           2
Dilithium
Li       -0.00039542     0.00000000     0.00000000
Li        2.72344542     0.00000000     0.00000000
           2
Lithium fluoride
Li       -0.00868681     0.00000000     0.00000000
 F        1.56038681     0.00000000     0.00000000
           2
Carbon monoxide
 O        0.00380494     0.00000000     0.00000000
 C        1.13413506     0.00000000     0.00000000
           2
Nitrogen
 N        0.00312867     0.00000000     0.00000000
 N        1.10237133     0.00000000     0.00000000
           2
Fluorine
 F        0.00756032     0.00000000     0.00000000
 F        1.39568968     0.00000000     0.00000000
           3
Carbon dioxide
 C       -0.00000000    -0.00000002    -0.00000001
 O       -1.16252082     0.00000001     0.00000001
 O        1.16252082     0.00000001     0.00000001
           2
Disodium
Na        0.04104865     0.00000000     0.00000000
Na        2.99779135     0.00000000     0.00000000
           2
Disilicon
Si        0.00786919     0.00000000     0.00000000
Si        2.27852081     0.00000000     0.00000000
           2
Diphosphorus
 P        0.00443341     0.00000000     0.00000000
 P        1.90005659     0.00000000     0.00000000
           2
Chlorine
Cl        0.01338464     0.00000000     0.00000000
Cl        2.02892536     0.00000000     0.00000000
           2
Sodium chloride
Na        0.00774157     0.00000000     0.00000000
Cl        2.36801843     0.00000000     0.00000000
           2
Silicon monoxide
Si        0.00545354     0.00000000     0.00000000
 O        1.51839646     0.00000000     0.00000000
           2
Carbon monosulfide
 C        0.00291288     0.00000000     0.00000000
 S        1.54473712     0.00000000     0.00000000
           3
Sulfur dioxide
 S        0.00000088     0.36467815     0.00000000
 O       -1.24392290    -0.36447529    -0.00000000
 O        1.24392114    -0.36447632    -0.00000000
           4
Boron trifluoride
 B        0.00000000     0.00000727     0.00000000
 F       -0.00003858    -1.30858963    -0.00000000
 F       -1.13325446     0.65432612    -0.00000000
 F        1.13329304     0.65425930    -0.00000000
           4
Aluminium trichloride
Al       -0.00023971     0.00000000    -0.00000000
Cl       -2.08066093     0.00000596     0.00000000
Cl        1.04041778    -1.80149450     0.00000000
Cl        1.04042811     1.80148854     0.00000000
           5
Carbon tetrafluoride
 C        0.00000000    -0.00001110     0.00000831
 F        0.00010359    -1.29032766    -0.28576051
 F       -0.00004725     0.69953183    -1.12126481
 F       -1.07911050     0.29531646     0.70350250
 F        1.07905416     0.29548638     0.70351757
           5
Carbon tetrachloride
 C       -0.00001158     0.00000000    -0.00000157
Cl       -1.55093675     0.00014649    -0.87984215
Cl        1.34652253    -0.00015405    -1.16892369
Cl        0.10206009    -1.45590984     1.02440343
Cl        0.10235810     1.45591740     1.02436295
           3
Carbonyl sulfide
 O        1.68467661    -0.00000002    -0.00000000
 C        0.52733868     0.00000004     0.00000000
 S       -1.04073071    -0.00000001    -0.00000000
           5
Silicon tetrafluoride
Si       -0.00007124     0.00004407     0.00000001
 F        0.17840514    -1.55626904    -0.00018601
 F       -1.52682223     0.35057345     0.00005910
 F        0.67427579     0.60266417     1.27904550
 F        0.67424619     0.60296652    -1.27891860
           3
Nitrous oxide
 N        1.19938829    -0.00000001    -0.00000000
 N        0.07195524     0.00000002     0.00000001
 O       -1.11302361    -0.00000001    -0.00000000
           3
Nitrosyl chloride
Cl        1.06100817     0.05914653     0.00000000
 N       -0.84052109    -0.52558103     0.00000000
 O       -1.58377632     0.33082161     0.00000000
           4
Nitrogen trifluoride
 N       -0.00001331    -0.00000000    -0.48570854
 F       -1.23130306    -0.00009309     0.11933626
 F        0.61573705    -1.06628945     0.11933144
 F        0.61557582     1.06638254     0.11933144
           4
Phosphorus trifluoride
 P       -0.00008371    -0.00000000     0.50630447
 F       -1.37096786    -0.00001010    -0.27520053
 F        0.68554342     1.18715575    -0.27512274
 F        0.68556092    -1.18714564    -0.27512274
           3
Ozone
 O        1.07407720     0.21552168     0.00000000
 O        0.00000320    -0.43104143    -0.00000000
 O       -1.07408040     0.21551975    -0.00000000
           3
Oxygen difluoride
 F       -1.09683947    -0.25454452     0.00000000
 O        0.00001234     0.60469435     0.00000000
 F        1.09682908    -0.25455266     0.00000000
           4
Chlorine trifluoride
Cl       -0.00000000     0.36808974    -0.00000000
 F        0.00000000    -1.25860031    -0.00000000
 F       -1.71278939     0.29054334     0.00000000
 F        1.71278939     0.29054334     0.00000000
           6
Tetrafluoroethylene
 C        0.66254527     0.00000000     0.00000000
 C       -0.66254528     0.00000000     0.00000000
 F        1.38412159    -1.09848760     0.00000000
 F        1.38412160     1.09848760    -0.00000000
 F       -1.38412159    -1.09848759    -0.00000000
 F       -1.38412159     1.09848759     0.00000000
           4
Tetraphosphorus
 P        1.08250774     0.75863750     0.29117716
 P       -0.32227675    -0.75753208     1.07441582
 P        0.28254037    -0.80473040    -1.05103088
 P       -1.04277136     0.80362498    -0.31456211
           4
Sulfur trioxide
 S        0.00000000     0.00001137    -0.00000000
 O       -0.00000352    -1.43147099     0.00000000
 O       -1.23970801     0.71572718     0.00000000
 O        1.23971153     0.71572108     0.00000000
           5
Phosphorus oxychloride
 P       -0.00008384    -0.00000000     0.43955770
 O       -0.00033365     0.00000003     1.89589205
Cl       -1.83469862    -0.00002962    -0.41899455
Cl        0.91743710     1.58883622    -0.41876728
Cl        0.91748840    -1.58880660    -0.41876726
           6
Phosphorus pentachloride
 P        0.00000001     0.00010991    -0.00000003
Cl        2.15501566     0.00000005    -0.00000001
Cl       -0.00000002     2.05429908    -0.00032896
Cl       -2.15501567     0.00000001    -0.00000001
Cl        0.00000001    -1.02748317    -1.77882081
Cl        0.00000002    -1.02691332     1.77914982
           5
Sulfuryl chloride
 S        0.00000000    -0.52948842    -0.00000000
 O        0.00000000    -1.20344086    -1.25647044
 O        0.00000000    -1.20344086     1.25647044
Cl        1.57816017     0.79251530     0.00000000
Cl       -1.57816017     0.79251530    -0.00000000
           4
Phosphorus trichloride
 P       -0.00000001    -0.00006659    -0.73226828
Cl        0.00008303     1.84694409     0.21618272
Cl       -1.59962208    -0.92337066     0.21621301
Cl        1.59953906    -0.92351445     0.21621301
           4
Disulfur dichloride
 S        0.81157565    -0.75008572     0.55248182
 S       -0.81154163    -0.75003663    -0.55250621
Cl        2.14647542     0.68580091    -0.19097762
Cl       -2.14650653     0.68576313     0.19099991
           3
Dichlorosilylene
Si        0.00003087     0.94338387     0.00000000
Cl       -1.63127101    -0.37736850     0.00000000
Cl        1.63124632    -0.37738850     0.00000000
           5
Chlorotrifluoromethane
 C       -0.35558177    -0.00000000     0.00001639
Cl        1.43001044    -0.00000000    -0.00002313
 F       -0.80255183     0.00001994    -1.24359226
 F       -0.80247912     1.07701707     0.62182951
 F       -0.80247912    -1.07703701     0.62179497
           8
Hexafluoroethane
 C       -0.77307756     0.00000001     0.00002058
 C        0.77307756     0.00000001    -0.00002058
 F       -1.21972264     0.00001307    -1.25172246
 F       -1.21966275     1.08404970     0.62589917
 F       -1.21966270    -1.08406278     0.62587653
 F        1.21972262    -0.00001307     1.25172247
 F        1.21966276     1.08406278    -0.62587653
 F        1.21966271    -1.08404971    -0.62589917
           4
Nitryl chloride
 N       -0.63376637     0.00000000    -0.00000000
Cl        1.26626245     0.00000000     0.00000000
 O       -1.10676042    -1.08889547     0.00000000
 O       -1.10676042     1.08889547     0.00000000
           2
Sodium fluoride
 F        0.00000000     0.00000000    -1.03858481
Na        0.00000000     0.00000000     0.84883709
           5
 Fluorochlorane trioxide
 F       -1.47893533    -0.00000002     0.00013839
Cl        0.16510076    -0.00000002    -0.00002575
 O        0.46537714    -0.00011293     1.38813141
 O        0.46515908     1.20227925    -0.69402193
 O        0.46515911    -1.20216625    -0.69421756
           5
  Dinitrogen trioxide
 O       -1.77621326     0.13799509    -0.00000003
 N       -1.05363325    -0.74259233     0.00000003
 N        0.63555527     0.02091578     0.00000001
 O        1.57499132    -0.72599283    -0.00000002
 O        0.56723682     1.21980418     0.00000001
           6
  Dinitrogen tetroxide
 O       -1.34578760    -1.09794209     0.00000000
 N       -0.88967607     0.00000156    -0.00000000
 N        0.88967607    -0.00000162    -0.00000000
 O       -1.34578214     1.09794573    -0.00000000
 O        1.34578769     1.09794212     0.00000000
 O        1.34578205    -1.09794570    -0.00000000
          12
  Benzene hexafluoride
 C       -1.39256613    -0.00004304     0.00000000
 C       -0.69624951    -1.20602256    -0.00000000
 C        0.69632406    -1.20597953    -0.00000000
 C        1.39256612     0.00004304     0.00000000
 C       -0.69632406     1.20597953    -0.00000000
 C        0.69624951     1.20602257    -0.00000000
 F       -2.71817759    -0.00008402     0.00000000
 F       -1.35904435    -2.35405182    -0.00000000
 F        1.35918986    -2.35396782    -0.00000000
 F        2.71817758     0.00008401     0.00000000
 F       -1.35918986     2.35396782    -0.00000000
 F        1.35904435     2.35405182    -0.00000000
          12
Chloropentafluorobenzene
 C       -1.11755698    -0.00000001    -0.00000000
 C        1.67440551     0.00000002     0.00000000
 C       -0.41360848    -1.20410295    -0.00000000
 C       -0.41360851     1.20410294    -0.00000000
 C        0.97855830    -1.20602326     0.00000000
 C        0.97855828     1.20602327    -0.00000000
Cl       -2.84336494    -0.00000003     0.00000000
 F        2.99835449     0.00000002     0.00000001
 F       -1.05777131    -2.35983347    -0.00000000
 F       -1.05777134     2.35983345    -0.00000000
 F        1.64267030    -2.35327815    -0.00000000
 F        1.64267017     2.35327822    -0.00000000
           4
 Phosgene
Cl       -1.45526388    -0.47487804    -0.00000000
 C        0.00000000     0.51532120     0.00000000
Cl        1.45526388    -0.47487804    -0.00000000
 O        0.00000000     1.68978903    -0.00000000
           2
Lithium-sodium (1:1)
Li        2.27753617     0.00000000     0.00000000
Na       -0.58140421     0.00000000     0.00000000
           3
  Beryllium difluoride
Be       -0.00000000     0.00000000     0.00000000
 F        1.37123037    -0.00000000    -0.00000000
 F       -1.37123037    -0.00000000    -0.00000000
           3
  Cyanogen chloride
 C        0.67206380     0.00000002    -0.00000001
 N        1.83106119    -0.00000001     0.00000001
Cl       -0.96386480    -0.00000000     0.00000000
           3
 Magnesium chloride
Mg       -0.00000000    -0.00000000     0.00000000
Cl        2.17759706     0.00000000    -0.00000000
Cl       -2.17759706     0.00000000    -0.00000000
           5
 Bromotrifluoromethane
 C       -0.87128566    -0.00000000     0.00001173
Br        1.08297295     0.00000000     0.00000033
 F       -1.31608977    -0.00019244    -1.24405772
 F       -1.31609503     1.07749752     0.62185782
 F       -1.31609503    -1.07730508     0.62219114
           5
Bromotrichloromethane
 C       -0.47642457    -0.00000001     0.00000845
Br        1.48850795    -0.00000000    -0.00002965
Cl       -1.06533412     0.00048456    -1.67936042
Cl       -1.06523336     1.45416491     0.84013185
Cl       -1.06523341    -1.45464945     0.83929258
           4
Carbonyl dibromide
 C        0.00000000    -0.81217886     0.00000000
 O        0.00000000    -1.98305654    -0.00000000
Br       -1.61105153     0.26270799    -0.00000000
Br        1.61105153     0.26270799    -0.00000000
           6
Trifluoroacetonitrile
 C        0.30382208     0.00000002     0.00001000
 C       -1.18257372     0.00000056     0.00002763
 F        0.75878207    -0.00008519    -1.24897420
 F        0.75883149    -1.08160207     0.62454476
 F        0.75883225     1.08168685     0.62439745
 N       -2.33547418     0.00000005     0.00001115
           2
Oxygen 
 O        0.00473011     0.00000000     0.00000000
 O        1.20979989     0.00000000     0.00000000
           2
Disulfur
 S        0.00788061     0.00000000     0.00000000
 S        1.91950939     0.00000000     0.00000000
           2
Sulfur monoxide
 O        0.01084132     0.00000000     0.00000000
 S        1.50691868     0.00000000     0.00000000
           8
1,1,1,2-Tetrachlorodifluoroethane
 C       -0.81064276     0.62212365     0.00007785
Cl       -2.20708421    -0.49094350     0.00011972
 C        0.56291532    -0.14245084    -0.00002040
 F       -0.87536556     1.39430072     1.08071759
 F       -0.87544885     1.39425220    -1.08060564
Cl        1.85367628     1.09519356     0.00003146
Cl        0.69494935    -1.14205817     1.46243186
Cl        0.69467800    -1.14180438    -1.46266358
           8
1,1,1-Trichlorotrifluoroethane
 C       -1.16391650    -0.00001005    -0.00005715
 C        0.39973952    -0.00002064    -0.00001289
Cl        0.96719246    -1.60816165    -0.50887213
Cl        0.96719369     1.24482146    -1.13821911
Cl        0.96703201     0.36334321     1.64719469
 F       -1.61927301    -0.26873301    -1.21843767
 F       -1.61928042    -0.92079153     0.84184773
 F       -1.61917841     1.18953837     0.37644376
           8
1,1,2,2-Tetrachlorodifluoroethane
Cl       -1.95039420     0.96469625     0.35091247
 C       -0.71745269    -0.32259616     0.25284251
Cl       -0.99176020    -1.34277532    -1.17381338
 C        0.71744528     0.32257816     0.25284118
 F       -0.80731697    -1.07259177     1.35488832
Cl        1.95041610    -0.96476178     0.35081179
 F        0.80732626     1.07244894     1.35496107
Cl        0.99173580     1.34292462    -1.17369010
          10
1,1,2,3,4,4-Hexachlorbuta-1,3-diene
Cl        1.16052814    -1.73869324    -1.34657092
Cl       -1.16052817    -1.73869323     1.34657093
Cl        3.28974095     0.29812893    -0.11403253
Cl        1.20178763     1.50841069     1.50108868
Cl       -3.28974095     0.29812894     0.11403251
Cl       -1.20178760     1.50841070    -1.50108867
 C        0.70972767    -0.51585545    -0.19240379
 C       -0.70972767    -0.51585544     0.19240380
 C        1.62744302     0.31814623     0.32363251
 C       -1.62744302     0.31814625    -0.32363250
           6
1,1-Dichloro-2,2-difluoroethene
Cl       -1.13219886     1.47888146    -0.00000000
 C       -0.24598277     0.00000000     0.00000000
Cl       -1.13219887    -1.47888145     0.00000000
 C        1.08682299    -0.00000000     0.00000000
 F        1.81839792     1.08342582     0.00000000
 F        1.81839791    -1.08342582    -0.00000000
           8
1,1-Dichlorotetrafluoroethane
Cl       -1.22229554    -1.46590016    -0.29977677
Cl       -1.22229546     1.46590020    -0.29977678
 F       -0.45598169     0.00000004     1.64840314
 F        1.67334308     1.08009242     0.38136810
 F        1.67334289    -1.08009279     0.38136765
 F        1.19479970     0.00000027    -1.43364732
 C       -0.42102805     0.00000001     0.31327031
 C        1.07656948    -0.00000003    -0.11369344
           8
1,2-Dichloro-1,1,2,2-tetrafluoroethane
 C        0.73322763     0.32052277     0.26510148
 F        1.30353110     1.45259486    -0.15024887
 C       -0.73322761     0.32052277    -0.26510148
 F       -0.72247296     0.30923419    -1.59326372
Cl        1.66108128    -1.06718429    -0.35258881
 F        0.72247296     0.30923423     1.59326371
Cl       -1.66108131    -1.06718425     0.35258883
 F       -1.30353107     1.45259487     0.15024885
           4
 Aluminium tribromide
Al        0.00104231     0.00044093    -0.00000000
Br       -1.38286922     1.76861932     0.00000000
Br        2.22449974     0.31191654     0.00000000
Br       -0.84198687    -2.08068661     0.00000000
           4
 Aluminium Trifluoride
Al       -0.00002168    -0.00019516    -0.00000000
 F        1.39826079    -0.84032802     0.00000000
 F       -1.42723309    -0.79013116     0.00000000
 F        0.02900308     1.63073634     0.00000000
           4
 Arsenic trichloride
As        0.00021819    -0.00002971     0.60242498
Cl        1.93874732     0.00495331    -0.43040258
Cl       -0.96533535    -1.68129591    -0.43017363
Cl       -0.97387945     1.67640625    -0.43013375
           3
 Beryllium chloride 
Be       -0.00000000     0.00000000     0.00000000
Cl       -1.80104700    -0.00000000    -0.00000000
Cl        1.80104700    -0.00000000    -0.00000000
           2
 Beryllium oxide
Be        0.00000000     0.00000000    -0.88232309
 O        0.00000000     0.00000000     0.44097409
           4
 Boron tribromide
 B        0.00008961     0.00000403     0.00000000
Br       -1.13898836     1.53293978    -0.00000000
Br        1.89714750     0.21984878    -0.00000000
Br       -0.75817164    -1.75278912    -0.00000000
           4
 Boron trichloride
 B        0.00001975    -0.00000000    -0.00000000
Cl       -0.87533109     1.51603623     0.00000000
Cl        1.75061043     0.00002629     0.00000000
Cl       -0.87528556    -1.51606252     0.00000000
           2
  Bromine
Br        0.00000000     0.00000000     1.15792993
Br        0.00000000     0.00000000    -1.15792993
           2
 Bromine chloride
Br        0.00000000     0.00000000     0.70794990
Cl        0.00000000     0.00000000    -1.45788190
           2
 Bromine fluoride
Br        0.00000000     0.00000000     0.36228417
 F        0.00000000     0.00000000    -1.40731217
           6
 Bromine pentafluoride 
Br        0.00000003     0.00000001    -0.26058390
 F       -1.73289204    -0.36073422    -0.09564591
 F        0.00000020     0.00000005     1.46503560
 F        1.73289201     0.36073420    -0.09564608
 F       -0.36073435     1.73289199    -0.09564600
 F        0.36073407    -1.73289205    -0.09564599
           5
 Bromochlorodifluoromethane
Br       -1.25492103     0.19734560     0.00000000
Cl        1.74339551     0.95511194    -0.00000000
 F        0.81086756    -1.15747552     1.07559668
 F        0.81086753    -1.15747552    -1.07559668
 C        0.60511470    -0.41608230     0.00000000
           6
 Bromotrifluoroethylene
Br       -1.37774593     0.15427794     0.00000000
 F        0.48339804    -1.83640013    -0.00000000
 F        1.41347887     1.56812373    -0.00000000
 F        2.67537713    -0.21017253     0.00000000
 C        0.37152314    -0.51653105    -0.00000000
 C        1.45046939     0.25939815    -0.00000000
           3
 Calcium bromide
Ca       -0.00000000    -0.00032755     0.00000000
Br        2.61994207     0.00008293    -0.00000000
Br       -2.61994207     0.00008293    -0.00000000
           3
 Calcium chloride
Ca       -0.00000000    -0.00000016    -0.00000000
Cl       -2.46870188     0.00000009     0.00000000
Cl        2.46870188     0.00000009     0.00000000
           3
 Calcium fluoride
Ca       -0.00000000     0.32021677     0.00000000
 F       -1.86843365    -0.33678340     0.00000000
 F        1.86843365    -0.33678340     0.00000000
           2
   Calcium oxide
Ca        0.00000000     0.00000000     0.51816676
 O        0.00000000     0.00000000    -1.29597776
           2
 Calcium sulfide
Ca        0.00000000     0.00000000     1.02594632
 S        0.00000000     0.00000000    -1.28278432
           2
 Chlorine fluoride
Cl        0.00000000     0.00000000     0.56914025
 F        0.00000000     0.00000000    -1.07460325
           8
 Chloropentafluoroethane
 C        0.44961697     0.46623202     0.00000000
Cl        1.76884899    -0.73205970     0.00000000
 F        0.53744602     1.23333740     1.08398260
 F        0.53744602     1.23333739    -1.08398260
 C       -0.93533309    -0.23324143     0.00000000
 F       -1.07193892    -0.98588055    -1.08407786
 F       -1.07193897    -0.98588046     1.08407792
 F       -1.88000048     0.70536618    -0.00000006
           6
 Chlorotrifluoroethene
Cl        1.74531773     0.45738903     0.00000000
 C        0.26158538    -0.40575442     0.00000000
 F        0.36346583    -1.72578720    -0.00000000
 C       -0.92669373     0.19011254     0.00000000
 F       -1.09449757     1.48839291    -0.00000000
 F       -2.06133255    -0.46827912     0.00000000
           8
 Dialuminium hexachloride
Al       -1.60853252     0.00000156    -0.00000006
Al        1.60853272     0.00000156     0.00000002
Cl        0.00000007     0.00002031     1.62600477
Cl        0.00000011     0.00002010    -1.62600482
Cl        2.63007892    -1.82016565     0.00000017
Cl        2.63012268     1.82014415    -0.00000013
Cl       -2.63007921    -1.82016535    -0.00000004
Cl       -2.63012272     1.82014402     0.00000008
           5
 Dibromodifluoromethane
 C        0.00000000    -0.69119879    -0.00000000
Br        1.62061703     0.40403717     0.00000000
Br       -1.62061702     0.40403718    -0.00000000
 F       -0.00000001    -1.46005718     1.07563703
 F       -0.00000000    -1.46005719    -1.07563703
           5
 Dichlorodifluoromethane
 C        0.00000000     0.34539991    -0.00000000
Cl        1.47128949    -0.66531193     0.00000000
Cl       -1.47128949    -0.66531194     0.00000000
 F       -0.00000000     1.11550414     1.07534560
 F       -0.00000000     1.11550413    -1.07534560
           3
 Disulfur monoxide
 S       -0.50964563     0.44455710     0.00000000
 S        1.29806097    -0.16493841     0.00000000
 O       -1.57595575    -0.55892709     0.00000000
           4
 (E)-difluorodiazene
 F        1.64474490     0.08246266    -0.00000000
 F       -1.64474478    -0.08246294    -0.00000000
 N        0.38899950    -0.47304349     0.00000000
 N       -0.38899966     0.47304388     0.00000000
           4
 Gallium trichloride
Ga        0.00008404     0.00000107     0.00000000
Cl       -0.96000581    -1.89708218    -0.00000000
Cl       -1.16318759     1.77978705    -0.00000000
Cl        2.12302776     0.11729301    -0.00000000
           2
 Germanium oxide
Ge        0.00000000     0.00000000     0.32602544
 O        0.00000000     0.00000000    -1.30439944
           2
 Germanium sulfide
Ge        0.00000000     0.00000000     0.67588563
 S        0.00000000     0.00000000    -1.35184263
           5
 Germanium tetrachloride
Cl        0.36771320     0.00017312    -2.10365485
Ge       -0.00001922    -0.00000001     0.00003834
Cl       -2.10597739    -0.00199862     0.35453414
Cl        0.86747228     1.74464095     0.87436966
Cl        0.87083254    -1.74281541     0.87467000
           5
 Germanium tetrafluoride
 F        1.34216095     1.03611256    -0.00106403
Ge        0.00012869     0.00015944    -0.00000016
 F        0.53002817    -1.61034710     0.00155829
 F       -0.93629436     0.28816316     1.38367895
 F       -0.93639548     0.28545101    -1.38417260
          12
 Hexachlorobenzene
Cl        1.56401962     2.70912033     0.00000002
Cl       -1.56413776     2.70905213    -0.00000002
Cl        3.12820457     0.00006821     0.00000001
Cl       -3.12820457    -0.00006821    -0.00000001
Cl        1.56413776    -2.70905213    -0.00000004
Cl       -1.56401962    -2.70912034     0.00000004
 C        0.70102301     1.21425108     0.00000001
 C       -0.70107596     1.21422051    -0.00000000
 C        1.40211516     0.00003057     0.00000000
 C       -1.40211516    -0.00003057     0.00000000
 C        0.70107596    -1.21422051    -0.00000000
 C       -0.70102301    -1.21425108     0.00000001
           8
 Hexachloroethane
Cl        1.40154160    -1.67760817     0.00001154
Cl        1.40194024     0.83858533     1.45265499
Cl        1.40194021     0.83856534    -1.45266654
Cl       -1.40154156     1.67760817    -0.00001153
Cl       -1.40194025    -0.83858533    -1.45265498
Cl       -1.40194024    -0.83856534     1.45266653
 C        0.79471336    -0.00010046    -0.00000001
 C       -0.79471336     0.00010046    -0.00000000
          10
 Hexafluoro-1,3-butadiene
 F       -1.22492006     1.72465235    -0.67438548
 F        1.22492017     1.72465232     0.67438548
 F       -2.82452084    -0.38348307    -0.07767022
 F       -1.16124773    -1.48887693     0.78258983
 F        2.82452084    -0.38348315     0.07767013
 F        1.16124763    -1.48887698    -0.78258977
 C       -0.71600680     0.61626618    -0.11551485
 C        0.71600682     0.61626614     0.11551494
 C       -1.54518576    -0.38241527     0.19355824
 C        1.54518574    -0.38241530    -0.19355827
          10
 Hexafluoroacetone
 C       -1.31441592    -0.08351473     0.00429677
 C       -0.00000003     0.74411579    -0.00000022
 C        1.31441587    -0.08351480    -0.00429688
 O        0.00000009     1.93625103    -0.00000017
 F       -1.55023230    -0.53483171    -1.23094560
 F       -1.20183967    -1.13084206     0.82497587
 F       -2.33136883     0.66834776     0.39169924
 F        2.33136805     0.66834652    -0.39170361
 F        1.55023432    -0.53482753     1.23094663
 F        1.20183841    -1.13084495    -0.82497218
           2
 Lithium bromide
Li        0.00000000     0.00000000    -2.01333280
Br        0.00000000     0.00000000     0.17416080
           3
 Magnesium bromide
Mg       -0.00000000    -0.00001105    -0.00000000
Br        2.32885720     0.00000168     0.00000000
Br       -2.32885719     0.00000168     0.00000000
           3
 Magnesium fluoride
Mg        0.00000000     0.00000138    -0.00000000
 F        1.73904844    -0.00000087     0.00000000
 F       -1.73904844    -0.00000087     0.00000000
           3
 Nitrosyl bromide
Br       -0.68009965     0.02423131     0.00000000
 N        1.40239559    -0.52858950     0.00000000
 O        2.12783267     0.34320798     0.00000000
           4
 Nitryl fluoride
 N        0.20030000    -0.00000000     0.00000000
 O        0.65165660     1.09227189    -0.00000000
 O        0.65165650    -1.09227195    -0.00000000
 F       -1.24490434     0.00000005    -0.00000000
          12
 Octafluoro-2-butene
 F        0.46994093     1.70739688     0.00000002
 F       -0.46994094    -1.70739691     0.00000002
 F        2.61202043     0.40340304     1.07921807
 F        2.61202005     0.40340192    -1.07921878
 F        2.09828583    -1.40231150     0.00000067
 F       -2.61202031    -0.40340273    -1.07921827
 F       -2.61202019    -0.40340217     1.07921858
 F       -2.09828579     1.40231150    -0.00000033
 C        0.54493892     0.38323998     0.00000004
 C       -0.54493892    -0.38324002     0.00000001
 C        1.98672723    -0.07907344     0.00000001
 C       -1.98672723     0.07907344    -0.00000001
          12
 Octafluorocyclobutane
 C        0.82890505    -0.73074194     0.07836601
 C        0.73073959     0.82890525    -0.07836251
 C       -0.82890760     0.73074062     0.07836562
 C       -0.73074282    -0.82890752    -0.07836753
 F        1.08660561     1.23269863    -1.30185673
 F        1.35855219     1.54091067     0.85307005
 F        1.54091398    -1.35854663    -0.85306930
 F        1.23269969    -1.08660664     1.30185972
 F       -1.35855206    -1.54091046     0.85306916
 F       -1.08660416    -1.23270024    -1.30186247
 F       -1.54090766     1.35855386    -0.85307073
 F       -1.23270395     1.08660306     1.30185931
          11
 Octafluoropropane
 F       -0.00000022    -1.37031333     1.09701025
 F        0.00000022    -1.37031337    -1.09701024
 F        2.34300097    -0.59697708     0.00000627
 F        1.36724891     1.00352158    -1.08392052
 F        1.36724314     1.00353077     1.08391447
 F       -2.34300099    -0.59697707    -0.00000673
 F       -1.36724297     1.00353112    -1.08391425
 F       -1.36724907     1.00352122     1.08392076
 C       -0.00000000    -0.59668995    -0.00000001
 C        1.30635373     0.23539390     0.00000002
 C       -1.30635374     0.23539390    -0.00000004
           8
 Pentachlorofluoroethane
Cl        1.66347003     1.45637050     0.19055137
 C        0.81146125     0.00004067    -0.38920986
 C       -0.69883059    -0.00001725     0.07629615
Cl        1.66356790    -1.45622481     0.19068807
 F        0.82583080    -0.00001011    -1.72277492
Cl       -0.81738214    -0.00025948     1.84642035
Cl       -1.49843422    -1.44978548    -0.59239809
Cl       -1.49854191     1.44989673    -0.59190650
           6
 Pentafluorophosphorane
 P        0.00000001     0.00003558     0.00001431
 F       -0.00000006    -0.70298629    -1.38117459
 F        1.57738475     0.00022534     0.00004806
 F       -1.57738474     0.00022533     0.00004814
 F       -0.00000001     1.54772308     0.08206698
 F        0.00000005    -0.84524546     1.29898808
           4
 Perfluoroperoxide
 O       -0.50170805     0.55802949     0.37891962
 O        0.50170805     0.55802949    -0.37891962
 F        1.44941834    -0.46980964     0.11042545
 F       -1.44941833    -0.46980964    -0.11042545
           2
 Phosphorus nitride
 P        0.00000000     0.00000000     0.47337555
 N        0.00000000     0.00000000    -1.01410955
           5
 Phosphorus (V) oxyfluoride
 P       -0.16488384     0.00000936     0.00000000
 O       -1.60703145    -0.00012740    -0.00000000
 F        0.54048922     1.36680744     0.00001943
 F        0.54064988    -0.68337454     1.18362787
 F        0.54064988    -0.68334089    -1.18364730
           5
 Phosphorus (V) sulfide trifluoride
 P       -0.15346729    -0.00003062    -0.00001401
 F       -0.88734811     0.33572716     1.32105634
 F       -0.88719674     0.97631507    -0.95122871
 F       -0.88751397    -1.31186674    -0.36984277
 S        1.73052033    -0.00007462     0.00002257
           2
 Potassium bromide
Br        0.00000000     0.00000000     0.99490983
 K        0.00000000     0.00000000    -1.83573583
           2
 Potassium chloride
Cl        0.00000000     0.00000000    -1.40977278
 K        0.00000000     0.00000000     1.26114878
           2
 Potassium fluoride
 F        0.00000000     0.00000000    -1.43915778
 K        0.00000000     0.00000000     0.67987878
           7
 Selenium hexafluoride
Se        0.00000000    -0.00000000     0.00000000
 F        1.70218317    -0.00262850     0.00741894
 F        0.00711553    -0.17192198    -1.69348207
 F       -0.00336435    -1.69349498     0.17190915
 F        0.00336435     1.69349498    -0.17190915
 F       -0.00711553     0.17192198     1.69348207
 F       -1.70218317     0.00262850    -0.00741894
           2
 Silicon monosulfide
Si        0.00000000     0.00000000    -1.03616497
 S        0.00000000     0.00000000     0.90665197
           2
  Sodium bromide
Na        0.00000000     0.00000000    -1.90814822
Br        0.00000000     0.00000000     0.59883522
           3
 Sulfur dichloride
Cl       -1.61051834    -0.39432888     0.00000000
 S       -0.00000000     0.86257959     0.00000000
Cl        1.61051834    -0.39432888     0.00000000
           3
 Sulfur difluoride
 F       -1.22393612    -0.47461290     0.00000000
 S        0.00000000     0.56404766     0.00000000
 F        1.22393612    -0.47461290     0.00000000
           7
 Sulfur hexafluoride
 S       -0.00000000    -0.00000000     0.00000000
 F       -0.14487298    -0.02084855     1.56706532
 F        1.48367401     0.50509955     0.14388351
 F       -0.50481664     1.49048864    -0.02683983
 F        0.50481664    -1.49048864     0.02683983
 F       -1.48367401    -0.50509955    -0.14388351
 F        0.14487298     0.02084855    -1.56706532
           5
 Sulfur tetrafluoride
 S        0.00000000    -0.00000007     0.38888773
 F        0.00000000     1.21368902    -0.60654767
 F       -0.00000000    -1.21368864    -0.60654795
 F        1.65129579    -0.00000013     0.27932168
 F       -1.65129579    -0.00000013     0.27932168
           6
 Tetrachloroethylene
 C        0.67226455     0.00000000     0.00000000
 C       -0.67226456    -0.00000000    -0.00000000
Cl        1.59633391     1.45428045     0.00000000
Cl        1.59633392    -1.45428045    -0.00000000
Cl       -1.59633392     1.45428045    -0.00000000
Cl       -1.59633391    -1.45428045     0.00000000
           5
 Tetrachlorosilane
Cl       -0.00035256     1.75853961     1.03478177
Cl        0.00029814    -1.56182551     1.31297143
Cl        1.66604436    -0.09803400    -1.17386124
Cl       -1.66598995    -0.09868885    -1.17388360
Si       -0.00000000     0.00001093    -0.00001045
           6
 Tetrafluorohydrazine
 F        1.57828921    -0.55470141    -0.40049932
 N        0.60797368     0.41186651    -0.47975435
 N       -0.60797383    -0.41186634    -0.47975432
 F       -0.67353311    -1.02580717     0.75410964
 F       -1.57828930     0.55470149    -0.40049911
 F        0.67353332     1.02580696     0.75410978
           7
 Trichloroacetyl chloride
Cl       -0.42545348     1.07200703     1.46821461
Cl       -1.92861598    -0.94215276    -0.00000334
Cl       -0.42545229     1.07201476    -1.46820923
Cl        2.32697170     0.01674154    -0.00000057
 O        0.74296201    -2.05159664    -0.00000219
 C       -0.46341110     0.05743579    -0.00000007
 C        0.79187316    -0.87396130    -0.00000129
           5
 Trichlorofluoromethane
 C        0.00003249    -0.00000104     0.25588171
Cl        1.58484801    -0.58545719    -0.31577037
Cl       -1.29947319    -1.07976464    -0.31574897
Cl       -0.28540273     1.66524178    -0.31573404
 F        0.00003085    -0.00003607     1.58191117
           4
 (Z)-difluorodiazene
 F        1.17839133     0.53254113    -0.00000000
 N        0.60864772    -0.72251509     0.00000000
 N       -0.60864772    -0.72251509    -0.00000000
 F       -1.17839133     0.53254113     0.00000000
           4
          Cyanogen
 C       -0.68760795    -0.00017100    -0.00000246
 C        0.68760795    -0.00018119     0.00000237
 N       -1.84634102     0.00014928     0.00000081
 N        1.84634102     0.00015253    -0.00000073
           6
 2-Butynedinitirile
 C       -1.96736481    -0.00000004    -0.00000918
 C       -0.60573108     0.00000707    -0.00000344
 C        0.60573107     0.00001305    -0.00000058
 C        1.96736481     0.00001135     0.00000690
 N        3.12997673    -0.00001703    -0.00000187
 N       -3.12997673    -0.00000991     0.00000727
           7
         Pentafluoromethylamine
 C       -0.58995152     0.00003801     0.00319356
 N        0.77721015     0.00001315     0.59770327
 F       -1.19870198     1.08332789     0.44507017
 F       -1.19860797    -1.08327374     0.44519304
 F       -0.56912210    -0.00001913    -1.31611265
 F        1.38322310     1.08758812    -0.00832159
 F        1.38298631    -1.08765684    -0.00839273
           9
           Pentafluoroguanidine
 C       -0.07626273    -0.33090725     0.02729495
 N        1.17608112     0.25908389    -0.38317957
 N       -0.16686361    -1.58558516     0.19875389
 N       -1.21227987     0.56508023     0.08625409
 F       -1.46040021    -1.95764427     0.45575194
 F        2.03702969    -0.77580017    -0.66817811
 F        1.71887261     0.81266429     0.77630975
 F       -1.35110954     0.98770477    -1.23639322
 F       -0.74655224     1.70330440     0.72762817
          23
      Hexadecafluoroheptane
 C       -1.13102235     0.01103588    -0.34822826
 C       -0.03666554    -1.02061469     0.07319056
 C        1.40721399    -0.68880672    -0.46330081
 F        0.00131982    -1.10593093     1.41729292
 F       -0.39161675    -2.21317235    -0.42328334
 C       -2.43749048    -0.11930965     0.49183328
 F       -0.66736857     1.26202813    -0.19871363
 F       -1.42126043    -0.19887045    -1.64424863
 C        2.30560405     0.08840699     0.54458673
 F        1.30183418     0.01614630    -1.60700100
 F        2.02032788    -1.84960195    -0.73426536
 C       -3.66369664     0.59281157    -0.14690175
 F       -2.75408835    -1.41737090     0.63950038
 F       -2.22790261     0.42907317     1.69770226
 C        3.58482397     0.69570945    -0.09866116
 F        2.69618382    -0.76522656     1.50363941
 F        1.61857311     1.09908126     1.10145693
 F       -4.65272510     0.60977947     0.74146349
 F       -3.35365734     1.84516930    -0.47455657
 F       -4.07104750    -0.05683913    -1.23080658
 F        4.37274927     1.14514475     0.87328380
 F        3.26966409     1.70768704    -0.89895131
 F        4.24084432    -0.22869447    -0.79568521
          18
     Perfluoro-2-methylpent-2-ene
 C        1.18267104    -1.41094861     0.01400477
 C        1.01309213     0.10581876     0.08140041
 F        0.20735388    -1.99222871    -0.69076730
 F        2.33515994    -1.72070693    -0.58640431
 F        1.20218074    -1.95716917     1.23281342
 C        2.30123291     0.89389810    -0.13006101
 C       -0.15640944     0.70682776     0.31812712
 F       -0.28137237     2.02244344     0.30133508
 C       -1.51502148     0.09437712     0.66048002
 C       -2.49626330     0.08558993    -0.54393010
 F       -1.40564094    -1.15597595     1.12695450
 F       -2.07472096     0.86066811     1.61820839
 F       -3.66104366    -0.42104630    -0.15976310
 F       -2.68141667     1.33106939    -0.97739181
 F       -2.00504848    -0.64835775    -1.53736888
 F        3.26378898     0.39467319     0.65680733
 F        2.71325732     0.79999293    -1.39870935
 F        2.17950458     2.18625684     0.16161978
          27
 Perfluoro-2-methyl-3-isopropylpent-2-ene
 C        1.73321212    -1.97888610    -0.24981796
 F        0.89863432    -2.77150906     0.42772127
 F        1.76316561    -2.35907731    -1.52340826
 F        2.94834982    -2.19519790     0.27221794
 C        1.38510417    -0.48673220    -0.07254517
 C        2.65596873     0.37604674    -0.09114844
 F        3.31862540     0.35401094     1.06119869
 F        2.39369025     1.64797753    -0.40388854
 F        3.46341561    -0.08779582    -1.05401382
 C        0.15054844     0.01756966     0.09568911
 C       -0.06550213     1.37565014     0.80890393
 F        0.93052141     1.57786945     1.68922771
 F       -1.19744534     1.25896553     1.53870630
 C       -0.20016189     2.68368010    -0.08380908
 C       -1.10952694    -0.80519465    -0.23677914
 F       -0.76413249    -1.82055040    -1.08517553
 C       -2.17634130    -0.05645248    -1.11007348
 F       -3.17994228    -0.90039372    -1.34402694
 F       -2.67138292     1.04373818    -0.55802595
 F       -1.61744165     0.26955139    -2.27345808
 C       -1.78139149    -1.46554798     1.03446194
 F       -0.93481024    -1.47307688     2.06496795
 F       -2.11931002    -2.71589824     0.75548758
 F       -2.87773476    -0.80397733     1.40129715
 F       -0.09721876     2.37204295    -1.37732642
 F        0.74650093     3.55757663     0.22608147
 F       -1.37735408     3.26041485     0.12248714
          21
 Undecafluoro(trifluoromethyl)cyclohexane
 C        0.15538336     1.30834616    -0.14798296
 C       -1.33245820     1.19763003     0.25116085
 C        1.03021183     0.16769934     0.46958909
 F        0.62011056     2.48967616     0.27117649
 F        0.22038330     1.26225528    -1.49584145
 C       -1.98377302    -0.13550670    -0.25026992
 F       -1.99846805     2.23580165    -0.26742342
 F       -1.40906899     1.24989676     1.59204583
 C        0.22551439    -1.17783787     0.60519401
 C        2.36069375    -0.00760844    -0.32060919
 F        1.38233667     0.56399208     1.72190358
 C       -0.95437451    -1.30925855    -0.38663264
 F       -0.29608078    -1.23010109     1.84351870
 F        1.03389894    -2.23692770     0.43798995
 F       -1.57902183    -2.46869301    -0.14614206
 F       -0.46770132    -1.32820153    -1.63781622
 F       -2.53925670     0.07884095    -1.44995580
 F       -2.93569671    -0.49374289     0.62076616
 F        2.16630983    -0.63140915    -1.47828536
 F        3.21987992    -0.70758984     0.41214662
 F        2.89743479     1.18874908    -0.56332584
          24
 Undecafluoro(pentafluorethyl)cyclohexane
 C        0.48338633    -1.33985948     0.18599492
 C        1.91488049    -1.10976030    -0.34843157
 C       -0.54044949    -0.26754495    -0.32668413
 F        0.07767381    -2.55140964    -0.20625200
 F        0.55185073    -1.30526670     1.53402105
 C        2.50888160     0.25587507     0.13347343
 F        2.69720907    -2.10714826     0.08074721
 F        1.87474036    -1.12900593    -1.69109859
 C        0.15506002     1.14367895    -0.48778302
 C       -1.81355296    -0.25417968     0.58139424
 F       -0.93567001    -0.66777050    -1.56896829
 C        1.40910746     1.33893910     0.39885018
 F        0.56032219     1.25512593    -1.76560816
 F       -0.68787676     2.15228390    -0.22232824
 F        1.91845422     2.54919661     0.13642637
 F        1.03806804     1.29471612     1.68820704
 F        3.18857153     0.05698543     1.27013511
 F        3.34510880     0.70940100    -0.80899337
 F       -1.63513228     0.57284885     1.62119612
 C       -3.13248867     0.13657762    -0.16779221
 F       -2.03560062    -1.49404529     1.06269246
 F       -2.97499478     1.20006257    -0.94895087
 F       -3.54721992    -0.88347769    -0.90951043
 F       -4.05755135     0.40831315     0.74785139
          16
      Decafluorocyclohexene
 C        1.50545969    -0.19043554     0.09527498
 C        0.70323386     1.07073512    -0.31463208
 C        0.66568250    -1.43788088     0.02848230
 F        1.98510719    -0.01795131     1.34660841
 F        2.56044895    -0.31641219    -0.73337214
 C       -0.70327332     1.07061438     0.31456464
 F        0.57411105     1.08192809    -1.65416606
 F        1.36739288     2.16634979     0.07362153
 C       -0.66566565    -1.43800520    -0.02844853
 C       -1.50547586    -0.19060330    -0.09529430
 F       -2.56054495    -0.31638661     0.73326966
 F       -1.98507445    -0.01804846    -1.34667514
 F       -1.36761587     2.16619594    -0.07343926
 F       -0.57404531     1.08175259     1.65411718
 F        1.36088754    -2.56127022     0.06667516
 F       -1.36064255    -2.56152433    -0.06660587
          28
 cis-Perfluorobicyclo[4.4.0]decane
 C       -1.32875615     1.47395247     0.01561238
 C       -2.53410335     0.65160781    -0.49732256
 C       -2.58564340    -0.78857683     0.12435295
 F       -3.65917352     1.30593434    -0.18404843
 F       -2.43920413     0.55849756    -1.83300881
 C       -1.18465475    -1.30948259     0.60879661
 F       -3.40243822    -0.77279156     1.18568604
 F       -3.07230839    -1.63373836    -0.79176253
 C        0.04371668     0.78723033    -0.29789417
 F       -1.35356607     2.67370105    -0.57516984
 F       -1.48293386     1.64128471     1.34379633
 C       -0.04371129    -0.78730838    -0.29788595
 F       -0.99972814    -0.91159934     1.87701169
 F       -1.19781799    -2.65061032     0.57304616
 C        1.18489273     1.30972697     0.60845807
 F        0.38600848     1.16352742    -1.56577079
 C        1.32871268    -1.47397777     0.01562015
 F       -0.38632696    -1.16367314    -1.56564527
 C        2.58586299     0.78816668     0.12454472
 F        1.19823489     2.65082502     0.57158449
 F        0.99986496     0.91307055     1.87705631
 C        2.53400152    -0.65177470    -0.49747218
 F        1.48266442    -1.64080964     1.34392216
 F        1.35345510    -2.67387752    -0.57482184
 F        3.65911466    -1.30632070    -0.18490350
 F        2.43845759    -0.55823394    -1.83311351
 F        3.07329327     1.63327038    -0.79123297
 F        3.40220327     0.77181891     1.18623608
          28
 trans-Perfluorobicyclo[4.4.0]decane
 C        1.28247250     1.49208706    -0.04893184
 C        2.57711938     0.71080840     0.30899114
 C        2.57686859    -0.71115209    -0.30907125
 F        3.62573435     1.39216180    -0.17435203
 F        2.69414533     0.61447401     1.64128700
 C        1.28216605    -1.49221077     0.04926344
 F        2.69334841    -0.61463403    -1.64139889
 F        3.62558951    -1.39269052     0.17377361
 C       -0.01580553     0.70732982     0.31667629
 F        1.27843250     2.64946867     0.63211265
 F        1.33720394     1.75135627    -1.36489988
 C       -0.01585482    -0.70743597    -0.31667266
 F        1.27786305    -2.64985484    -0.63135112
 F        1.33683595    -1.75096061     1.36532859
 C       -1.31036692     1.54152695    -0.04134580
 F       -0.00982952     0.53879323     1.67364962
 C       -1.31071858    -1.54142017     0.04107892
 F       -0.00946694    -0.53893821    -1.67363145
 C       -2.55599533     0.66211386    -0.38932136
 F       -1.60909276     2.29027209     1.02756331
 F       -1.09221245     2.35397685    -1.08593594
 C       -2.55607640    -0.66174480     0.38956720
 F       -1.60985666    -2.28953000    -1.02817800
 F       -1.09274155    -2.35451396     1.08518444
 F       -3.66702274    -1.35016446     0.10364159
 F       -2.54133411    -0.37618220     1.70379773
 F       -3.66674792     1.35078243    -0.10323875
 F       -2.54167265     0.37624519    -1.70350032
          26
 Perfluorobicyclo[4.4.0]dec-1,6-ene
 C        2.54132591     0.69413975    -0.33205183
 C        2.54202546    -0.69372919     0.33102623
 C        1.27787155     1.49361238     0.06720660
 F        3.63291820     1.37429080     0.03701392
 F        2.54511585     0.53739307    -1.66843065
 C        1.27805620    -1.49354925    -0.06631920
 F        2.54808247    -0.53728223     1.66739519
 F        3.63312416    -1.37366625    -0.03992573
 C        0.00006659    -0.66802540     0.00046826
 F        1.18746882    -2.55829104     0.75384945
 F        1.44028101    -1.94763762    -1.32676913
 C       -0.00007548     0.66797891     0.00041269
 C       -1.27784116    -1.49361339     0.06719787
 C       -1.27804325     1.49358368    -0.06630276
 F        1.44111423     1.94613921     1.32810776
 F        1.18672610     2.55938841    -0.75146867
 C       -2.54135102    -0.69415373    -0.33192841
 C       -2.54209804     0.69377471     0.33092420
 F       -2.54538297    -0.53750410    -1.66831889
 F       -3.63283060    -1.37439376     0.03735424
 F       -3.63318469     1.37361618    -0.04021987
 F       -2.54822850     0.53742835     1.66730658
 F       -1.44009348     1.94802265    -1.32663730
 F       -1.18734967     2.55814813     0.75408859
 F       -1.18675439    -2.55922040    -0.75174739
 F       -1.44096660    -1.94644307     1.32800168
          25
 cis-Perfluorobicyclo[4.3.0]nonane
 C       -2.02864037    -0.97416599     0.18026385
 C       -2.15242137     0.55392363     0.39938648
 C       -0.56208053    -1.46909384     0.26729814
 F       -2.75077919    -1.60747360     1.11422514
 F       -2.51181786    -1.27575412    -1.03597488
 C       -1.18824907     1.36384877    -0.51768824
 F       -3.40819076     0.92687903     0.11130959
 F       -1.90629943     0.82979275     1.68736000
 C        0.26412211     0.82848565    -0.60820384
 F       -1.17477745     2.64222754    -0.10138891
 F       -1.70225102     1.31556734    -1.75987115
 C        0.37706066    -0.71981400    -0.70706748
 C        1.24629771     1.25853418     0.52559669
 F        0.80257320     1.32295159    -1.76293622
 C        1.88971976    -0.98631918    -0.41959307
 F        0.05917117    -1.11894852    -1.96442122
 F       -0.54611361    -2.77636031    -0.01885372
 F       -0.12423497    -1.28587463     1.53235247
 C        2.37216742     0.15625079     0.54406219
 F        0.63840642     1.30163257     1.71920911
 F        1.75943835     2.46012269     0.25834066
 F        2.53086129    -0.32407291     1.78088881
 F        3.52806109     0.66924554     0.11438038
 F        2.11461130    -2.19238317     0.11631893
 F        2.55366060    -0.89491031    -1.57874515
           5
          Tetrabromomethane
Br       -1.94429379    -0.02994210    -0.18868951
 C       -0.00003978    -0.00000091     0.00001646
Br        0.82588610     0.01868519    -1.77038594
Br        0.53414557     1.60057919     0.98467881
Br        0.58426818    -1.58932214     0.97439413
           8
 1,1,2-Trichloro-1,2,2-trifluoroethane
 C        0.57456955    -0.15392848     0.31794585
Cl        0.80060558    -1.76523817    -0.39595268
 C       -0.72085160     0.52391898    -0.23778979
Cl        1.97087850     0.89310165    -0.06547021
 F        0.46061165    -0.25722831     1.64143988
 F       -0.80720090     1.75022429     0.27336786
Cl       -2.17516226    -0.39662346     0.24116370
 F       -0.65861664     0.60861213    -1.56002324
           8
 1,1,1,2,2-Pentafluoro-2-bromoethane
 C       -0.16457035     0.65214427     0.00000428
 C       -1.32861625    -0.37229169    -0.00000599
 F       -0.26955427     1.41559769     1.08432110
 F       -0.26943989     1.41568681    -1.08424917
Br        1.56689811    -0.25012368     0.00000564
 F       -2.47837391     0.30099621    -0.00030547
 F       -1.27432718    -1.13487030     1.08433003
 F       -1.27397125    -1.13517387    -1.08411885
           8
 1,2-Dibromo-1,1,2,2-tetrafluoroethane
 C        0.68079556    -0.75172278     0.37968582
 C       -0.68075289    -0.75171110    -0.37971212
 F        0.46045904    -0.72338396     1.68885869
 F        1.30124569    -1.89261105     0.07288172
Br        1.82064395     0.74407393    -0.13694438
 F       -1.30111655    -1.89265462    -0.07298111
Br       -1.82067851     0.74402187     0.13697997
 F       -0.46047157    -0.72320375    -1.68889051
           8
 1,2-Dibromo-1-chloro-1,2,2-trifluoroethane
 C        0.70984123     0.48071950     0.71568997
 C       -0.71468750     0.71306895     0.10839858
 F        0.56195844    -0.06994481     1.91887560
 F        1.28556544     1.67269308     0.86712012
Br        1.86540136    -0.65179499    -0.37201807
 F       -1.34769245     1.51531994     0.97610738
Br       -1.71287492    -0.95809492    -0.01142505
Cl       -0.61411731     1.52953475    -1.46136654
          11
     1,2-Dichlorohexafluoropropane
 C       -1.16003442     0.35057293    -0.23334235
Cl       -2.11286961    -1.08474253     0.24431638
 F       -1.79390975     1.43187189     0.21545682
 F       -1.08736762     0.41144467    -1.55991706
 C        0.27645858     0.32840592     0.37993499
 F        0.16446345     0.18632699     1.71172527
Cl        1.05241377     1.89277429     0.00004076
 C        1.20833402    -0.80914980    -0.13579633
 F        0.71657263    -1.99912507     0.19999102
 F        2.40338855    -0.68049216     0.43172972
 F        1.34362211    -0.75508623    -1.45557391
          12
    Bromopentafluorobenzene
 C        2.23206047    -0.00006700     0.00001664
 C        1.53638935    -1.20623577     0.00008316
 C        1.53648296     1.20615358     0.00005985
 C        0.14400910    -1.20274909     0.00018651
 C        0.14409870     1.20281913     0.00018630
 C       -0.55929250     0.00006456     0.00022031
Br       -2.44189426     0.00002364    -0.00011063
 F       -0.49682117    -2.36127598     0.00015624
 F        2.20092514     2.35317145    -0.00010387
 F       -0.49659348     2.36141450     0.00019491
 F        3.55577914    -0.00009753    -0.00019056
 F        2.20073181    -2.35330140    -0.00007265
           5
    Methane
 C       -0.00000022    -0.00000004    -0.00000000
 H        0.13652957    -1.08337021    -0.00209141
 H       -1.06692369     0.23240118     0.00163440
 H        0.46621724     0.42389200     0.89179006
 H        0.46417955     0.42707749    -0.89133305
           6
   Ethylene
 C       -0.66393758    -0.00000000     0.00000000
 C        0.66393758     0.00000000    -0.00000000
 H       -1.23820941    -0.92173995    -0.00000000
 H       -1.23820941     0.92173995    -0.00000000
 H        1.23820941    -0.92173995     0.00000000
 H        1.23820941     0.92173995    -0.00000000
           8
   Ethane
 C       -0.76543674    -0.00000000     0.00000023
 C        0.76543674    -0.00000000    -0.00000022
 H       -1.16413405     0.00041445    -1.01975272
 H       -1.16413167     0.88292636     0.51023545
 H       -1.16413169    -0.88334080     0.50951762
 H        1.16413417    -0.00041443     1.01975269
 H        1.16413161     0.88334080    -0.50951765
 H        1.16413163    -0.88292635    -0.51023549
           7
 Propyne
 C        0.15915623    -0.00000502     0.00000001
 C        1.36086673     0.00000157    -0.00000000
 C       -1.29705998     0.00000132    -0.00000000
 H        2.42300727     0.00000709    -0.00000002
 H       -1.69260391    -1.02152135     0.00031759
 H       -1.69258615     0.51049476    -0.88482677
 H       -1.69258618     0.51104486     0.88450915
           7
             Allene
 C       -0.00000000     0.00000000     0.00000000
 C       -1.30201910    -0.00000000    -0.00000000
 C        1.30201910    -0.00000000    -0.00000000
 H       -1.87032370     0.69331542    -0.61393086
 H       -1.87032370    -0.69331542     0.61393086
 H        1.87032370     0.61393086     0.69331542
 H        1.87032370    -0.61393086    -0.69331543
           7
             Cyclopropene
 C       -0.88160875    -0.00000001    -0.00000000
 C        0.47985843    -0.64534648    -0.00000000
 C        0.47985842     0.64534648     0.00000000
 H       -1.48345604    -0.00000001    -0.91216994
 H       -1.48345604    -0.00000001     0.91216994
 H        1.01844847    -1.57716561    -0.00000000
 H        1.01844844     1.57716562    -0.00000000
           9
            Propene
 C       -1.25567020    -0.22632575     0.00000000
 C       -0.10740523     0.44468990    -0.00000000
 H       -1.28089410    -1.31305155    -0.00000000
 H       -2.21541745     0.27991591     0.00000000
 H       -0.13199119     1.53430304     0.00000000
 C        1.25841783    -0.17672997     0.00000000
 H        1.20252525    -1.26926302    -0.00000000
 H        1.83595571     0.13618351     0.87894142
 H        1.83595571     0.13618352    -0.87894141
           9
           Cyclopropane
 C       -0.00002974    -0.87030701    -0.00000000
 C       -0.75370724     0.43518208     0.00000000
 C        0.75373697     0.43513057     0.00000000
 H       -0.00004992    -1.46099380     0.90975684
 H       -0.00004992    -1.46099380    -0.90975685
 H       -1.26522027     0.73052335    -0.90977447
 H       -1.26522028     0.73052335     0.90977447
 H        1.26527020     0.73043688     0.90977447
 H        1.26527019     0.73043689    -0.90977447
          11
   Propane
 C       -0.00000000     0.57800338     0.00000000
 C       -1.27636549    -0.26904878     0.00000000
 C        1.27636549    -0.26904878     0.00000000
 H        0.00000000     1.23809449     0.87660551
 H       -0.00000000     1.23809448    -0.87660552
 H       -2.17473017     0.35666798    -0.00000002
 H        2.17473017     0.35666798    -0.00000008
 H       -1.32069356    -0.91616862    -0.88348267
 H       -1.32069359    -0.91616859     0.88348269
 H        1.32069362    -0.91616855     0.88348271
 H        1.32069354    -0.91616866    -0.88348264
          10
          1,3-Butadiene
 C        1.84427865     0.11771064     0.00000000
 C        0.60988214    -0.39632164    -0.00000000
 C       -0.60988214     0.39632161    -0.00000000
 C       -1.84427866    -0.11771061     0.00000000
 H        2.72709093    -0.51174509     0.00000000
 H        2.01149883     1.19123949     0.00000000
 H        0.47872348    -1.47784069    -0.00000000
 H       -0.47872344     1.47784069    -0.00000000
 H       -2.01149887    -1.19123943     0.00000000
 H       -2.72709088     0.51174515     0.00000000
          10
            But-2-yne
 C       -2.05946001    -0.00001155    -0.00000001
 C       -0.60203200     0.00001757     0.00000002
 C        0.60203184     0.00001757     0.00000002
 C        2.05946013    -0.00001155    -0.00000001
 H       -2.45897271     1.02057270     0.00238466
 H       -2.45892611    -0.50825700    -0.88505458
 H       -2.45892606    -0.51238740     0.88266983
 H        2.45897286     1.02057277     0.00238459
 H        2.45892620    -0.51238738     0.88266992
 H        2.45892625    -0.50825709    -0.88505460
          10
          Methylidenecyclopropane 
 C        0.30700810     0.00000000    -0.00000000
 C       -0.94056351     0.76953743     0.00000000
 C       -0.94056351    -0.76953743     0.00000000
 C        1.62429540    -0.00000000     0.00000000
 H       -1.24592665     1.27747625    -0.91153574
 H       -1.24592664     1.27747625     0.91153574
 H       -1.24592664    -1.27747625     0.91153574
 H       -1.24592665    -1.27747625    -0.91153574
 H        2.19313337     0.92534967     0.00000000
 H        2.19313336    -0.92534968     0.00000000
          10
          Bicyclo[1.1.0]butane
 C       -1.13542321    -0.00000000     0.31630133
 C        1.13542322    -0.00000000     0.31630133
 C       -0.00000000    -0.74291458    -0.32017426
 C        0.00000000     0.74291459    -0.32017426
 H       -1.23647139     0.00000000     1.40435044
 H       -2.08385097    -0.00000000    -0.21684940
 H        1.23647138    -0.00000001     1.40435044
 H        2.08385098    -0.00000000    -0.21684939
 H       -0.00000001    -1.44215470    -1.14138705
 H        0.00000000     1.44215470    -1.14138704
          10
          Cyclobutene
 C        0.78925233    -0.66902252    -0.00000000
 C        0.78925231     0.66902254     0.00000000
 C       -0.72476947    -0.78602299     0.00000000
 C       -0.72476949     0.78602297    -0.00000000
 H        1.57321070    -1.41860011    -0.00000000
 H        1.57321066     1.41860015     0.00000000
 H       -1.17049646    -1.24642912    -0.88858229
 H       -1.17049646    -1.24642912     0.88858229
 H       -1.17049650     1.24642909     0.88858229
 H       -1.17049650     1.24642909    -0.88858229
          12
        Cyclobutane
 C       -1.06114006     0.22336327     0.12529192
 C        1.06114006    -0.22336327     0.12529192
 C       -0.22336327    -1.06114006    -0.12529192
 C        0.22336327     1.06114006    -0.12529191
 H       -1.92364250     0.40491458    -0.52122570
 H       -1.38956651     0.29249496     1.16689792
 H        1.92364250    -0.40491458    -0.52122569
 H        1.38956651    -0.29249496     1.16689792
 H       -0.40491458    -1.92364250     0.52122569
 H       -0.29249496    -1.38956651    -1.16689792
 H        0.40491458     1.92364250     0.52122569
 H        0.29249496     1.38956651    -1.16689792
          12
          2-Methylprop-1-ene
 C       -0.00000000     1.43358745     0.00000000
 C       -0.00000000     0.10042747    -0.00000000
 H        0.92358509     2.00435721     0.00000002
 H       -0.92358510     2.00435721    -0.00000002
 C        1.27565960    -0.70213256     0.00000000
 H        2.16019777    -0.06018689     0.00000011
 H        1.32777637    -1.35831047     0.87858143
 H        1.32777646    -1.35831030    -0.87858154
 C       -1.27565960    -0.70213256     0.00000000
 H       -2.16019777    -0.06018690    -0.00000021
 H       -1.32777632    -1.35831056    -0.87858137
 H       -1.32777651    -1.35831023     0.87858160
          14
        Butane
 C        1.95988928     0.13164550    -0.00000005
 C        0.57026455    -0.51224727     0.00000005
 C       -0.57026454     0.51224726     0.00000006
 C       -1.95988929    -0.13164549    -0.00000005
 H        2.75258259    -0.62340167     0.00000003
 H       -2.75258258     0.62340170    -0.00000002
 H        2.10268707     0.76410417    -0.88355889
 H        2.10268710     0.76410440     0.88355863
 H       -2.10268707    -0.76410420    -0.88355887
 H       -2.10268714    -0.76410435     0.88355865
 H        0.46806564    -1.16574380     0.87691954
 H        0.46806556    -1.16574390    -0.87691935
 H       -0.46806563     1.16574379     0.87691954
 H       -0.46806554     1.16574389    -0.87691935
          14
          2-Methylpropane
 C       -0.00008887     0.00000000    -0.36505723
 H       -0.00009160     0.00000000    -1.46440139
 C       -1.46099872     0.00000308     0.10473845
 H       -1.51829497     0.00000325     1.20022774
 H       -1.99629589     0.88533216    -0.25505613
 H       -1.99629961    -0.88532378    -0.25505605
 C        0.73052166    -1.26513424     0.10472222
 H        0.75881717    -1.31488390     1.20021408
 H        0.23189401    -2.17148077    -0.25541920
 H        1.76500160    -1.28555885    -0.25477745
 C        0.73052700     1.26513116     0.10472222
 H        0.75882278     1.31488066     1.20021408
 H        1.76500700     1.28555143    -0.25477751
 H        0.23190314     2.17147980    -0.25541915
          13
   Spiro[2.2]pentane
 C        0.00000000    -0.00000000    -0.00000003
 C        1.26950476    -0.53888743     0.54195762
 C        1.26950480     0.53888741    -0.54195761
 C       -1.26950476     0.54195763     0.53888742
 C       -1.26950480    -0.54195761    -0.53888741
 H        1.57389617    -1.54169864     0.25640622
 H        1.57389613    -0.24764361     1.54313043
 H        1.57389624     0.24764358    -1.54313040
 H        1.57389618     1.54169863    -0.25640621
 H       -1.57389617     1.54313042     0.24764359
 H       -1.57389612     0.25640625     1.54169865
 H       -1.57389624    -0.25640622    -1.54169861
 H       -1.57389619    -1.54313041    -0.24764357
          12
   Benzene
 C        1.39420181     0.00000683     0.00000000
 C        0.69710595    -1.20739743    -0.00000000
 C       -0.69709413    -1.20740426    -0.00000000
 C       -1.39420181    -0.00000683     0.00000000
 C       -0.69710595     1.20739743    -0.00000000
 C        0.69709412     1.20740426    -0.00000000
 H        2.47977801     0.00001215     0.00000000
 H        1.23989193    -2.14753614    -0.00000000
 H       -1.23987089    -2.14754828    -0.00000000
 H       -2.47977801    -0.00001215     0.00000000
 H       -1.23989193     2.14753614     0.00000000
 H        1.23987089     2.14754828    -0.00000000
          10
   Buta-1,2-diene
 H        2.41002808    -0.20624942    -0.88143184
 C        1.78130493    -0.38026588    -0.00000123
 H        1.47068150    -1.42730023     0.00025253
 C        0.58875636     0.54468939     0.00000219
 H        2.41028219    -0.20591263     0.88118093
 C       -0.65595691     0.15661649     0.00000383
 H        0.79859458     1.61456975    -0.00002056
 C       -1.89898726    -0.23415927    -0.00000227
 H       -2.44410780    -0.40479216    -0.92512202
 H       -2.44412054    -0.40478421     0.92511100
          13
        2-Methylbuta-1,3-diene
 C       -1.59205698     0.88080248    -0.00000015
 C       -0.51974477     0.07587537    -0.00000006
 C        0.82650391     0.65454521     0.00000030
 C        1.97683745    -0.02637886    -0.00000020
 C       -0.66116597    -1.42582810     0.00000008
 H       -1.48891044     1.96156367     0.00000052
 H       -2.60333537     0.48786412    -0.00000074
 H        0.86035737     1.74306610     0.00000060
 H        2.93352703     0.48431187    -0.00000038
 H        2.00988496    -1.11081523    -0.00000051
 H       -0.18036557    -1.86831166    -0.88028714
 H       -1.71242838    -1.72273729    -0.00000901
 H       -0.18038155    -1.86830974     0.88029710
          15
  Cyclopentane
 C       -0.32399462     1.25216868    -0.12400238
 C       -0.42026742    -1.21425971     0.15976855
 C        0.99465930    -0.77074744    -0.25476171
 C       -1.30726555     0.04891667    -0.01929603
 C        1.06298510     0.68261756     0.23831921
 H       -0.30750999     1.63428075    -1.15071073
 H       -0.61389084     2.08876610     0.51813318
 H       -0.78449301    -2.07068261    -0.41503387
 H        1.78206662    -1.40832943     0.15871777
 H       -0.41094697    -1.51922947     1.21271818
 H        1.09396905    -0.79595596    -1.34777709
 H       -1.92226434    -0.02582326    -0.92118510
 H        1.20406501     0.69381468     1.32670695
 H       -2.00009615     0.16477110     0.81925257
 H        1.88626919     1.25391754    -0.20115098
          17
     Pentane
 C        0.00000000    -0.32267152     0.00000003
 C       -1.28253810     0.51675348     0.00000000
 C        1.28253810     0.51675348    -0.00000000
 C       -2.55829532    -0.33105828    -0.00000001
 C        2.55829532    -0.33105828    -0.00000001
 H       -0.00000000    -0.98538050    -0.87725980
 H        0.00000000    -0.98538044     0.87725990
 H       -1.28184626     1.17797013    -0.87695732
 H       -1.28184629     1.17797014     0.87695731
 H        1.28184629     1.17797014     0.87695732
 H        1.28184627     1.17797013    -0.87695732
 H       -2.60349691    -0.97785707     0.88353653
 H       -2.60349688    -0.97785709    -0.88353655
 H        2.60349695    -0.97785698    -0.88353662
 H        2.60349683    -0.97785718     0.88353646
 H       -3.45629736     0.29511210    -0.00000003
 H        3.45629736     0.29511210     0.00000012
          17
             2,2-Dimethylpropane
 C       -0.00002621    -0.00000000    -0.00009270
 C       -0.98182852    -0.00004022    -1.18549082
 C       -0.79067028     0.00004359     1.32059730
 C        0.88625977    -1.25672893    -0.06750759
 C        0.88625815     1.25672555    -0.06759153
 H       -0.44735763    -0.00007190    -2.14218247
 H       -1.62774973    -0.88503333    -1.16395042
 H       -1.62775078     0.88495356    -1.16400961
 H       -0.11720694     0.00007289     2.18509710
 H       -1.43233267     0.88505622     1.39766315
 H       -1.43233154    -0.88496471     1.39772225
 H        1.59715281    -1.28450144     0.76603263
 H        0.28230228    -2.16998338    -0.02160936
 H        1.46295476    -1.28462964    -0.99892695
 H        1.59715110     1.28455469     0.76594689
 H        1.46295317     1.28456478    -0.99901271
 H        0.28229948     2.16998230    -0.02175437
          14
   Cyclohexa-1,3-diene
 H       -2.06124219    -1.27200281    -0.20717959
 C       -1.22032269    -0.73115139     0.23957728
 C        1.23117633    -0.72499135    -0.10569704
 C        0.08798778     1.42289286     0.06578524
 C        1.23117539     0.72499295     0.10569705
 C       -1.22032364     0.73114981    -0.23957727
 C        0.08798963    -1.42289275    -0.06578526
 H        2.18097102    -1.22360007    -0.27673432
 H        0.08825884     2.50227696     0.18811478
 H        2.18096944     1.22360289     0.27673434
 H       -1.38486999     0.76288012    -1.32934802
 H        0.08826208    -2.50227685    -0.18811484
 H       -1.38486894    -0.76288190     1.32934804
 H       -2.06124382     1.27200015     0.20717965
          14
           Cyclohexa-1,4-diene
 H       -2.17603544    -0.00000009    -0.86913060
 C       -1.49821133    -0.00000005     0.00000006
 C        0.66573366    -1.25358334    -0.00000003
 C        0.66573357     1.25358338    -0.00000002
 C        1.49821133     0.00000005     0.00000006
 C       -0.66573366     1.25358334    -0.00000004
 C       -0.66573357    -1.25358338    -0.00000004
 H        1.20635309    -2.19750530    -0.00000010
 H       -1.20635293    -2.19750538    -0.00000011
 H        2.17603539     0.00000008    -0.86913064
 H       -1.20635309     2.19750530    -0.00000012
 H        1.20635294     2.19750538    -0.00000008
 H       -2.17603520    -0.00000008     0.86913092
 H        2.17603524     0.00000008     0.86913087
          18
  Cyclohexane
 C        1.46578987    -0.00002222     0.23041555
 C       -0.73287257    -1.26926230     0.23039870
 C       -0.73283403     1.26928452     0.23039877
 C        0.73287251     1.26926234    -0.23039869
 C        0.73283403    -1.26928458    -0.23039862
 C       -1.46578983     0.00002225    -0.23041572
 H        1.53115063    -0.00002317     1.32780540
 H        2.49686577    -0.00003787    -0.14207047
 H       -0.76549035    -1.32547886     1.32781723
 H       -1.24843670    -2.16231766    -0.14175906
 H       -0.76545002     1.32550191     1.32781731
 H       -1.24837111     2.16235556    -0.14175882
 H        0.76549020     1.32547897    -1.32781721
 H        1.24843667     2.16231767     0.14175909
 H        0.76545012    -1.32550237    -1.32781713
 H        1.24837107    -2.16235549     0.14175933
 H       -1.53115017     0.00002328    -1.32780558
 H       -2.49686587     0.00003789     0.14206990
          20
  Hexane
 C       -0.66688793    -0.37743211    -0.00000008
 C        0.66688792     0.37743199     0.00000001
 C       -1.89235281     0.54374367    -0.00000021
 C        1.89235286    -0.54374370    -0.00000016
 C       -3.22043946    -0.21949693     0.00000022
 C        3.22043943     0.21949705     0.00000018
 H       -0.71069768    -1.03843503    -0.87732527
 H       -0.71069781    -1.03843496     0.87732515
 H        0.71069770     1.03843503    -0.87732509
 H        0.71069772     1.03843475     0.87732532
 H       -1.84875759     1.20354842    -0.87691053
 H       -1.84875736     1.20354895     0.87690970
 H        1.84875766    -1.20354846    -0.87691047
 H        1.84875753    -1.20354897     0.87690976
 H       -3.30739934    -0.86198131     0.88355339
 H       -3.30739957    -0.86198193    -0.88355247
 H        3.30739931     0.86198142     0.88355335
 H        3.30739938     0.86198208    -0.88355251
 H       -4.07590726     0.46365254     0.00000009
 H        4.07590731    -0.46365231    -0.00000004
          20
         2-Ethylbutane
 C        0.00000004    -0.05953917    -0.19861833
 C       -1.26280247     0.67043993     0.29966325
 C        1.26280262     0.67043956     0.29966362
 C       -2.58177472     0.16638426    -0.29714159
 C        2.58177477     0.16638425    -0.29714174
 C       -0.00000022    -1.54156408     0.20574064
 H        0.00000020    -0.00815745    -1.29884458
 H       -1.15869102     1.73885012     0.06995687
 H        1.15869122     1.73884992     0.06995799
 H       -1.30605692     0.60030477     1.39585233
 H        1.30605720     0.60030363     1.39585264
 H       -3.42322234     0.77804449     0.04410853
 H        3.42322252     0.77804398     0.04410897
 H       -2.56222736     0.21170219    -1.39221638
 H        2.56222738     0.21170328    -1.39221648
 H       -2.79476107    -0.86843981    -0.01216754
 H        2.79476094    -0.86844016    -0.01216876
 H       -0.00000075    -1.64489034     1.29823135
 H       -0.87999067    -2.06582408    -0.17765585
 H        0.87999056    -2.06582415    -0.17765499
          15
             Toluene
 C       -0.94904549     0.00000002    -0.00945291
 C       -0.23133573    -1.20043724    -0.00775426
 C       -0.23133571     1.20043725    -0.00775427
 C        1.16164428    -1.20329622     0.00198942
 C        1.16164430     1.20329621     0.00198942
 C        1.86426685    -0.00000001     0.00768189
 C       -2.45908243     0.00000001     0.00964583
 H       -2.84374274    -0.00000099     1.03734061
 H       -2.86575182     0.88573200    -0.48749881
 H       -2.86575183    -0.88573105    -0.48750050
 H        1.69843937    -2.14706687     0.00081629
 H        1.69843941     2.14706685     0.00081631
 H        2.94954962    -0.00000002     0.01198952
 H       -0.77136185    -2.14347450    -0.01622285
 H       -0.77136182     2.14347452    -0.01622284
          23
  Heptane
 C       -0.00000000    -0.49001794     0.00000018
 C       -1.28215031     0.35004084     0.00000032
 C        1.28215032     0.35004083     0.00000022
 C       -2.56485818    -0.48959314    -0.00000020
 C        2.56485818    -0.48959315     0.00000004
 C       -3.84062124     0.35825166    -0.00000020
 C        3.84062123     0.35825167    -0.00000031
 H       -0.00000003    -1.15227243    -0.87733737
 H        0.00000002    -1.15227266     0.87733756
 H       -1.28309804     1.01250962    -0.87727385
 H       -1.28309830     1.01250898     0.87727496
 H        1.28309824     1.01250919     0.87727470
 H        1.28309812     1.01250937    -0.87727412
 H       -2.56415908    -1.15080205     0.87693545
 H       -2.56415872    -1.15080149    -0.87693626
 H        2.56415873    -1.15080185    -0.87693577
 H        2.56415910    -1.15080171     0.87693595
 H       -3.88582568     1.00504906    -0.88354372
 H       -3.88582605     1.00504854     0.88354368
 H        3.88582605     1.00504888     0.88354333
 H        3.88582563     1.00504875    -0.88354407
 H       -4.73859375    -0.26797762    -0.00000057
 H        4.73859376    -0.26797759    -0.00000049
          16
   (1Z,3Z,5E,7E)‐cycloocta‐1,3,5,7‐tetraene
 C       -1.56717665    -0.67163317    -0.37037083
 C       -1.56916084     0.66698430    -0.37037083
 C        1.56717666     0.67163317    -0.37037082
 C        1.56916083    -0.66698431    -0.37037084
 C       -0.67163301     1.56717437     0.37037031
 C        0.66698415     1.56915854     0.37037032
 C        0.67163301    -1.56717437     0.37037032
 C       -0.66698414    -1.56915854     0.37037032
 H       -2.36297412    -1.17531616    -0.91982484
 H       -2.36644800     1.16830592    -0.91982484
 H        2.36297413     1.17531616    -0.91982483
 H        2.36644798    -1.16830592    -0.91982486
 H       -1.17531535     2.36296759     0.91983091
 H        1.16830513     2.36644143     0.91983093
 H        1.17531536    -2.36296756     0.91983094
 H       -1.16830514    -2.36644141     0.91983096
          26
  Octane
 C       -0.62555771    -0.44300849     0.00000024
 C        0.62555769     0.44300818     0.00000026
 C       -1.93716189     0.35029954    -0.00000006
 C        1.93716194    -0.35029973     0.00000005
 C       -3.18873888    -0.53504436     0.00000012
 C        3.18873876     0.53504442     0.00000015
 C       -4.49422596     0.26626610    -0.00000032
 C        4.49422604    -0.26626571    -0.00000038
 H       -0.60146428    -1.10479012    -0.87733221
 H       -0.60146449    -1.10478986     0.87733290
 H        0.60146427     1.10478978    -0.87733222
 H        0.60146438     1.10478958     0.87733288
 H       -1.96212598     1.01229951    -0.87728428
 H       -1.96212609     1.01230002     0.87728377
 H        1.96212613    -1.01229977    -0.87728411
 H        1.96212623    -1.01230012     0.87728395
 H       -3.16410983    -1.19576344     0.87695637
 H       -3.16410963    -1.19576407    -0.87695565
 H        3.16410961     1.19576350     0.87695639
 H        3.16410929     1.19576412    -0.87695561
 H       -4.56282184     0.91102466    -0.88353514
 H       -4.56282205     0.91102529     0.88353402
 H        4.56282206    -0.91102420    -0.88353524
 H        4.56282235    -0.91102492     0.88353392
 H       -5.36904649    -0.39192472    -0.00000018
 H        5.36904639     0.39192535    -0.00000026
          18
          Naphthalene
 C        0.00000000     0.71577827     0.00000000
 C        0.00000000    -0.71577827     0.00000000
 C        1.24302480     1.40007604     0.00000000
 C       -1.24302479     1.40007603     0.00000000
 C        1.24302479    -1.40007603     0.00000000
 C       -1.24302479    -1.40007603     0.00000000
 C       -2.42940279     0.70740594    -0.00000000
 C        2.42940279     0.70740594    -0.00000000
 H        1.23926109     2.48651793    -0.00000000
 H       -1.23926109     2.48651793    -0.00000000
 C       -2.42940279    -0.70740594    -0.00000000
 C        2.42940279    -0.70740595    -0.00000000
 H        1.23926108    -2.48651792    -0.00000000
 H       -1.23926108    -2.48651792    -0.00000000
 H       -3.37331941     1.24329589    -0.00000000
 H        3.37331941     1.24329588    -0.00000000
 H       -3.37331940    -1.24329589    -0.00000000
 H        3.37331940    -1.24329589    -0.00000000
          18
  Azulene
 C        2.69544806     0.00000320    -0.00000000
 C        1.88989967     1.14850495    -0.00000000
 C        1.88990244    -1.14850201    -0.00000000
 C        0.54435297     0.74955441     0.00000000
 C        0.54435671    -0.74953659     0.00000000
 C       -0.56044660     1.59116717     0.00000000
 C       -0.56040799    -1.59114900     0.00000000
 C       -1.91642817     1.26344217    -0.00000000
 C       -1.91640533    -1.26345993    -0.00000000
 C       -2.50779875    -0.00002043    -0.00000000
 H        3.77892233    -0.00000003    -0.00000000
 H        2.23498463     2.17380303    -0.00000000
 H        2.23500647    -2.17379622    -0.00000000
 H       -0.33220198     2.65643074     0.00000000
 H       -0.33217076    -2.65641206     0.00000000
 H       -2.60435522     2.10488753    -0.00000000
 H       -2.60429622    -2.10493415    -0.00000000
 H       -3.59601198    -0.00002575    -0.00000000
           3
        Methylene
 C       -0.00000005     0.06089531     0.00000000
 H       -0.99472957    -0.36253335     0.00000000
 H        0.99473014    -0.36253311     0.00000000
          24
 1,2,3,4-Tetramethylbenzene
 C       -2.90937502     0.59995274     0.00000821
 C       -1.39992283     0.55920644    -0.00000077
 C       -0.70600406    -0.66678652    -0.00000856
 C        0.70215850    -0.68636191    -0.00000131
 C        1.42129726     0.52657558    -0.00000244
 C        0.71571027     1.72936702    -0.00000237
 C       -0.67293903     1.74705891     0.00000256
 C        2.93435055     0.56814694    -0.00000284
 C        1.44275137    -2.00981371     0.00001315
 C       -1.51318525    -1.94732575    -0.00001038
 H       -3.27088009     1.63152104     0.00008054
 H       -3.33299450     0.09827052    -0.87869417
 H       -3.33298658     0.09814565     0.87864200
 H        1.26476432     2.66684831    -0.00000269
 H       -1.20089439     2.69668649     0.00000848
 H        3.28692200     1.60293326    -0.00002331
 H        3.36267991     0.07594349    -0.88092311
 H        3.36267933     0.07597977     0.88093836
 H        2.52377883    -1.87202851     0.00009638
 H        1.19383152    -2.61362012     0.88030140
 H        1.19396246    -2.61356871    -0.88034898
 H       -0.89028472    -2.84087435    -0.00023511
 H       -2.16881317    -2.00355021    -0.87766144
 H       -2.16848252    -2.00376505     0.87787810
          21
 1,1-Dimethylcyclopentane
 C        0.67935449     0.00000004    -0.00732041
 C       -0.22445057     1.19651537    -0.38949673
 C       -0.22445066    -1.19651238    -0.38950538
 C       -1.66004760     0.77920382     0.00512885
 C       -1.66004681    -0.77920413     0.00512603
 C        0.96837781    -0.00000549     1.50570956
 C        2.00341537     0.00000289    -0.77971719
 H       -0.16553437     1.35299289    -1.47378619
 H        0.09255971     2.13148254     0.08483342
 H        0.09256048    -2.13148350     0.08481643
 H       -0.16553622    -1.35298072    -1.47379629
 H       -2.40123630     1.19146784    -0.68537071
 H       -1.91720343     1.16246339     0.99735877
 H       -2.40123754    -1.19146674    -0.68537219
 H       -1.91719846    -1.16246733     0.99735565
 H        1.54782115     0.88482196     1.79252230
 H        1.54781998    -0.88483572     1.79251608
 H        0.04989969    -0.00000692     2.10132564
 H        1.83014428     0.00000676    -1.86172353
 H        2.60516500    -0.88359497    -0.53722555
 H        2.60516480     0.88359914    -0.53721919
          15
 1,1-Dimethylcyclopropane
 C        0.99005358     1.27603703    -0.00000002
 C       -1.13748380     0.00000015    -0.75652770
 C       -1.13748380     0.00000024     0.75652770
 C        0.16929583     0.00000001     0.00000000
 H        0.34925861     2.16359152    -0.00000022
 H        1.63604851     1.33109611     0.88471687
 H        1.63604879     1.33109591    -0.88471672
 C        0.99005299    -1.27603739     0.00000002
 H       -1.43690852    -0.91047135     1.26602329
 H       -1.43690833     0.91047199     1.26602311
 H       -1.43690849    -0.91047152    -1.26602317
 H       -1.43690837     0.91047182    -1.26602323
 H        0.34925759    -2.16359158     0.00000012
 H        1.63604796    -1.33109676    -0.88471683
 H        1.63604811    -1.33109667     0.88471678
          30
 1,2,3,4,5,6-Hexamethylbenzene
 C       -1.86989641     2.24455982     0.07886793
 C       -0.89960921     1.07996692     0.00997309
 C        0.48546496     1.31906848    -0.00999364
 C        1.38504478     0.23910517     0.01004498
 C        0.89960877    -1.07996675    -0.00997239
 C       -0.48546528    -1.31906836     0.00999337
 C       -1.38504518    -0.23910517    -0.01004566
 C       -2.87882472    -0.49688745    -0.07885248
 C       -1.00912122    -2.74161311     0.07885591
 C        1.86989645    -2.24455939    -0.07886368
 C        2.87882443     0.49688724     0.07884923
 C        1.00912212     2.74161275    -0.07885676
 H       -2.16774171     2.60092570    -0.91708335
 H       -2.78517204     1.97417879     0.60906471
 H       -1.43834736     3.09651343     0.60787880
 H       -3.33668044    -0.57459812     0.91712464
 H       -3.40064323     0.30197551    -0.60941166
 H       -3.10256514    -1.42561034    -0.60737002
 H       -0.31712793    -3.39965198     0.60808944
 H       -1.96220428    -2.79377600     0.60880385
 H       -1.16997999    -3.17730134    -0.91710726
 H        2.16774523    -2.60091857     0.91708899
 H        1.43834655    -3.09651673    -0.60786769
 H        2.78517031    -1.97418069    -0.60906480
 H        3.40064264    -0.30197240     0.60941389
 H        3.33667946     0.57458966    -0.91712887
 H        3.10256611     1.42561392     0.60735940
 H        1.16999770     3.17729528     0.91710621
 H        1.96219747     2.79377590    -0.60881895
 H        0.31712265     3.39965607    -0.60807635
          21
 1,2,3-Trimethylbenzene
 C       -2.53819507    -0.77746964     0.00000015
 C       -1.22077919    -0.03236366    -0.00000005
 C       -1.23633022     1.36602821     0.00000000
 C       -0.05535954     2.09786254    -0.00000004
 C        1.16352904     1.42928598    -0.00000001
 C        1.21346905     0.03413944    -0.00000005
 C        2.55218325    -0.66529890     0.00000016
 C        0.01475252    -0.70679830    -0.00000018
 C        0.08774879    -2.21752615    -0.00000011
 H       -3.37594286    -0.07530663     0.00000109
 H       -2.64821836    -1.42057189     0.88083029
 H       -2.64821934    -1.42057062    -0.88083081
 H       -2.19189208     1.88275621     0.00000010
 H       -0.08458849     3.18301325    -0.00000002
 H        2.09230087     1.99287801     0.00000006
 H        3.37126070     0.05834483     0.00000153
 H        2.67621121    -1.30998716     0.87868791
 H        2.67621252    -1.30998518    -0.87868887
 H        0.62842992    -2.59151684    -0.87808442
 H        0.62842182    -2.59151715     0.87808914
 H       -0.89796909    -2.68263867    -0.00000470
          22
  1,2,3-Trimethylcyclopent-1-ene
 C       -2.55888795     0.26796060     0.23483227
 C       -1.12984673    -0.13299435     0.03101959
 C       -0.05317749     0.65216304    -0.12056809
 C        1.20886191    -0.16540894    -0.37017090
 C        0.77087561    -1.60274783     0.00322932
 C       -0.76891547    -1.60006712    -0.09298558
 C        2.45434956     0.30486220     0.39191224
 C       -0.00296220     2.15044791    -0.14191672
 H       -2.95767516    -0.15843825     1.16486088
 H       -3.19326000    -0.11586338    -0.57557220
 H       -2.69412961     1.35139655     0.27958720
 H        1.44341674    -0.11555271    -1.44689946
 H        1.07051352    -1.80463320     1.03838785
 H        1.24254134    -2.36583221    -0.62282484
 H       -1.12135987    -1.99766135    -1.05716666
 H       -1.24286259    -2.21932058     0.67923744
 H        2.76196511     1.31179720     0.09130585
 H        3.29909098    -0.36690829     0.20423461
 H        2.27012982     0.31661946     1.47255817
 H       -0.99056953     2.60358200    -0.02728347
 H        0.42295157     2.51411009    -1.08709444
 H        0.63825021     2.54439169     0.65641636
          21
 1,2,4-Trimethylbenzene
 C        1.72047582    -1.89862182    -0.00102742
 C        0.71666161    -0.77092320    -0.00006481
 C        1.14275162     0.57262665     0.00275146
 C       -0.64955161    -1.05002414    -0.00526213
 C        2.61080780     0.92290919     0.00498915
 C        0.17575036     1.57737830    -0.00099895
 C       -1.62122144    -0.04356079    -0.00626906
 C       -1.18562216     1.28038905    -0.00639008
 C       -3.09103109    -0.38976860     0.00904093
 H        2.37885763    -1.85534157    -0.87725921
 H        1.22091738    -2.87081129    -0.00671735
 H        2.37219696    -1.86239348     0.88051718
 H       -0.96919937    -2.09001422    -0.01028033
 H        3.12723157     0.51965485    -0.87481961
 H        3.12594475     0.51455142     0.88315904
 H        2.75580342     2.00639105     0.00817353
 H        0.49473023     2.61639468    -0.00293649
 H       -1.91288686     2.08760619    -0.01183592
 H       -3.32193334    -1.19052880    -0.70149353
 H       -3.70693918     0.47686717    -0.24719695
 H       -3.40984677    -0.73854804     0.99915924
          24
 1,1,2-Trimethylcyclopentane
 C       -0.74272787    -0.16162945     0.01430179
 C        0.36036610     0.76319239     0.62103965
 C        0.02431515    -0.89462929    -1.11085374
 C        1.64676444    -0.10887583     0.57976540
 C        1.43185142    -1.17089573    -0.53857299
 C       -1.20261911    -1.17117511     1.08587125
 C       -1.97621501     0.58113394    -0.51523622
 C        0.56454182     2.08829218    -0.12852694
 H        0.10009169     1.00824961     1.65822029
 H       -0.48845937    -1.80608603    -1.43622552
 H        0.09298126    -0.24216346    -1.98934592
 H        2.53008497     0.50883138     0.39107568
 H        1.81563532    -0.59747013     1.54387469
 H        2.20050906    -1.11368793    -1.31438303
 H        1.48919990    -2.18164115    -0.12337085
 H       -1.70664858    -0.65853171     1.91299915
 H       -1.90921015    -1.89400342     0.66254874
 H       -0.36657784    -1.73610714     1.50951811
 H       -1.72581326     1.26876836    -1.32815223
 H       -2.71429013    -0.13019002    -0.90321075
 H       -2.46610797     1.16000232     0.27667378
 H       -0.32472277     2.72437654    -0.09157387
 H        1.39012724     2.65000433     0.32146573
 H        0.81778549     1.92773763    -1.18284613
          24
 1,1,3-Trimethylcyclopentane
 C       -1.05202010     0.10849817     0.02214796
 C        0.19113149     1.02632162     0.02512164
 C        1.37806795     0.12813544    -0.38380641
 C       -0.47237776    -1.19041217     0.63737496
 C        0.98918996    -1.29218882     0.13219775
 C       -1.54300332    -0.14630612    -1.41565614
 C       -2.20298148     0.68264758     0.85659984
 C        2.73189672     0.62465403     0.12804017
 H        0.35349548     1.40491430     1.04397064
 H        0.07724340     1.90035064    -0.62620329
 H        1.42688825     0.09950021    -1.47895915
 H       -1.07191377    -2.07181416     0.38610879
 H       -0.48418996    -1.10271410     1.73023267
 H        1.65937459    -1.61491094     0.93583475
 H        1.08747147    -2.03458121    -0.66583176
 H       -1.86596738     0.78674711    -1.89134397
 H       -2.39653137    -0.83356638    -1.41752260
 H       -0.76447683    -0.58761239    -2.04587829
 H       -1.88302892     0.88680438     1.88452641
 H       -3.04742575    -0.01499107     0.90145957
 H       -2.57488433     1.62124574     0.42945666
 H        2.95683321     1.63023468    -0.24482356
 H        3.54579507    -0.03673494    -0.18903593
 H        2.74433095     0.66546326     1.22396007
          22
     1,1'-Biphenyl
 C       -0.74165456    -0.00000001    -0.00000000
 C       -1.46336516    -1.13686502     0.39317347
 C       -2.85498866    -1.13738624     0.39322158
 C       -3.55770401     0.00000001    -0.00000001
 C       -2.85498864     1.13738625    -0.39322159
 C       -1.46336515     1.13686501    -0.39317347
 C        0.74165456    -0.00000001     0.00000001
 C        1.46336515     1.13686501     0.39317348
 C        2.85498865     1.13738625     0.39322158
 C        3.55770401     0.00000001    -0.00000001
 C        2.85498866    -1.13738624    -0.39322159
 C        1.46336517    -1.13686502    -0.39317347
 H       -0.92602924    -2.01911752     0.72587097
 H       -3.39164266    -2.02653762     0.70943036
 H       -4.64293458     0.00000001    -0.00000001
 H       -3.39164262     2.02653764    -0.70943036
 H       -0.92602922     2.01911750    -0.72587096
 H        0.92602921     2.01911750     0.72587096
 H        3.39164263     2.02653764     0.70943036
 H        4.64293458     0.00000002    -0.00000002
 H        3.39164265    -2.02653762    -0.70943037
 H        0.92602925    -2.01911753    -0.72587095
          19
 1,2-Dimethylcyclopent-1-ene
 C        1.92766057    -0.00000001    -0.16577118
 C        1.02534951     1.22599313     0.10751796
 C        1.02534950    -1.22599314     0.10751794
 C       -0.38214177     0.67042723     0.00518434
 C       -0.38214178    -0.67042722     0.00518434
 C       -1.55362891     1.60327578    -0.03029086
 C       -1.55362892    -1.60327578    -0.03029085
 H        2.84160076    -0.00000001     0.43437879
 H        2.23303809     0.00000000    -1.21713462
 H        1.20600425     2.04705577    -0.59802234
 H        1.19666654     1.64743128     1.10999101
 H        1.19666654    -1.64743132     1.10999098
 H        1.20600423    -2.04705577    -0.59802239
 H       -2.51095061     1.07854675    -0.08087511
 H       -1.49398933     2.27804154    -0.89450383
 H       -1.57098004     2.24576982     0.86043376
 H       -1.57097988    -2.24577000     0.86043365
 H       -1.49398950    -2.27804136    -0.89450397
 H       -2.51095064    -1.07854674    -0.08087480
          27
 1,1-Diethylcyclopentane
 C       -0.27776467     0.00942835     0.16410472
 C        0.32931642    -0.60527649    -1.14139073
 C        0.86445332    -0.14271663     1.22491477
 C        1.61504319    -1.34006249    -0.71820860
 C        2.14397245    -0.48805372     0.44456242
 C       -0.69001926     1.48938519    -0.03183035
 C       -1.50417064    -0.80975239     0.64278837
 C        0.43788327     2.48946209    -0.31846849
 C       -2.77320897    -0.72541633    -0.21466884
 H        0.57958252     0.18658011    -1.85548849
 H       -0.37797247    -1.26667561    -1.65063723
 H        0.62226759    -0.97171377     1.90066606
 H        0.97112737     0.74656304     1.85367178
 H        2.33048937    -1.45486608    -1.53840821
 H        1.37459429    -2.34790579    -0.35620534
 H        2.89104570    -1.00258060     1.05705180
 H        2.61409592     0.42247104     0.05374699
 H       -1.22730138     1.81910633     0.86853929
 H       -1.41516325     1.54649578    -0.85270753
 H       -1.74945797    -0.49654422     1.66702868
 H       -1.19721709    -1.86169443     0.71811338
 H        1.16477056     2.53655669     0.49833643
 H        0.02641813     3.49593238    -0.44672775
 H        0.98468003     2.24405022    -1.23456423
 H       -3.20832377     0.27815774    -0.20638023
 H       -3.53480315    -1.41389817     0.16585655
 H       -2.58132839    -0.99547318    -1.25870159
          16
    1,2-Hexadiene
 C        1.94213936    -0.30822143    -0.03898892
 C        0.62084907    -0.93632151     0.44595235
 C        1.93408173     1.22300121    -0.02549583
 C       -0.54321231    -0.66061121    -0.48029249
 C       -1.63792507    -0.03472570    -0.14782714
 C       -2.73388730     0.58251644     0.19307707
 H        2.75607420    -0.67811107     0.59650290
 H        2.15841649    -0.66799166    -1.05366712
 H        0.38130857    -0.57255001     1.45104644
 H        0.75631286    -2.02364661     0.52461166
 H        2.88678694     1.62703505    -0.38199917
 H        1.76670693     1.60585814     0.98767969
 H        1.13816596     1.62023498    -0.66296540
 H       -0.43817678    -1.01607621    -1.50680721
 H       -3.59439590     0.04402883     0.58249063
 H       -2.83471084     1.66103840     0.10101213
          13
 1,1-Dimethylallene
 C        0.41447543     0.00000000     0.00000085
 C        1.20942359     1.28762083    -0.00000095
 C        1.20942359    -1.28762084    -0.00000095
 C       -0.89200140     0.00000000     0.00000543
 C       -2.19544952     0.00000000    -0.00000260
 H        1.86159766     1.33958343     0.88121077
 H        1.86159249     1.33958415    -0.88121646
 H        0.55852831     2.16397099     0.00000131
 H        0.55852830    -2.16397099     0.00000149
 H        1.86159234    -1.33958423    -0.88121656
 H        1.86159780    -1.33958335     0.88121067
 H       -2.76878903    -0.00000002    -0.92448424
 H       -2.76880049     0.00000002     0.92447193
           8
  1,3,5-Hexatriyne
 C       -0.60897577     0.00000005    -0.00000002
 C        0.60897560     0.00000005     0.00000004
 C       -1.96183176    -0.00000000     0.00000001
 C        1.96183191     0.00000002     0.00000002
 C       -3.17161021    -0.00000005    -0.00000002
 C        3.17161026    -0.00000005    -0.00000002
 H       -4.23437597    -0.00000005     0.00000001
 H        4.23437577    -0.00000011    -0.00000014
          22
 1,2,3,4-Tetrahydronaphthalene
 C        2.43292327     0.68395797    -0.34486549
 C        2.43292294    -0.68395809     0.34486613
 C        1.20437541    -1.49348118    -0.08640768
 C       -0.08989181    -0.70150930    -0.02437136
 C       -1.31417290    -1.38042450    -0.04525967
 C       -2.52372954    -0.69692294    -0.02220089
 C       -2.52372951     0.69692299     0.02220121
 C       -1.31417286     1.38042451     0.04525961
 C       -0.08989178     0.70150929     0.02437094
 C        1.20437543     1.49348123     0.08640714
 H        2.41967081     0.54027589    -1.43360405
 H        3.34700245     1.24041481    -0.11085251
 H        3.34700230    -1.24041496     0.11085393
 H        2.41966947    -0.54027608     1.43360469
 H        1.10833686    -2.40000277     0.52269205
 H        1.35459961    -1.84323353    -1.11852090
 H       -1.31070000    -2.46718985    -0.08012173
 H       -3.46004375    -1.24593424    -0.03803815
 H       -3.46004371     1.24593431     0.03803883
 H       -1.31069993     2.46718987     0.08012171
 H        1.35459909     1.84323442     1.11852015
 H        1.10833709     2.40000234    -0.52269334
          12
 But-1-ene
 C       -1.82547208    -0.05693274    -0.28657373
 C       -0.69045787    -0.19731251     0.39235822
 C        0.57152979     0.58220855     0.15110029
 H        0.40205453     1.32040137    -0.64145213
 H       -2.70340959    -0.65618194    -0.06791115
 H       -1.92263103     0.66909389    -1.08983675
 H       -0.63734298    -0.94089004     1.18886689
 C        1.76270312    -0.31873379    -0.21654527
 H        0.82623377     1.14897574     1.05795790
 H        2.67419503     0.27129651    -0.35469404
 H        1.95743975    -1.05578666     0.57024346
 H        1.56688530    -0.86680259    -1.14348745
           6
    Buta-1,3-diyne
 C       -0.68080859    -0.00000000    -0.00000001
 C        0.68080859     0.00000002    -0.00000002
 C       -1.88786353    -0.00000000     0.00000001
 C        1.88786353    -0.00000001     0.00000002
 H       -2.95050522    -0.00000000     0.00000004
 H        2.95050522    -0.00000005     0.00000004
          11
 1,3-Cyclopentadiene
 C        0.00002440     1.23420622    -0.00000000
 C       -1.17988667     0.29884848     0.00000000
 C       -0.73452323    -0.97149067    -0.00000000
 C        0.73448969    -0.97151108    -0.00000000
 C        1.17989711     0.29881129     0.00000000
 H       -2.21019170     0.62955546     0.00000001
 H       -1.34478636    -1.86673349    -0.00000000
 H        1.34472544    -1.86677281    -0.00000000
 H        2.21021907     0.62946714     0.00000000
 H        0.00000907     1.89887580     0.87640971
 H        0.00000906     1.89887579    -0.87640972
          19
 1,3-Dimethylcyclopent-1-ene
 C       -1.21416673     0.13317341    -0.40957800
 C       -0.77891809    -1.27640729     0.07753270
 C        0.76558545    -1.29071191    -0.00772396
 C        1.13202721     0.18151931    -0.00844246
 C        0.05461782     0.93814988    -0.23043223
 C       -2.43480748     0.69386424     0.33002005
 C        2.54613704     0.63879479     0.16970278
 H       -1.46440161     0.09348094    -1.48219528
 H       -1.24835799    -2.08466384    -0.49053138
 H       -1.08550554    -1.39704086     1.12314986
 H        1.12222014    -1.77050349    -0.93155411
 H        1.23105059    -1.84259398     0.81848513
 H        0.06857445     2.02151073    -0.31440029
 H       -3.30956639     0.04830231     0.19392797
 H       -2.69890663     1.69240532    -0.03531394
 H       -2.23654862     0.77162447     1.40499489
 H        3.20054051     0.21331547    -0.60267693
 H        2.95210336     0.30709262     1.13430643
 H        2.62966554     1.72819496     0.12150314
          18
 1,4-Dimethylbenzene
 C        0.69597532    -1.19640723    -0.00717590
 C        1.41874537     0.00000310    -0.01203459
 C        0.69597744     1.19640964    -0.00717579
 C       -0.69597749     1.19640961     0.00717580
 C       -1.41874537     0.00000304     0.01203459
 C       -0.69597527    -1.19640726     0.00717591
 C        2.92857772    -0.00000357     0.00604308
 H        3.33450429     0.88566931    -0.49208475
 H        3.33450372    -0.88543966    -0.49250916
 H        3.31635069    -0.00025448     1.03266078
 H        1.23050267     2.14280738    -0.01220136
 H       -1.23050275     2.14280734     0.01220137
 C       -2.92857772    -0.00000359    -0.00604310
 H       -1.23050112    -2.14280493     0.01220205
 H        1.23050121    -2.14280488    -0.01220204
 H       -3.33450368    -0.88544204     0.49250495
 H       -3.31635068    -0.00024958    -1.03266081
 H       -3.33450434     0.88566693     0.49208891
          19
 1,4-Dimethylcyclopent-1-ene
 C       -1.19018351     0.13198897     0.38376932
 C        0.02794134     1.02695781     0.03542233
 C       -0.74707963    -1.29904740    -0.02885893
 C        1.19364066     0.05851701    -0.00976406
 C        0.75891993    -1.20399546    -0.04320726
 C       -2.51364054     0.58970389    -0.22814014
 C        2.61188136     0.53416662    -0.06027883
 H       -1.29277195     0.13564206     1.47631480
 H        0.17375140     1.83733097     0.76099753
 H       -0.09861649     1.51551757    -0.94388901
 H       -1.13205393    -1.56318623    -1.02638474
 H       -1.12902898    -2.06526310     0.65669690
 H        1.40283570    -2.07542920    -0.11639608
 H       -2.77936812     1.59999864     0.10219838
 H       -3.33556112    -0.07789972     0.05321218
 H       -2.45553716     0.60230320    -1.32298949
 H        3.31749051    -0.30005601    -0.11020579
 H        2.86042291     1.13930728     0.82141040
 H        2.78387191     1.17716120    -0.93371136
          22
  1,5,5-Trimethylcyclopent-1-ene
 C        1.21704966    -1.15877147    -0.01042733
 C        2.04226096     0.10397908    -0.00271377
 C        0.99797484     1.18825204    -0.36064001
 C       -0.84204809     1.01357913     1.40449569
 C       -0.39322709     0.58260531    -0.00935895
 C       -1.46455064     0.99456055    -1.03216771
 C       -0.09636602    -0.92045819    -0.02521152
 C       -1.18492974    -1.95126990    -0.00091919
 H        1.66059125    -2.14947304     0.03058337
 H        2.87577715     0.07768015    -0.71444749
 H        2.49311594     0.27366042     0.98598893
 H        1.03982388     1.38528163    -1.43745299
 H        1.17493152     2.14081405     0.14848659
 H       -0.07135729     0.78977015     2.14917505
 H       -1.76013341     0.49890240     1.70844300
 H       -1.04246108     2.09075690     1.43523926
 H       -1.56693518     2.08530179    -1.06467403
 H       -2.44704244     0.58113178    -0.77885435
 H       -1.20302145     0.65220610    -2.03922750
 H       -0.77220877    -2.96274673     0.04901241
 H       -1.81915132    -1.89001647    -0.89397819
 H       -1.85014849    -1.81674136     0.86157547
          19
 1,5-Dimethylcyclopent-1-ene
 C        0.21778714     0.77558939     0.40437058
 C       -1.26983738     0.98538218     0.01842548
 C        0.45835116    -0.68544248     0.04343253
 C       -1.89862443    -0.42870480    -0.02516873
 C       -0.69273317    -1.32160080    -0.18763540
 C        1.16751497     1.77681362    -0.26490692
 C        1.83078363    -1.28621731     0.03880134
 H        0.33921212     0.88229683     1.49509445
 H       -1.79012644     1.66726003     0.69718761
 H       -1.31322919     1.43159472    -0.98206688
 H       -2.43534343    -0.66585347     0.90538758
 H       -2.63067216    -0.53788865    -0.83409778
 H       -0.77435545    -2.37966984    -0.41885665
 H        0.89821318     2.80453867     0.00159838
 H        2.20716794     1.61905010     0.04055464
 H        1.11962762     1.69102331    -1.35669186
 H        1.79916432    -2.35564231    -0.18754348
 H        2.48286571    -0.80331148    -0.69941875
 H        2.32116129    -1.16040662     1.01357319
          25
 1-Butylcyclopent-1-ene
 C       -0.56009458    -0.20553146    -0.48287506
 C       -1.42280506    -1.08626197     0.40553616
 C       -2.75552033    -0.30389032     0.51113614
 C        0.72924395    -0.69209556    -1.07881261
 C       -2.39920577     1.16049759     0.14399857
 C       -1.10202749     1.00901186    -0.61410541
 C        1.79396280    -1.09567304    -0.03354082
 C        2.27416820     0.04716104     0.87444080
 C        3.06228757     1.14028289     0.14346048
 H       -1.55781294    -2.09467844    -0.00521896
 H       -0.95217303    -1.22029347     1.39021010
 H       -3.22597431    -0.39489035     1.49383452
 H       -3.46502612    -0.69744344    -0.22401099
 H        1.13449333     0.07431078    -1.74896264
 H        0.52469638    -1.57251615    -1.70511713
 H       -2.25864114     1.78350120     1.03967404
 H       -3.18657183     1.64721782    -0.44359101
 H       -0.65576118     1.82290216    -1.17796883
 H        2.65525298    -1.52344769    -0.56323187
 H        1.38975580    -1.90235701     0.59053383
 H        2.90408932    -0.37812223     1.66553710
 H        1.41003462     0.49780405     1.37817051
 H        3.93312662     0.72079762    -0.37372604
 H        3.42571028     1.89851227     0.84450172
 H        2.44926314     1.65422002    -0.60368418
          10
 But-1-yne
 C        1.65727482    -0.48945038     0.00000000
 C        0.61488966     0.64421356    -0.00000000
 C       -0.75936137     0.15230458     0.00000000
 C       -1.88342892    -0.27434702     0.00000001
 H        2.67000942    -0.07544616    -0.00000004
 H        1.54245277    -1.12208741    -0.88429216
 H        1.54245282    -1.12208737     0.88429220
 H        0.76886784     1.28643055    -0.87657390
 H        0.76886783     1.28643056     0.87657388
 H       -2.87969454    -0.64283837    -0.00000012
          18
 1-Cyclopropylpropane
 C       -0.72718635    -0.10969820    -0.40742275
 C       -1.65608137    -0.73341914     0.60553406
 C       -2.18757192     0.26371717    -0.39649017
 C        0.32209701     0.88989897     0.03854160
 C        1.60666688     0.25374480     0.59676085
 C        2.41302502    -0.53961322    -0.43779873
 H       -0.42162846    -0.75889515    -1.22398019
 H       -1.93087364    -1.77655024     0.49107041
 H       -1.56566803    -0.41094034     1.63844669
 H       -2.45408073     1.25181464    -0.03402753
 H       -2.82300428    -0.09952070    -1.19721827
 H        0.58106212     1.54899707    -0.80246108
 H       -0.11790188     1.53761778     0.80832568
 H        2.23996931     1.04842736     1.01062036
 H        1.34508023    -0.40116077     1.43777141
 H        2.68971403     0.09090795    -1.29084973
 H        3.33735036    -0.93136073    -0.00128728
 H        1.84723533    -1.39260504    -0.82599045
          19
 [(1E)-prop-1-en-1-yl]benzene
 C        0.00116354    -0.20275169    -0.00012601
 C        0.90846819    -1.27380511    -0.00000767
 C        0.52814089     1.10031514    -0.00015746
 C       -1.43793290    -0.49554217    -0.00022505
 C        2.28353419    -1.05906231     0.00012120
 C        1.90022913     1.31667324    -0.00002823
 C        2.78729915     0.23895826     0.00011833
 C       -2.45347073     0.37536119     0.00021569
 C       -3.90243745    -0.00770299     0.00007083
 H       -1.68192825    -1.55824751    -0.00067295
 H       -2.24963608     1.44498353     0.00074118
 H        0.52246807    -2.28950671    -0.00000205
 H       -0.14164171     1.95394018    -0.00032249
 H        2.96105646    -1.90733252     0.00022002
 H        2.28224458     2.33301557    -0.00006111
 H        3.85858212     0.41209666     0.00021054
 H       -4.42105535     0.39711789     0.87884631
 H       -4.42109476     0.39794174    -0.87830189
 H       -4.03158708    -1.09403606    -0.00043877
          19
 1-Ethenyl-2-methylbenzene
 C        0.36141213     0.98476601    -0.00651252
 C       -0.51296529    -0.12255361    -0.09208714
 C        1.73647906     0.75415234     0.07668865
 C        0.03273016    -1.41507310    -0.11008158
 C       -0.15877383     2.40381412     0.01704938
 C        2.26265515    -0.53469577     0.07072685
 C        1.40327667    -1.62632830    -0.02487720
 C       -1.96974533     0.07967496    -0.17266346
 C       -2.91083076    -0.78432310     0.21797546
 H        2.40691939     1.60600859     0.14985125
 H       -0.63426114    -2.26448080    -0.21614611
 H       -0.67360476     2.66672478    -0.91516744
 H       -0.87381500     2.56266145     0.83148134
 H        0.66183320     3.11363037     0.14878718
 H        3.33601693    -0.68340391     0.13275082
 H        1.79846522    -2.63699501    -0.04475237
 H       -2.29463826     1.03340115    -0.58219406
 H       -3.96483036    -0.55557836     0.10432439
 H       -2.67017049    -1.73946356     0.67422650
          19
 1-Ethenyl-3-methylbenzene
 C       -3.36749578     0.30457603     0.01594615
 C       -2.15182181     0.85703396    -0.00999821
 C       -0.85214593     0.17040955    -0.00553924
 C        0.31824839     0.94249719    -0.01194034
 C       -0.72089097    -1.22724519     0.00105089
 C        1.59125875     0.36888481    -0.00773610
 C        0.53760058    -1.81345858     0.00098097
 C        2.82989669     1.23279545     0.01556555
 C        1.68776484    -1.02479388    -0.00441450
 H       -3.52629958    -0.76851927     0.04519527
 H       -4.26010281     0.92003179     0.00967295
 H       -2.08415213     1.94395478    -0.03589480
 H        0.22770691     2.02632762    -0.02147544
 H       -1.60442103    -1.85650736     0.00028366
 H        0.62716933    -2.89556200     0.00044046
 H        3.65295930     0.76590628    -0.53386167
 H        3.17902824     1.39855917     1.04240621
 H        2.64047092     2.21559222    -0.42574207
 H        2.66676902    -1.49582380    -0.00857393
          24
  1-Ethyl-1-methylcyclopentane
 C        0.26329176     0.47918823     0.04639462
 C       -0.42504263    -0.25271193     1.22446409
 C       -0.96889243     0.94378803    -0.77084641
 C       -1.62286959    -1.00562521     0.60552464
 C       -2.00486101    -0.20184354    -0.67266130
 C        1.11200107    -0.48620582    -0.82146753
 C        1.10905665     1.66887628     0.51876229
 C        2.33257999    -1.12162107    -0.14388849
 H       -0.78559990     0.49923651     1.93755147
 H        0.24977155    -0.91106076     1.77973671
 H       -0.71300654     1.19739555    -1.80527680
 H       -1.37545380     1.85343897    -0.31234050
 H       -2.45609876    -1.08580651     1.30946105
 H       -1.34094531    -2.03040652     0.34397273
 H       -3.02492654     0.18928803    -0.62108067
 H       -1.96630693    -0.84346004    -1.55811717
 H        1.44966267     0.06946411    -1.70664872
 H        0.46749200    -1.28765357    -1.20287179
 H        0.49161403     2.38951579     1.06626386
 H        1.56352130     2.19584341    -0.32863903
 H        1.91889928     1.35803682     1.18655555
 H        3.05900493    -0.37018934     0.18005403
 H        2.84665261    -1.79364677    -0.83883075
 H        2.05346588    -1.71391225     0.73354814
          18
  1-Ethyl-1-methylcyclopropane
 C       -0.31865242     0.14085379    -0.10832305
 C       -1.09106972    -0.69757148     0.88354683
 C       -1.58874914    -0.55409129    -0.53728632
 C        0.99699815    -0.42239194    -0.63026134
 C       -0.37095059     1.65025000     0.04950466
 C        2.19273230    -0.20205177     0.30586208
 H       -1.64022300    -0.19139219     1.67111473
 H       -0.67449100    -1.65487826     1.18130089
 H       -1.50830847    -1.41427279    -1.19458116
 H       -2.47269755     0.05202781    -0.70906772
 H        1.21449939     0.02257733    -1.61131746
 H        0.87463414    -1.49855252    -0.80517954
 H       -1.35854317     1.97635118     0.39086368
 H       -0.16599105     2.15340310    -0.90352093
 H        0.36295969     2.00976635     0.77920125
 H        2.40950088     0.86183810     0.44441245
 H        3.09599148    -0.67086944    -0.09744838
 H        2.00221312    -0.63389115     1.29426231
          21
 1-Ethyl-2-methylbenzene
 C       -2.69805860     0.66957968     0.73739537
 C       -1.87797250     0.49278835    -0.55462897
 C       -0.39655713     0.31572315    -0.29254225
 C        0.42614656     1.44512591    -0.24451040
 C        1.78833481     1.34681299     0.02535236
 C        2.35140670     0.09450546     0.24943817
 C        1.54417467    -1.03891193     0.19864981
 C        0.17471628    -0.95289488    -0.06918374
 C       -0.65338920    -2.21677252    -0.12716246
 H       -2.35913492     1.54899130     1.29406963
 H       -3.76181013     0.79790323     0.51183878
 H       -2.59481755    -0.19688289     1.39819351
 H       -2.02491308     1.37434553    -1.18910779
 H       -2.27183154    -0.36008716    -1.11750365
 H       -0.01527458     2.42198077    -0.42596704
 H        2.40328859     2.24078846     0.05523187
 H        3.41201865    -0.00300863     0.45875329
 H        1.98458069    -2.01781646     0.36824146
 H       -1.49117653    -2.19563022     0.57823979
 H       -0.04254086    -3.09151603     0.11089984
 H       -1.08258769    -2.37600246    -1.12378109
          21
 1-Ethyl-3-methylbenzene
 C       -0.83605746    -0.08877547    -0.32200926
 C       -2.26187719     0.35161875    -0.57081062
 C        0.19942935     0.84962835    -0.25614876
 C        1.51969892     0.47874069     0.00641445
 C       -0.52477391    -1.43598976    -0.12296892
 C        1.80226259    -0.87768686     0.20189813
 C       -3.01337278     0.68966076     0.72950315
 C        0.78705131    -1.82666360     0.13754416
 C        2.61707158     1.51342694     0.08875331
 H       -2.80198842    -0.43956718    -1.10372513
 H       -2.26536586     1.23002021    -1.22685586
 H       -0.03076287     1.90043216    -0.41951181
 H       -1.31210735    -2.18287519    -0.17935084
 H        2.82424924    -1.18986008     0.39902390
 H       -3.05333793    -0.17881847     1.39477783
 H       -4.04043890     1.00546635     0.51901792
 H       -2.51236449     1.49843579     1.27107798
 H        1.01937013    -2.87738275     0.28332015
 H        3.50717355     1.19803928    -0.46574600
 H        2.92914078     1.68070589     1.12698510
 H        2.29022703     2.47562492    -0.31517348
          21
 1-Ethyl-4-methylbenzene
 C        0.96868161    -0.00000160    -0.33229336
 C        2.47002750    -0.00000208    -0.51473551
 C       -1.83748554    -0.00000006     0.08658853
 C        0.25359430    -1.19663401    -0.22610540
 C        0.25359503     1.19663196    -0.22610764
 C       -1.12285871    -1.19686657    -0.01855102
 C       -1.12285753     1.19686611    -0.01855336
 C        3.23178808     0.00000338     0.82302669
 C       -3.33529939     0.00000187     0.27781166
 H        2.76824119     0.87878935    -1.09857219
 H        2.76824143    -0.87879806    -1.09856519
 H        0.78253776    -2.14301779    -0.30674233
 H        0.78253943     2.14301506    -0.30674643
 H       -1.65218872    -2.14293778     0.06007404
 H       -1.65218673     2.14293798     0.06006990
 H        2.97677112     0.88329946     1.41734313
 H        4.31445162     0.00000310     0.65930678
 H        2.97677164    -0.88328826     1.41734994
 H       -3.66832691    -0.88559770     0.82745317
 H       -3.86121269     0.00005064    -0.68535612
 H       -3.66831465     0.88555595     0.82753445
          19
 1-Ethylcyclopent-1-ene
 C        0.38196527     1.16393732    -0.08652294
 C        1.89593575     0.83679999    -0.07245489
 C       -0.27605565    -0.19803129    -0.22785442
 C        1.98600988    -0.66004005     0.32447606
 C        0.60525288    -1.17626308    -0.00244364
 C       -1.73581100    -0.35298802    -0.54148759
 C       -2.66183408     0.24658402     0.53274184
 H        0.10687106     1.85111217    -0.89655921
 H        0.06364778     1.65130423     0.84630079
 H        2.46658766     1.48979864     0.59333862
 H        2.30352878     0.96758424    -1.08017817
 H        2.20706253    -0.78597602     1.39482507
 H        2.78205410    -1.18774240    -0.21400881
 H        0.36373860    -2.23504834    -0.01390815
 H       -1.96911539    -1.41585248    -0.67255299
 H       -1.95478084     0.13563247    -1.50217648
 H       -2.49611294    -0.23326348     1.50270086
 H       -3.71310363     0.10928101     0.26079313
 H       -2.48771128     1.32013089     0.65711578
          24
 1-Ethylnaphthalene
 C       -1.30433992     0.10446379    -0.28313717
 C        0.08414477    -0.22672886    -0.15651067
 C        1.03515242     0.82168607     0.07381589
 C       -2.35883381    -0.96227905    -0.49083508
 C       -1.68340676     1.42698722    -0.18725398
 C        0.57360484    -1.55750991    -0.25494083
 C        0.58529496     2.16322979     0.17121170
 C        2.41068397     0.49615191     0.19698459
 C       -0.74726567     2.45934185     0.04158845
 C       -2.75052973    -1.69218708     0.80800857
 C        1.91369553    -1.83914475    -0.13166857
 C        2.84499472    -0.80269024     0.09875387
 H       -3.25202697    -0.49100373    -0.91503019
 H       -2.02135700    -1.69407149    -1.23377470
 H       -2.73450277     1.68301915    -0.29073396
 H       -0.12302098    -2.36864784    -0.43254601
 H        1.31552919     2.94796298     0.34660566
 H        3.11825815     1.30208129     0.37094612
 H       -1.09110490     3.48664656     0.11093435
 H       -3.51905203    -2.44733954     0.61345405
 H       -3.14621235    -0.98486300     1.54351128
 H       -1.88947143    -2.19200964     1.26125148
 H        2.26035107    -2.86465652    -0.21250882
 H        3.90050203    -1.03648415     0.19506280
          16
 Hex-1-yne
 C        2.96923504    -0.50852174     0.00000003
 H        3.92444596     0.02580471     0.00000010
 H        2.94901603    -1.15582772     0.88374682
 H        2.94901616    -1.15582771    -0.88374676
 C        1.78589703     0.46392298    -0.00000004
 H        1.85061364     1.12136472    -0.87741305
 H        1.85061359     1.12136478     0.87741294
 C        0.42966523    -0.24855129    -0.00000004
 H        0.35042715    -0.90149392     0.87754146
 H        0.35042712    -0.90149389    -0.87754157
 C       -0.75774561     0.73604042     0.00000001
 H       -0.68635497     1.39342185    -0.87702874
 H       -0.68635492     1.39342182     0.87702879
 C       -2.05494122     0.06828015     0.00000005
 C       -3.11140358    -0.50581474    -0.00000001
 H       -4.04925689    -1.00450462    -0.00000010
          17
       1H-indene
 C        1.66352175     1.18178441    -0.00000000
 C        2.44717317    -0.11020588     0.00000001
 C        1.61824542    -1.16888371     0.00000000
 C        0.22709094    -0.70949195    -0.00000001
 C       -0.97527082    -1.41349153    -0.00000000
 C       -2.17210096    -0.69553637     0.00000000
 C       -2.16724494     0.70042591     0.00000000
 C       -0.96078109     1.40881733     0.00000000
 C        0.23053718     0.70112550    -0.00000000
 H        1.89541961     1.80170556    -0.87729033
 H        1.89541960     1.80170558     0.87729031
 H        3.52945691    -0.14516824     0.00000001
 H        1.91309850    -2.21180236     0.00000001
 H       -0.98405830    -2.49940331    -0.00000001
 H       -3.11819029    -1.22801356     0.00000001
 H       -3.10826357     1.24138063     0.00000001
 H       -0.96521201     2.49523937     0.00000000
          27
  1-Methyl-1-propan-2-ylcyclopentane
 C        0.02456769    -0.22068316    -0.26542221
 C       -0.54691124    -0.32682086     1.17211664
 C       -0.90436900     0.85715836    -0.88293798
 C        1.53941883     0.14974317    -0.32434919
 C       -2.08108155    -0.16081630     1.03277933
 C       -2.31438059     0.55158181    -0.33165383
 C       -0.20231162    -1.55138538    -1.01637509
 C        2.42334911    -0.84167481     0.45607758
 C        1.87533752     1.58069385     0.13272953
 H       -0.27498897    -1.26640522     1.66256613
 H       -0.14228832     0.48204449     1.79053035
 H       -0.59842162     1.85099868    -0.54490854
 H       -0.86741759     0.86490237    -1.97788583
 H        1.82993099     0.07927870    -1.38305105
 H       -2.58198117    -1.13338564     1.05030646
 H       -2.49397029     0.41195793     1.86807949
 H       -2.86906208    -0.09846144    -1.01507686
 H       -2.90863875     1.46362779    -0.22552633
 H        0.16352292    -1.48346803    -2.04731347
 H       -1.26398081    -1.81124333    -1.06260550
 H        0.30975141    -2.38831856    -0.53335877
 H        3.48191269    -0.60147660     0.31144648
 H        2.22105837    -0.79041853     1.53169831
 H        2.27779876    -1.87693081     0.13743836
 H        2.95980592     1.73182529     0.10971145
 H        1.42985766     2.34348583    -0.51048532
 H        1.54630480     1.77195076     1.16033689
          27
 1-Methyl-1-propylcyclopentane
 C       -0.18575948     0.60261512     0.00777382
 C       -0.61842572    -0.26061407     1.21572255
 C       -1.55428380     0.83890725    -0.68613159
 C       -1.66757853    -1.24070388     0.65556199
 C       -2.36322026    -0.47157193    -0.50549793
 C        0.73370821    -0.17321786    -0.98143457
 C        0.44214401     1.93727156     0.43504177
 C        1.90568713    -1.01288183    -0.43718951
 C        3.03967303    -0.25465779     0.26396223
 H       -1.08458537     0.39571678     1.96176739
 H        0.21387948    -0.76350939     1.71676398
 H       -1.44015087     1.12573711    -1.73709146
 H       -2.06865017     1.66804153    -0.18594385
 H       -2.37431581    -1.56949859     1.42282378
 H       -1.17870076    -2.14375792     0.27519393
 H       -3.41093020    -0.25539614    -0.27761504
 H       -2.36605838    -1.06987027    -1.42148691
 H        1.12628900     0.55220392    -1.70782525
 H        0.10692506    -0.85749945    -1.56665773
 H       -0.24547875     2.49721589     1.07925208
 H        0.66323102     2.56410571    -0.43678474
 H        1.37546701     1.80433507     0.98753209
 H        2.33181039    -1.55206611    -1.29312787
 H        1.52296863    -1.79198499     0.23378664
 H        3.40026946     0.57956826    -0.34830808
 H        3.88911087    -0.92047259     0.45004439
 H        2.73059358     0.15212280     1.23097043
          24
 1-Methyl-4-propan-2-ylbenzene
 C        2.17004799     0.37121417    -0.00752861
 C        0.65809397     0.21016148    -0.00318901
 C        2.81121460    -0.20670151     1.26756162
 C        2.80718635    -0.23828293    -1.26982614
 C       -0.18191445     1.32588624    -0.00726757
 C        0.05450738    -1.05345487     0.01004836
 C       -2.16888071    -0.07107295     0.00918425
 C       -1.56870172     1.18943210     0.00009041
 C       -1.32935322    -1.19035776     0.01737453
 C       -3.67078048    -0.22462949    -0.01231315
 H        2.37758866     1.44887000    -0.02121025
 H        2.38645596     0.25124175     2.16601898
 H        3.89241829    -0.03052227     1.27174966
 H        2.65059773    -1.28804545     1.33708012
 H        3.88830659    -0.06200905    -1.28184393
 H        2.37945562     0.19694849    -2.17810768
 H        2.64688246    -1.32108789    -1.31185639
 H        0.25559708     2.32099190    -0.01215332
 H        0.67258329    -1.94684591     0.01898913
 H       -2.19338533     2.07888274     0.00029549
 H       -1.76762486    -2.18502420     0.03146568
 H       -3.99271990    -1.09496298     0.56804303
 H       -4.04351218    -0.36341348    -1.03506401
 H       -4.16870400     0.65910260     0.39736261
          25
 1-Methyl-4-[propan-2-yl]cyclopent-1-ene
 C       -3.09037463    -0.99603131    -0.32722552
 C       -1.84416774    -0.21761943    -0.04116008
 C       -1.73713364     1.09942361     0.15102039
 C       -0.31221648     1.54389375     0.36398523
 C        0.44933820     0.20783773     0.59821166
 C       -0.48579660    -0.88752970     0.01339303
 C        1.91999341     0.18999843     0.12882824
 C        2.10220067     0.33678172    -1.39004059
 C        2.64437324    -1.06779201     0.63360251
 H       -3.97410590    -0.35198307    -0.35025117
 H       -3.02185899    -1.51354404    -1.29334310
 H       -3.25538155    -1.77509146     0.42856051
 H       -2.57024383     1.79548941     0.12043274
 H        0.06165760     2.08657699    -0.51652221
 H       -0.19604217     2.23080894     1.21150621
 H        0.46797121     0.05137153     1.68452768
 H       -0.49242889    -1.79863845     0.62457075
 H       -0.18339562    -1.20477167    -0.99554333
 H        2.40338132     1.05862391     0.59999651
 H        3.16583190     0.41801874    -1.63821764
 H        1.70938044    -0.53147617    -1.93045808
 H        1.60382512     1.22716691    -1.78502807
 H        3.70675425    -1.04549018     0.36813392
 H        2.57249333    -1.15992275     1.72282848
 H        2.21458161    -1.97521066     0.19360554
          20
  1-Methylindene
 C        2.36211306     1.38477239     0.60000427
 C        1.63545607     0.44849922    -0.38418129
 C        0.12925012     0.41453991    -0.21237203
 C        2.00314024    -1.01133922    -0.21460971
 C       -0.27962257    -0.91397420     0.02509602
 C       -0.80265874     1.43895916    -0.25725667
 C        0.91427524    -1.76383583     0.01738011
 C       -1.62539692    -1.21779222     0.21617261
 C       -2.15468457     1.13375994    -0.06287796
 C       -2.55956531    -0.18119181     0.17032154
 H        2.04859623     2.42321090     0.45506526
 H        3.44604576     1.33709982     0.45363370
 H        2.14280350     1.10315092     1.63405706
 H        1.88593949     0.77176792    -1.40659095
 H        3.02564614    -1.36553863    -0.27266939
 H       -0.49704967     2.46543753    -0.44027866
 H        0.89772369    -2.83615381     0.17483241
 H       -1.94488602    -2.23985435     0.39698520
 H       -2.89500063     1.92694516    -0.09444272
 H       -3.61271029    -0.39978221     0.31774593
          21
 1-Methylnaphthalene
 C        0.00380527     0.44231248     0.00000002
 C       -0.41093809    -0.92918608     0.00000001
 C        1.40175189     0.75169007     0.00000002
 C       -1.00116678     1.44549382     0.00000001
 C        0.57114292    -1.95338555    -0.00000001
 C        2.31290543    -0.28188484     0.00000000
 C       -1.79653496    -1.23226494     0.00000001
 C        1.90463801    -1.63509189    -0.00000001
 C        1.87526844     2.18464298    -0.00000001
 C       -2.33697077     1.11801309    -0.00000002
 C       -2.74132372    -0.23504881    -0.00000001
 H       -0.70809073     2.48935226     0.00000000
 H        0.24611305    -2.98980558    -0.00000003
 H        3.37468951    -0.05183860    -0.00000001
 H       -2.09746654    -2.27623103     0.00000000
 H        2.65602194    -2.41853143    -0.00000005
 H        1.51780595     2.73097066     0.88080331
 H        2.96710082     2.23094900     0.00000009
 H        1.51780611     2.73097055    -0.88080347
 H       -3.08700919     1.90276314    -0.00000005
 H       -3.79817278    -0.48235568    -0.00000002
          25
 1-Methyltetralin
 C       -1.34629018     0.93813945    -0.29820760
 C       -2.37027282    -0.13606888     0.10767948
 C       -1.98498217    -1.52061521    -0.41217250
 C        0.09885184     0.46167331    -0.13480029
 C       -0.66139736    -1.95103333     0.22416555
 C        0.41487536    -0.88955886     0.09665005
 C       -1.63869913     2.24610367     0.45829070
 C        1.15240890     1.37762432    -0.26590229
 C        1.75720213    -1.27015289     0.21192248
 C        2.48156781     0.98870970    -0.14995293
 C        2.78888696    -0.34752964     0.09714225
 H       -1.49582911     1.13975960    -1.37053780
 H       -3.36105099     0.15983909    -0.25592970
 H       -2.44011367    -0.17289041     1.20436751
 H       -1.88117048    -1.49052599    -1.50496207
 H       -2.76857863    -2.25253946    -0.18751208
 H       -0.30221365    -2.88768808    -0.21744050
 H       -0.83362083    -2.16768625     1.28892931
 H       -1.44407460     2.12707654     1.52969390
 H       -2.69110907     2.52414551     0.33481492
 H       -1.03606969     3.08444375     0.10007998
 H        0.92902800     2.42009406    -0.46853859
 H        1.98903225    -2.31744378     0.38962117
 H        3.27264877     1.72460603    -0.25532405
 H        3.82183479    -0.66826593     0.18888208
          11
  1-Penten-3-yne
 C        2.39270232    -0.47286230     0.00000064
 C        1.44056138     0.46774947     0.00000177
 C        0.04466032     0.21335286    -0.00000292
 C       -1.15164529     0.04628083    -0.00000349
 C       -2.59000471    -0.17625479     0.00000196
 H        3.44311872    -0.20411275     0.00000330
 H       -2.90386099    -0.74400444    -0.88358526
 H       -3.14007997     0.77129833    -0.00076729
 H       -2.90405762    -0.74267773     0.88437157
 H        2.14930696    -1.52968354    -0.00000281
 H        1.73298951     1.51728407     0.00000472
          11
  1-Penten-4-yne
 C        0.04314256    -1.03685255     0.00000001
 C        1.38150300    -0.32891884    -0.00000005
 C        1.57098164     0.98519132     0.00000002
 C       -1.12479702    -0.16314889     0.00000009
 C       -2.08813315     0.55560771    -0.00000008
 H       -0.00483841    -1.70586147    -0.87205952
 H       -0.00483831    -1.70586151     0.87205952
 H        2.23626424    -1.00301048    -0.00000015
 H        2.56894699     1.41017918    -0.00000003
 H        0.73612819     1.67846398     0.00000013
 H       -2.94428614     1.18465274     0.00000006
          15
       Pent-1-ene
 C       -2.09114283    -0.66995329     0.00000006
 C       -1.48315682     0.51363588    -0.00000008
 C        0.00053155     0.76878634     0.00000009
 C        0.90135701    -0.46918364    -0.00000010
 H       -3.17343494    -0.74773049    -0.00000008
 H       -1.54318904    -1.60663474     0.00000032
 H       -2.09768543     1.41413996    -0.00000034
 H        0.24542397     1.39657032     0.87069984
 C        2.39097140    -0.11201009     0.00000002
 H        0.67168511    -1.08613100     0.87758157
 H        0.67168511    -1.08613067    -0.87758199
 H        0.24542407     1.39657069    -0.87069937
 H        3.01611579    -1.01041804     0.00000002
 H        2.65750661     0.47868874    -0.88373785
 H        2.65750647     0.47868864     0.88373801
          13
 Pent-1-yne
 H       -3.15155420    -0.83062507    -0.00000005
 C       -2.43606303    -0.00278019     0.00000002
 C       -0.99543281    -0.51921664    -0.00000002
 C        0.03729678     0.62700375    -0.00000002
 C        1.41752369     0.15443526     0.00000001
 C        2.54620067    -0.26000927     0.00000001
 H       -2.63813117     0.61219225     0.88421335
 H       -2.63813117     0.61219240    -0.88421320
 H       -0.82075592    -1.15214829    -0.87716555
 H       -0.82075589    -1.15214833     0.87716546
 H       -0.12924936     1.26714863     0.87699043
 H       -0.12924933     1.26714859    -0.87699049
 H        3.54662026    -0.61700802     0.00000005
          28
 1-Phenylnaphthalene
 C        0.08739774    -0.72700407     0.05700966
 C       -1.04167965     0.15436605    -0.03290190
 C       -0.13077821    -2.08670302     0.18022640
 C        1.48942273    -0.22700598     0.02675959
 C       -2.36201901    -0.40008310     0.04940075
 C       -0.91895570     1.55531969    -0.23760625
 C       -1.43180509    -2.62766526     0.24966828
 C        2.40151120    -0.74021973    -0.90582578
 C        1.94985788     0.72016770     0.95349446
 C       -2.52506458    -1.80078440     0.19670156
 C       -3.48362521     0.46538176    -0.03316608
 C       -2.02742598     2.36397291    -0.32177511
 C        3.72844798    -0.31782524    -0.91701543
 C        3.27692836     1.14091413     0.94445999
 C       -3.32508499     1.81756772    -0.20903023
 C        4.17124112     0.62524240     0.00788991
 H        0.72512311    -2.75022037     0.25322407
 H        0.06954903     1.98599462    -0.34130105
 H       -1.55840714    -3.70017879     0.35828302
 H        2.05739117    -1.46769330    -1.63424281
 H        1.26384643     1.11282275     1.69696694
 H       -3.53115139    -2.20513020     0.26084597
 H       -4.47683018     0.03108026     0.03898700
 H       -1.90603084     3.43065810    -0.48234945
 H        4.41577523    -0.72410568    -1.65258904
 H        3.61428270     1.86882813     1.67584557
 H       -4.19228895     2.46717186    -0.27260825
 H        5.20511373     0.95520931     0.00023300
          22
 1-Propylcyclopent-1-ene
 C       -0.84160213    -1.16292231    -0.27454493
 C       -0.14115867    -0.03999930     0.47206990
 C       -2.29999087    -0.65818122    -0.40800585
 C       -2.21856856     0.87944754    -0.21992924
 C        1.23089290    -0.20715429     1.05833683
 C       -0.89930586     1.06015419     0.49214210
 C        2.33244741    -0.49766843     0.01546705
 C        2.56688985     0.65870573    -0.96062684
 H       -0.77472369    -2.12377771     0.25094933
 H       -0.37614295    -1.32232713    -1.25799117
 H       -2.76612007    -0.94818257    -1.35348045
 H       -2.90629853    -1.08814234     0.39588079
 H       -2.21870134     1.40945235    -1.18390903
 H       -3.07027386     1.27679771     0.34472838
 H        1.49920766     0.69376152     1.62410250
 H        1.21366857    -1.03759102     1.77902303
 H       -0.60092069     2.00289256     0.94108308
 H        3.26398416    -0.72271440     0.54867272
 H        2.07432911    -1.40642677    -0.54251066
 H        2.88276191     1.56348252    -0.42862999
 H        3.34526406     0.41166638    -1.68951626
 H        1.65350771     0.90554479    -1.51100372
          15
  (1S,2S)-1,2-Dimethylcyclopropane
 C        0.61233350     0.07402188    -0.44001181
 C       -0.61233350     0.07402188     0.44001181
 C       -0.00000000    -1.23572293     0.00000000
 C        1.95726176     0.51103082     0.09779857
 C       -1.95726176     0.51103082    -0.09779858
 H        0.43452695     0.34411159    -1.47927494
 H       -0.43452696     0.34411159     1.47927495
 H        0.53816216    -1.82654621     0.73502274
 H       -0.53816217    -1.82654620    -0.73502273
 H        2.07538819     1.59971216     0.04803251
 H        2.78093349     0.06025706    -0.46783502
 H        2.07559512     0.21311177     1.14544527
 H       -2.07538823     1.59971215    -0.04803242
 H       -2.78093349     0.06025699     0.46783496
 H       -2.07559508     0.21311185    -1.14544530
          27
 (1R,2R)-1-ethyl-1,2-dimethylcyclopentane
 C        0.34599035     0.49263363     0.30892655
 C       -0.63316588     0.12545299    -0.87736825
 C        0.07688333    -0.59475296     1.40492502
 C        1.82479521     0.46907221    -0.16317521
 C       -1.16692163    -1.37864544     0.95162463
 C        0.09325558     1.89352077     0.89669447
 C       -1.07664490    -1.32604020    -0.57964861
 C       -1.85769781     1.04034798    -1.04541722
 C        2.33888141    -0.80648420    -0.84226830
 H       -0.07979417     0.16637786    -1.82229571
 H       -0.05197860    -0.14376607     2.39384066
 H        0.93120886    -1.27527574     1.48533707
 H        2.45932143     0.67947586     0.70867377
 H        1.97448969     1.31251882    -0.85113825
 H       -1.19703603    -2.39832086     1.34790090
 H       -2.08060868    -0.87702822     1.29211325
 H       -0.91302707     1.98967349     1.31509591
 H        0.22234909     2.68222763     0.14747535
 H        0.80459505     2.09288595     1.70596818
 H       -0.31633064    -2.03592693    -0.92527264
 H       -2.01486305    -1.58810525    -1.07999858
 H       -2.44839655     0.70926745    -1.90646046
 H       -1.57708318     2.08236525    -1.22223397
 H       -2.51681302     1.01872358    -0.17102749
 H        2.26415947    -1.68315896    -0.19100077
 H        3.39465537    -0.68992292    -1.10804108
 H        1.79555151    -1.03118314    -1.76539134
          27
 (1R,2R)-1-methyl-2-propan-2-ylcyclopentane
 C        0.13511722    -0.31403888    -0.40469317
 C       -1.01109636     0.71410645    -0.66856614
 C       -0.40292877    -1.17296278     0.75452252
 C       -2.31290428    -0.05391227    -0.26968141
 C       -1.86576040    -1.40375356     0.34657226
 C        1.58364376     0.22255229    -0.28848945
 C       -0.90761555     2.05051794     0.07924358
 C        1.98539030     0.70393590     1.11606480
 C        2.58910674    -0.83736123    -0.77192014
 H        0.12916862    -0.97156330    -1.28664759
 H       -1.02512828     0.94679343    -1.73980156
 H       -0.35668458    -0.61985039     1.70062430
 H        0.15285404    -2.10537808     0.89655756
 H       -2.97942647    -0.20228177    -1.12437644
 H       -2.87727276     0.53152172     0.46422210
 H       -1.91153727    -2.19895097    -0.40684200
 H       -2.50216058    -1.71695610     1.17950526
 H        1.66705255     1.07999469    -0.97174053
 H       -0.92288803     1.91271593     1.16599335
 H       -1.76233972     2.68674380    -0.17653672
 H        0.00108664     2.60268803    -0.18050442
 H        2.00829812    -0.12922795     1.82708791
 H        1.30728416     1.46210624     1.51354358
 H        2.99067381     1.13867327     1.09268031
 H        2.53339129    -1.74314804    -0.15650989
 H        3.61702813    -0.46322455    -0.71393330
 H        2.39586544    -1.12813838    -1.80992682
          27
 (1R,2S)-1,2-diethylcyclopentane
 C        0.28807614    -0.55017042     0.62426032
 C       -0.00550404     0.90900713     0.16916864
 C        2.38152462     0.39163046    -0.24324350
 C        1.19121985     1.25039849    -0.75315861
 C        1.80162444    -0.45432629     0.91704802
 C       -0.02283068    -1.64481231    -0.42458964
 C       -1.36856887     1.23432845    -0.45150167
 C       -1.43376902    -2.24213880    -0.34275485
 C       -2.53552233     1.19936994     0.54266837
 H       -0.25975887    -0.79177583     1.54332327
 H        0.09313054     1.52948531     1.07263293
 H        3.22497721     1.00462804     0.08682572
 H        2.76022472    -0.25478383    -1.04103390
 H        1.40798569     2.32293375    -0.73771616
 H        0.94932954     1.00031955    -1.79268792
 H        2.28003177    -1.43427291     1.01139649
 H        1.95203485     0.06844538     1.86899857
 H        0.69631171    -2.46276196    -0.29098459
 H        0.15312209    -1.26168414    -1.43772970
 H       -1.56675592     0.55880557    -1.29316353
 H       -1.31246850     2.23988493    -0.88967043
 H       -1.62516482    -2.65419534     0.65472254
 H       -1.55434875    -3.05693013    -1.06466601
 H       -2.21310480    -1.50390040    -0.54872333
 H       -2.65407686     0.21185343     0.99931135
 H       -3.48147003     1.45444401     0.05378165
 H       -2.37738141     1.91876170     1.35415144
          24
 (1R,2S)-1,2-dimethylcyclohexane
 C       -0.40230450     0.96745917    -0.41286261
 C       -0.87158447    -0.51102630    -0.45514766
 C        1.10530326     1.04130082    -0.73847913
 C       -0.02198743    -1.40430807     0.46796631
 C        1.95994349     0.15286668     0.17885413
 C        1.47591989    -1.30360222     0.14494991
 C       -0.74057629     1.69704700     0.89880931
 C       -2.37089698    -0.68021344    -0.18248562
 H       -0.93733674     1.49610576    -1.21441137
 H       -0.68805472    -0.85510742    -1.48481041
 H        1.25632888     0.71891867    -1.77807003
 H        1.44688822     2.08231418    -0.68442851
 H       -0.19216079    -1.12071644     1.51579639
 H       -0.35782476    -2.44481405     0.37764283
 H        1.91628216     0.52803560     1.20965649
 H        3.01232224     0.21028548    -0.12273057
 H        2.05782949    -1.91682625     0.84300087
 H        1.65501756    -1.71835876    -0.85723135
 H       -0.37223699     2.72813822     0.86427863
 H       -1.82031427     1.74100993     1.06803172
 H       -0.28998111     1.21958593     1.77439071
 H       -2.97061587    -0.02606890    -0.82564189
 H       -2.68536628    -1.71240834    -0.37145724
 H       -2.62410492    -0.44815106     0.85755478
          21
  (1R,2S)-1,2-dimethylcyclopentane
 C        0.73000274    -0.47491900    -0.45546614
 C       -0.04175320     0.86879903    -0.50431033
 C       -0.12193633    -1.35887739     0.48576426
 C       -1.50438192     0.38590142    -0.59637585
 C       -1.58512366    -0.85710247     0.32972253
 C        2.21054168    -0.40240095    -0.08226384
 C        0.19195578     1.77283746     0.71487961
 H        0.65981010    -0.90355957    -1.46553913
 H        0.23757623     1.43245075    -1.40302372
 H       -0.01381945    -2.42146974     0.24776485
 H        0.21863239    -1.23828452     1.52064790
 H       -2.22545838     1.16332812    -0.32434420
 H       -1.72461403     0.09436295    -1.62977366
 H       -2.00866569    -0.59315598     1.30342404
 H       -2.23987348    -1.62432249    -0.09321012
 H        2.67327176    -1.39431560    -0.12932101
 H        2.76536261     0.25278069    -0.76337836
 H        2.35223141    -0.02425176     0.93578936
 H        1.23325813     2.10261663     0.78219316
 H       -0.43424793     2.66902723     0.65022009
 H       -0.05637730     1.26780519     1.65507447
          15
  (1R,2S)-1,2-dimethylcyclopropane
 C        0.75689986     0.29460060    -0.42681946
 C       -0.75689985     0.29460061    -0.42681944
 C        0.00000001     1.24617670     0.47093745
 C        1.58262062    -0.83578121     0.15039412
 C       -1.58262064    -0.83578119     0.15039412
 H        1.20676706     0.75022123    -1.30634787
 H       -1.20676705     0.75022126    -1.30634785
 H        0.00000004     1.02713668     1.53538802
 H        0.00000002     2.30629147     0.23943606
 H        1.69595415    -1.65731550    -0.56653810
 H        2.58714737    -0.48605551     0.41442616
 H        1.13458886    -1.24882111     1.05870864
 H       -1.13458898    -1.24882104     1.05870871
 H       -2.58714742    -0.48605549     0.41442604
 H       -1.69595410    -1.65731552    -0.56653806
          27
 (1S,2R)-1-ethyl-1,2-dimethylcyclopentane
 C        0.51746497    -0.11780408    -0.54205494
 C       -0.26381601     1.14794369    -0.06609864
 C       -0.61402840    -0.98962580    -1.15437410
 C        1.29011048    -0.86959236     0.57500667
 C       -1.93451752    -0.63491323    -0.41822656
 C        1.55098917     0.26317984    -1.61744501
 C       -1.63774520     0.63744085     0.41633974
 C        0.44992570     2.06220138     0.93182692
 C        0.50481096    -1.49487819     1.73587950
 H       -0.44441531     1.73860398    -0.97629743
 H       -0.71077098    -0.74960497    -2.21899389
 H       -0.37771441    -2.05767031    -1.10156501
 H        1.85239627    -1.67319193     0.08071990
 H        2.05042037    -0.19474268     0.98828603
 H       -2.27143519    -1.45368254     0.22404185
 H       -2.73963740    -0.45913288    -1.13786988
 H        1.07809464     0.80325152    -2.44492771
 H        2.34151552     0.90290875    -1.20833289
 H        2.03566136    -0.62694340    -2.03437735
 H       -1.60224873     0.39986266     1.48406683
 H       -2.41167582     1.40276504     0.29821625
 H        0.61405093     1.56658953     1.89428627
 H        1.42422112     2.39223887     0.55521276
 H       -0.14612181     2.96065427     1.12582504
 H       -0.27111563    -2.18181911     1.38395615
 H        1.18271661    -2.07185875     2.37395182
 H        0.02497408    -0.74528471     2.37058576
          18
   (1S,2S)-1-ethyl-2-methylcyclopropane
 C       -1.00497208    -0.13384145    -0.43862346
 C       -0.97208864     1.31440158    -0.00879879
 C        0.11384854     0.36633686     0.44188156
 C       -2.06396307    -1.07036669     0.10045969
 C        1.52605330     0.49463081    -0.09195960
 C        2.31835059    -0.81600537    -0.00998888
 H       -0.72975615    -0.31588723    -1.47604786
 H       -1.70404202     1.64413627     0.72228988
 H       -0.71569330     2.06674579    -0.74856101
 H        0.05870172     0.05316401     1.48376506
 H       -1.73611082    -2.11541906     0.05662326
 H       -2.29457986    -0.83996093     1.14641252
 H       -2.99769343    -0.98961817    -0.46810359
 H        1.48519684     0.83507508    -1.13497716
 H        2.05793795     1.27977947     0.46219412
 H        3.33423306    -0.69379360    -0.39936555
 H        2.39872597    -1.16367702     1.02606477
 H        1.82861951    -1.60794836    -0.58659594
          24
 (1R,2S,3S)-1,2,3-trimethylcyclopentane
 C       -1.20735981    -0.12838630    -0.29413898
 C       -0.00000006     0.69421878     0.20400647
 C        1.20735986    -0.12838603    -0.29413906
 C        0.77671075    -1.59782356    -0.06543846
 C       -0.77671046    -1.59782361    -0.06543776
 C        2.54805423     0.22524029     0.34941114
 C       -0.00000020     2.15545517    -0.24432579
 C       -2.54805431     0.22524005     0.34941089
 H       -1.28862754     0.04446172    -1.37797354
 H       -0.00000005     0.66268640     1.30616280
 H        1.28862776     0.04446241    -1.37797353
 H        1.19804092    -2.26354915    -0.82490033
 H        1.15888393    -1.94881950     0.90015611
 H       -1.15888271    -1.94881877     0.90015747
 H       -1.19804132    -2.26354983    -0.82489870
 H        2.50537360     0.09257086     1.43734856
 H        3.35078062    -0.41653498    -0.03022556
 H        2.83605111     1.26280478     0.14973601
 H       -0.88152917     2.69089383     0.12337988
 H        0.88152872     2.69089396     0.12337978
 H       -0.00000026     2.22664501    -1.33904289
 H       -2.83605139     1.26280438     0.14973524
 H       -3.35078053    -0.41653557    -0.03022560
 H       -2.50537379     0.09257114     1.43734837
          45
   (1S,2R,4S)-1-ethyl-1-methyl-2,4-bis(propan-2-yl)cyclohexane
 C       -2.67114140    -0.98626598    -0.67103275
 C       -3.36602042    -2.34198651    -0.47591585
 C       -1.35104805    -0.75217547     0.11673693
 C       -0.72216977     0.61188325    -0.33568072
 H       -0.65602974     0.52632415    -1.43102269
 C        0.72797673     0.79502925     0.16060796
 C        1.68015882    -0.33923782    -0.25696254
 H        1.71526960    -0.36620254    -1.35892876
 C        1.08462217    -1.67117490     0.22581310
 C       -0.35215906    -1.87257125    -0.26983545
 C        3.12970888    -0.11105646     0.24404484
 C        3.72388122     1.21418991    -0.26323883
 C        4.07114624    -1.26464917    -0.14254522
 C       -1.58466592     1.88970574    -0.06853197
 C       -1.41383967     2.90323295    -1.21402218
 C       -1.32880186     2.59085087     1.27855445
 C       -1.63970589    -0.79833000     1.63088936
 H       -3.39187652    -0.20377340    -0.40890689
 H       -2.45737123    -0.85492243    -1.74051010
 H       -4.29486376    -2.37164695    -1.05492518
 H       -3.63114496    -2.52164514     0.57063581
 H       -2.74711720    -3.17866809    -0.81247077
 H        0.74866750     0.87777740     1.25525094
 H        1.09737368     1.75196472    -0.22026788
 H        1.11590076    -1.70109505     1.32416448
 H        1.68899378    -2.51571780    -0.11951869
 H       -0.33107014    -1.95172954    -1.36654800
 H       -0.72375625    -2.83551038     0.09786670
 H        3.09312043    -0.06331183     1.34331823
 H        3.71967206     1.25022668    -1.35981662
 H        4.76353131     1.31950629     0.06442392
 H        3.17793462     2.08763669     0.10187740
 H        4.09006513    -1.40740854    -1.23024932
 H        3.78117759    -2.21414849     0.31413796
 H        5.09561758    -1.04751277     0.17781472
 H       -2.63815657     1.59007428    -0.07315988
 H       -0.37140414     3.22999519    -1.30817089
 H       -2.02142889     3.79846054    -1.04175642
 H       -1.71511612     2.47340996    -2.17508498
 H       -1.42238471     1.91428603     2.13132936
 H       -2.05337963     3.40050125     1.41865820
 H       -0.33134027     3.04057740     1.31808961
 H       -2.45010118    -0.11516373     1.90390337
 H       -0.76496891    -0.53004392     2.22935016
 H       -1.94224228    -1.80393097     1.94010906
          21
  (1S,3S)-1,3-dimethylcyclopentane
 C        1.18772546    -0.12344479     0.39446078
 C       -1.18771699    -0.12344715    -0.39445569
 C       -0.00000245    -1.05005741     0.00002256
 C        0.76034573     1.27561429    -0.09693497
 C       -0.76034421     1.27561320     0.09693910
 C        2.54706664    -0.58926704    -0.12779282
 C       -2.54707347    -0.58926263     0.12776343
 H        1.23910545    -0.08373704     1.49075590
 H       -1.23906557    -0.08374753    -1.49075285
 H       -0.27521068    -1.70646013     0.83305708
 H        0.27519481    -1.70650529    -0.83297985
 H        0.99993030     1.38515704    -1.16382500
 H        1.27192177     2.08494558     0.43410506
 H       -0.99993071     1.38515588     1.16382877
 H       -1.27192131     2.08494265    -0.43410279
 H        2.80485522    -1.58249231     0.25605764
 H        3.34708105     0.09869019     0.16795779
 H        2.54497058    -0.64704229    -1.22298978
 H       -2.80485121    -1.58249226    -0.25608307
 H       -3.34707897     0.09869140    -0.16801859
 H       -2.54500942    -0.64702543     1.22296110
          27
 (1R,3R)-1-methyl-3-propan-2-ylcyclopentane
 C       -2.39855205    -1.53891216     0.14808744
 C       -2.84057091     0.93374724    -0.00387209
 C        3.22420588    -0.81173320     0.11501668
 C        1.67074833     1.25058168     0.19130811
 C        0.17164304     1.45606188    -0.05334063
 C        0.64464816    -0.94976051    -0.06407557
 C       -1.83381434    -0.18543422    -0.31020602
 C        1.93985499    -0.15165031    -0.38651323
 C       -0.45424833     0.09094417     0.31579827
 H        2.01264328    -0.04713342    -1.47761813
 H       -0.58166767     0.07229115     1.40816557
 H       -2.56037243    -1.54341583     1.23315163
 H       -1.72459688    -2.36698638    -0.09044860
 H       -3.36234113    -1.74505742    -0.32975158
 H       -2.98741831     1.04094473     1.07809273
 H       -2.50988520     1.90100539    -0.39287601
 H       -3.81715725     0.71278520    -0.44804703
 H        4.10636022    -0.21079317    -0.13274024
 H        3.19965575    -0.93456912     1.20456346
 H        3.36418686    -1.80425804    -0.32732606
 H        2.29865675     2.02509596    -0.26128880
 H        1.87692892     1.25453781     1.27076407
 H       -0.24915022     2.28715170     0.51984998
 H       -0.00377597     1.67307271    -1.11652625
 H        0.81846843    -1.65202152     0.75850491
 H        0.33881211    -1.55355232    -0.92556874
 H       -1.69477198    -0.22648294    -1.40179259
          27
 (1R,3S)-1,3-diethylcyclopentane
 C       -1.21261757    -0.19024217     0.30933111
 C        1.21261632    -0.19023819     0.30932537
 C        0.00000037    -1.06744641    -0.04282509
 C       -0.77800454     1.22356419    -0.15904951
 C        0.77800296     1.22355288    -0.15909107
 C       -2.54196807    -0.67977599    -0.27307022
 C        2.54197204    -0.67978398    -0.27305354
 C       -3.75351711     0.15560081     0.15628164
 C        3.75351627     0.15560844     0.15628182
 H       -1.30545100    -0.17666738     1.40572871
 H        1.30543860    -0.17663880     1.40572396
 H        0.00000223    -2.02916107     0.48180161
 H       -0.00000041    -1.28530994    -1.12144374
 H       -1.19211675     2.01079199     0.47721767
 H       -1.15811101     1.40980560    -1.17071233
 H        1.19216394     2.01080583     0.47711317
 H        1.15805610     1.40973530    -1.17078518
 H       -2.70079693    -1.72446307     0.02553268
 H       -2.46885202    -0.68402287    -1.36977072
 H        2.70080204    -1.72446206     0.02558010
 H        2.46886306    -0.68406240    -1.36975439
 H       -4.68081918    -0.24199935    -0.26855774
 H       -3.86279373     0.15989486     1.24691712
 H       -3.65919612     1.19658252    -0.17012713
 H        4.68082252    -0.24200496    -0.26853605
 H        3.86278319     0.15993866     1.24691813
 H        3.65919739     1.19657920    -0.17016229
          24
 (1R,3S)-1,3-dimethylcyclohexane
 C        1.28277076    -0.33569421    -0.32434337
 C       -1.28277076    -0.33569422    -0.32434337
 C        0.00000000    -1.07818145     0.08784553
 C        1.26798558     1.09908429     0.22945162
 C       -1.26798558     1.09908429     0.22945161
 C        0.00000000     1.86012468    -0.18128724
 C        2.53925790    -1.09782577     0.10931182
 C       -2.53925791    -1.09782576     0.10931182
 H        1.28884552    -0.26729631    -1.42332535
 H       -1.28884552    -0.26729632    -1.42332535
 H        0.00000000    -2.08804179    -0.34305998
 H        0.00000000    -1.21125134     1.18099167
 H        1.32700221     1.05627144     1.32722007
 H        2.16160234     1.63902981    -0.10726331
 H       -2.16160233     1.63902981    -0.10726331
 H       -1.32700221     1.05627143     1.32722007
 H        0.00000000     2.00188158    -1.27119495
 H        0.00000000     2.86331225     0.26089316
 H        2.55816828    -2.10879180    -0.31242266
 H        3.45001652    -0.58213361    -0.21449449
 H        2.58247150    -1.19319005     1.20106889
 H       -3.45001652    -0.58213361    -0.21449450
 H       -2.55816829    -2.10879180    -0.31242264
 H       -2.58247151    -1.19319002     1.20106890
          21
  (1R,3S)-1,3-dimethylcyclopentane
 C       -1.20979793    -0.14202316     0.35984841
 C        1.20979783    -0.14202216     0.35984779
 C        0.00000026    -1.01280008    -0.01747411
 C       -0.77755303     1.28008944    -0.08266405
 C        0.77755222     1.28008869    -0.08266842
 C       -2.54475040    -0.60088430    -0.22516073
 C        2.54475108    -0.60088383    -0.22515910
 H       -1.29230358    -0.15009043     1.45608190
 H        1.29230235    -0.15008684     1.45608142
 H        0.00000068    -1.98895251     0.47989315
 H        0.00000021    -1.19943110    -1.10195442
 H       -1.15860215     1.48359585    -1.09020095
 H       -1.19888381     2.05123818     0.56949187
 H        1.19888782     2.05124036     0.56948094
 H        1.15859561     1.48358920    -1.09020872
 H       -2.80802288    -1.60799191     0.11654518
 H       -3.36023874     0.07108798     0.06467593
 H       -2.50457784    -0.62016575    -1.32094028
 H        2.50457945    -0.62016807    -1.32093864
 H        3.36023870     0.07108976     0.06467654
 H        2.80802400    -1.60799038     0.11654956
          27
 (1R,3S)-1-methyl-3-propan-2-ylcyclopentane
 C       -2.04646971     1.08634084    -1.10978521
 C       -2.95364598    -0.57729216     0.55690067
 C        3.25402068     0.67727153    -0.00876878
 C        1.50677164    -1.12418427    -0.61324003
 C       -0.01904857    -1.30141041    -0.38371485
 C        0.72010872     0.86966107     0.47031190
 C       -1.86007137     0.46786818     0.28463143
 C        1.96007564    -0.03443689     0.38232600
 C       -0.45596424    -0.12366764     0.54093718
 H        2.10342894    -0.50392953     1.36666124
 H       -0.47436303    -0.50956269     1.57008993
 H       -1.95093305     0.33749240    -1.90375447
 H       -1.32230847     1.88122551    -1.31066837
 H       -3.04630620     1.52454751    -1.19854456
 H       -2.89534693    -1.40714100    -0.15674456
 H       -2.86150244    -0.99787840     1.56432077
 H       -3.95227719    -0.13638492     0.46760693
 H        3.14978014     1.16949000    -0.98328124
 H        3.52767483     1.44423755     0.72410196
 H        4.09112130    -0.02604454    -0.08065863
 H        2.06577190    -2.05747615    -0.49364227
 H        1.69679609    -0.77375116    -1.63551630
 H       -0.55513470    -1.28410029    -1.33730235
 H       -0.24899668    -2.26513697     0.07977490
 H        0.66007689     1.48389749    -0.43823616
 H        0.74478447     1.55542153     1.32440223
 H       -1.99172606     1.27771075     1.01736164
          18
   (1R,2S)-1-ethyl-2-methylcyclopropane
 C        1.24982670    -1.17361345     0.24823630
 C        1.16320095     0.14130267    -0.49134593
 C       -0.06362849    -0.73796450    -0.35738544
 C       -1.25442986    -0.38049651     0.51039686
 C       -2.27478866     0.50929644    -0.21129595
 H        1.33496534    -1.12673381     1.33070479
 H        1.79109604    -2.00016875    -0.20042288
 H       -0.34595043    -1.25751231    -1.27179981
 H       -1.74575409    -1.30714385     0.83630872
 H       -0.91736947     0.11522892     1.42801707
 H       -2.64724951     0.02277149    -1.11983167
 H       -1.82730277     1.46330155    -0.50877202
 H       -3.13739211     0.72572093     0.42729271
 C        1.32701877     1.45731410     0.23984086
 H        1.61007971     0.14255052    -1.48319644
 H        0.85037427     2.28212461    -0.30243518
 H        2.38824935     1.70664707     0.35336977
 H        0.89358417     1.42597930     1.24366597
          27
 (1R,2S)-1-methyl-2-propan-2-ylcyclopentane
 C        0.15239405    -0.16926384     0.39397522
 C       -0.91798783     0.81134467    -0.19109127
 C       -0.53167028    -1.57485865     0.38283643
 C       -2.24048996     0.01861980    -0.18032262
 C       -1.80560809    -1.42020915    -0.46820909
 C        1.51009133    -0.16287795    -0.35018165
 C       -1.02379088     2.15168394     0.54158581
 C        2.09266420     1.24543811    -0.54586155
 C        2.54687744    -1.03775533     0.37385530
 H        0.35395042     0.12276949     1.43397521
 H       -0.66267889     1.00658207    -1.24232887
 H       -0.80410206    -1.86994053     1.40219213
 H        0.12634385    -2.35829408    -0.00332043
 H       -2.97136529     0.41141392    -0.89492700
 H       -2.69842967     0.07679146     0.81692935
 H       -1.56601965    -1.52930317    -1.53366897
 H       -2.57018575    -2.16640926    -0.23138148
 H        1.33678062    -0.59450976    -1.34823764
 H       -1.27643630     1.99438645     1.59712871
 H       -1.80940114     2.77829316     0.10416554
 H       -0.08941858     2.71894632     0.50628643
 H        2.27094739     1.73395747     0.41983984
 H        1.43535935     1.89200806    -1.13322999
 H        3.05408219     1.19290949    -1.06823403
 H        2.77093292    -0.62587982     1.36564773
 H        3.48686215    -1.07572200    -0.18716190
 H        2.20273939    -2.06631287     0.51323905
          27
  (1R,2S)-1-methyl-2-propylcyclopentane
 C       -0.65881605    -0.81460780     0.46820306
 C        0.03229884     0.49177170    -0.00602082
 C       -2.41428656     0.86476268     0.07990403
 C       -1.98410125    -0.27198952     1.04384164
 C       -1.11596771     1.30234892    -0.65451131
 C        1.26590402     0.35049237    -0.90534250
 C       -0.89891374    -1.84210630    -0.64823591
 C        2.46930673    -0.37185680    -0.27505368
 C        3.10062167     0.36711147     0.91116874
 H       -0.06977644    -1.29871342     1.25610776
 H        0.33185483     1.02718420     0.90558230
 H       -3.16187772     0.50911559    -0.63551372
 H       -2.87775791     1.69260015     0.62400995
 H       -1.80346858     0.13708764     2.04462183
 H       -2.74825901    -1.04865239     1.15047541
 H       -1.18062175     1.07079369    -1.72401830
 H       -0.93553888     2.37927608    -0.58324615
 H        1.58400317     1.35485678    -1.21926312
 H        0.97882438    -0.17083673    -1.82747679
 H        0.03936196    -2.22499734    -1.06132457
 H       -1.47562491    -1.41888725    -1.47802975
 H       -1.46196608    -2.69846979    -0.26203028
 H        3.23257366    -0.51275121    -1.05058944
 H        2.17204329    -1.37994060     0.04085169
 H        3.40965022     1.37926709     0.62530428
 H        3.98809859    -0.16035831     1.27544262
 H        2.40691515     0.45938378     1.75295811
          27
 (1R,2S,4R)-4-ethyl-1,2-dimethylcyclopentane
 C       -0.93566069     0.12411361    -0.41170072
 C        1.11283172    -0.88660405     0.51190814
 C        1.33897920     0.64585620     0.45916904
 C       -0.42537924    -0.96923328     0.56531906
 C        0.22959495     1.15667101    -0.49188590
 C       -2.27614372     0.74823284    -0.00073827
 C        1.69416241    -1.65169250    -0.68609616
 C        2.74673559     1.11897350     0.09709742
 C       -3.44198748    -0.24580178     0.03250647
 H       -1.07432884    -0.32893491    -1.40156101
 H        1.55530313    -1.30320626     1.42539070
 H        1.11038323     1.02153796     1.46650394
 H       -0.76550865    -0.73597020     1.58320060
 H       -0.80502252    -1.96693038     0.32292963
 H        0.61226418     1.22898483    -1.51645623
 H       -0.09981048     2.16395762    -0.21471310
 H       -2.16225195     1.21568558     0.98778871
 H       -2.51708593     1.56303196    -0.69606846
 H        1.31527314    -1.27138962    -1.64122830
 H        2.78621674    -1.58736886    -0.71534924
 H        1.42788276    -2.71246101    -0.62715015
 H        3.02634177     0.81514437    -0.91736267
 H        2.81405158     2.21159874     0.14085171
 H        3.49650195     0.71468362     0.78672698
 H       -4.37848967     0.25011279     0.30738559
 H       -3.58862612    -0.71332223    -0.94808502
 H       -3.26666598    -1.04756329     0.75729340
          27
 (1S,2S,4S)-4-ethyl-1,2-dimethylcyclopentane
 C       -1.00788628    -0.40225258    -0.27708757
 C        1.13097125     0.88751604    -0.47524272
 C        1.38685050    -0.65372419    -0.45841681
 C       -0.42165921     1.02901809    -0.38741525
 C        0.16663833    -1.21983161     0.28367187
 C       -2.30194731    -0.50432538     0.53634304
 C        1.82649715     1.66078806     0.65361422
 C        2.74105760    -1.11723756     0.07984257
 C       -3.48617282     0.24682290    -0.08296803
 H       -1.21455196    -0.77310618    -1.29211768
 H        1.49406524     1.29764023    -1.42463139
 H        1.31094255    -0.99747706    -1.49995172
 H       -0.83408286     1.57801889    -1.23895833
 H       -0.68902793     1.60308823     0.50915755
 H        0.26512454    -1.04424450     1.36508719
 H        0.04365277    -2.29930766     0.14283964
 H       -2.56846577    -1.56320578     0.65282170
 H       -2.11517967    -0.12351165     1.55028700
 H        1.53637650     1.28251408     1.64088896
 H        2.91709152     1.60471389     0.58051777
 H        1.54621395     2.71912467     0.61606952
 H        2.87178458    -0.85497798     1.13473167
 H        2.83554241    -2.20554655    -0.00204852
 H        3.57168358    -0.67253090    -0.47975686
 H       -3.70715555    -0.12723065    -1.08928888
 H       -4.39135520     0.12863385     0.52129627
 H       -3.28164675     1.31929302    -0.16694148
          24
 (1R,2R)-1,2,4-trimethylcyclopentane
 C        1.92808617     1.64211572     0.21435178
 C        0.84010057     0.70684425    -0.31208857
 H        0.98744459     0.57225142    -1.39504643
 C        0.82298313    -0.69510627     0.34468769
 H        0.96292206    -0.54379898     1.42461492
 C       -0.61985126    -1.22819080     0.11032586
 C       -1.47283786    -0.02453206    -0.38545396
 C       -0.59517679     1.20567344    -0.08836030
 C       -2.87748489     0.03770714     0.21526797
 C        1.91895846    -1.64206978    -0.14676106
 H        1.81327489     1.80519262     1.29285046
 H        1.88402496     2.62082731    -0.27573199
 H        2.93062767     1.23515240     0.04429699
 H       -1.03424047    -1.64683775     1.03431573
 H       -0.62512048    -2.04037065    -0.62512692
 H       -1.57242931    -0.10274423    -1.47631407
 H       -0.85345651     2.07290511    -0.70589492
 H       -0.71678422     1.50933846     0.96199323
 H       -3.45690061    -0.85968326    -0.02842431
 H       -3.43501815     0.90417974    -0.15770978
 H       -2.83130496     0.11617550     1.30817709
 H        1.82228443    -1.82446281    -1.22393544
 H        1.86257867    -2.61220938     0.35897507
 H        2.91961870    -1.23498766     0.03484956
          27
 (1S,2S)-1,2-diethylcyclopentane
 C       -0.53604109     0.01197558    -0.17360297
 C        0.87103244    -0.02499204     0.51523762
 C        1.33241393     1.45801891     0.59691396
 C        0.48798695     2.20068708    -0.45088803
 C       -0.87742942     1.51260475    -0.33331942
 C       -1.60891596    -0.79531238     0.57035320
 C       -2.96665591    -0.83117258    -0.14015521
 C        1.89245830    -0.90228624    -0.23040268
 C        1.52790949    -2.38879626    -0.30305533
 H       -0.43202360    -0.41498225    -1.18183115
 H        0.76432267    -0.43157782     1.52929158
 H        1.11557625     1.86554620     1.59134479
 H        2.40991000     1.56731253     0.43642293
 H        0.44646691     3.28160443    -0.28477212
 H        0.90193359     2.04239432    -1.45502856
 H       -1.53724890     1.71113641    -1.18323107
 H       -1.39380301     1.87261267     0.56766193
 H       -1.25229225    -1.82258836     0.71563798
 H       -1.73303289    -0.37301750     1.57759675
 H       -2.87483029    -1.26139799    -1.14423229
 H       -3.68866813    -1.43782027     0.41595712
 H       -3.39149520     0.17202046    -0.24885008
 H        2.02813182    -0.50850211    -1.24762589
 H        2.86649846    -0.80028867     0.26552560
 H        0.59113260    -2.55337995    -0.84538931
 H        2.30820450    -2.96008957    -0.81641372
 H        1.40955749    -2.81526145     0.69972409
          27
  (1R,2R)-1-methyl-2-propylcyclopentane
 C        1.28939406     0.72746103     0.28882138
 C       -0.03360174    -0.00384001    -0.03387369
 C        0.32066239    -1.50042754     0.14848515
 C        1.85184955    -1.62125976    -0.10476073
 C        2.34564795    -0.17981291    -0.36525894
 C        1.35457928     2.18425804    -0.16845127
 C       -1.23611847     0.46356824     0.79457589
 C       -2.57065483    -0.23060292     0.47162591
 C       -3.10333049     0.05074213    -0.93836786
 H        1.43289398     0.69387587     1.38046827
 H       -0.24359564     0.17683636    -1.09859918
 H       -0.26104606    -2.14449076    -0.51730778
 H        0.07889128    -1.81301305     1.17149063
 H        2.08086825    -2.28471614    -0.94360637
 H        2.35018338    -2.04675109     0.77199282
 H        3.35616443     0.00081830     0.01500306
 H        2.37033473     0.02489686    -1.44377220
 H        0.59589175     2.80197049     0.32316407
 H        1.19653459     2.25986496    -1.25126905
 H        2.33184977     2.62605317     0.05485517
 H       -1.36738131     1.54691576     0.66798423
 H       -1.00444546     0.30582998     1.85751580
 H       -3.31748150     0.09835498     1.20501186
 H       -2.46609786    -1.31357729     0.61388476
 H       -3.21943493     1.12739318    -1.10856463
 H       -4.08166157    -0.41667660    -1.08965069
 H       -2.43323613    -0.33486791    -1.71349938
          24
   (1R,3S)-1-ethyl-3-methylcyclopentane
 C        0.73654057     0.19928564     0.31965030
 C       -0.51676979     1.02651499    -0.01684336
 C       -1.68533587     0.10587011     0.36827175
 C       -1.21429240    -1.27658487    -0.14019714
 C        0.33881009    -1.25293089    -0.07306223
 C        2.02543253     0.70907515    -0.33273094
 C        3.28174980    -0.05946076     0.09254671
 C       -3.05201302     0.53750302    -0.16102438
 H        0.87284939     0.23450973     1.41052802
 H       -0.55044006     1.23199165    -1.09733639
 H       -0.54067186     1.99339843     0.49764094
 H       -1.73279157     0.07122278     1.46645994
 H       -1.54644369    -1.41220297    -1.17663710
 H       -1.65099209    -2.09791753     0.43629347
 H        0.73012328    -1.98301326     0.64119311
 H        0.76901482    -1.51212449    -1.04735870
 H        2.15408316     1.77215889    -0.08951683
 H        1.91505559     0.65752742    -1.42509063
 H        3.42983220    -0.00284764     1.17711456
 H        4.17797104     0.34747409    -0.38666836
 H        3.21427320    -1.11887939    -0.17632643
 H       -3.33940757     1.52180759     0.22471364
 H       -3.83500183    -0.17279714     0.12699877
 H       -3.04492327     0.59742301    -1.25605867
          27
  (1R,3S)-1-methyl-3-propylcyclopentane
 C       -0.35706035    -0.44844051     0.18929490
 C        1.87664423     0.47718483     0.36601972
 C        0.49939197     0.75023820    -0.26069266
 C        0.63132929    -1.64962564     0.14552848
 C        2.06108627    -1.04184462     0.14650439
 C       -1.63467233    -0.68809590    -0.62416159
 C        3.01696270     1.33473229    -0.18042953
 C       -2.67389281     0.44477448    -0.58231555
 C       -3.28944695     0.68708101     0.80099705
 H       -0.63469343    -0.27968913     1.23823924
 H        1.79110771     0.66108388     1.44696512
 H        0.08311751     1.71839941     0.03656133
 H        0.58799208     0.75693759    -1.35765092
 H        0.46602158    -2.24313813    -0.76068058
 H        0.46817877    -2.32537695     0.99068988
 H        2.71334383    -1.49113020     0.90173236
 H        2.54479719    -1.20969150    -0.82346515
 H       -2.10901888    -1.61685719    -0.27610966
 H       -1.34848672    -0.86834183    -1.66999006
 H        3.13010894     1.19050988    -1.26169755
 H        3.97214883     1.07628887     0.29006125
 H        2.83817558     2.40100239    -0.00332664
 H       -3.47669669     0.20337761    -1.29020429
 H       -2.21969849     1.37404505    -0.94884262
 H       -3.75257015    -0.22644818     1.19170071
 H       -4.06421274     1.45931052     0.75708473
 H       -2.54156741     1.01517587     1.53005989
          27
 (1S,3S)-1,3-diethylcyclopentane
 C       -1.25035137     0.30709303    -0.30751660
 C       -0.25752801    -0.81915343     0.10493040
 C        1.12523627    -0.14382395     0.34910704
 C        0.96309998     1.28166206    -0.22277036
 C       -0.50962569     1.61280751     0.04575414
 C       -2.64594070     0.19224382     0.31475922
 C       -3.43110380    -1.04047537    -0.14681399
 C        2.30525704    -0.94150469    -0.21736231
 C        3.67741770    -0.32985086     0.08599491
 H       -1.36601101     0.27860802    -1.40043502
 H       -0.18407484    -1.58515102    -0.67448921
 H       -0.60138890    -1.33229382     1.01035173
 H        1.27411340    -0.04856753     1.43395944
 H        1.15119404     1.27195555    -1.30570981
 H        1.65619413     2.00315603     0.22005051
 H       -0.65049956     1.84419788     1.11082554
 H       -0.87604350     2.47383719    -0.52275709
 H       -3.22067263     1.09651951     0.07380995
 H       -2.54637196     0.17735414     1.40929932
 H       -3.57221052    -1.03289852    -1.23374100
 H       -4.42223094    -1.07771895     0.31662724
 H       -2.90930356    -1.96808115     0.11139121
 H        2.17760411    -1.03858656    -1.30488218
 H        2.26953095    -1.96304617     0.18379109
 H        3.77984137     0.66709334    -0.35492553
 H        4.48552117    -0.95212086    -0.31183283
 H        3.83507677    -0.23114033     1.16624425
          24
 (1S,3S)-1,3-dimethylcyclohexane
 C       -1.25616857    -0.65333192     0.46922209
 C        1.17802331    -0.23732032    -0.29075821
 C        0.23381716    -1.01624472     0.64377033
 C       -1.44437821     0.87337554     0.59224348
 C        0.95238040     1.27587147    -0.12910047
 C       -0.51720025     1.66477738    -0.34301113
 C       -1.85100246    -1.21619333    -0.83199169
 C        2.64153603    -0.61991493    -0.04610270
 H       -1.80634730    -1.12154976     1.29645669
 H        0.93258986    -0.50218225    -1.32954106
 H        0.37353747    -2.09540164     0.49887183
 H        0.52886872    -0.80502160     1.68204590
 H       -1.23161806     1.17075409     1.62840675
 H       -2.49188875     1.13793629     0.40283747
 H        1.59798140     1.82714164    -0.82403419
 H        1.26234162     1.57372507     0.88396384
 H       -0.79380308     1.48117145    -1.38947205
 H       -0.65165263     2.74002108    -0.17680069
 H       -1.37110786    -0.80494875    -1.72541976
 H       -2.92043647    -0.98880097    -0.90098829
 H       -1.73854994    -2.30516802    -0.87245302
 H        3.31273058    -0.08310333    -0.72559742
 H        2.80349688    -1.69341762    -0.19336960
 H        2.94389573    -0.37676465     0.97982534
          27
  (1S,3S)-1-methyl-3-propylcyclopentane
 C       -1.76635273    -0.25681383     0.51639267
 C       -0.60818400    -0.95817129    -0.25931907
 C        0.23800545     0.17204629    -0.90867715
 C       -0.15353568     1.44030984    -0.11875902
 C       -1.65320490     1.23450779     0.12784148
 C       -3.14652776    -0.86500119     0.26352006
 C        1.74354218    -0.10559669    -1.10607879
 C        2.56082382    -0.72308314     0.04492750
 C        2.70413829     0.11904529     1.31866187
 H       -1.55321230    -0.33565051     1.59049645
 H       -0.99579984    -1.64397352    -1.02078376
 H       -0.00972361    -1.56655024     0.42528734
 H       -0.16420753     0.32766995    -1.91981530
 H        0.07537904     2.35871074    -0.66987840
 H        0.37791625     1.49565538     0.83701853
 H       -2.06983884     1.90069122     0.89016321
 H       -2.20921813     1.41892153    -0.80173354
 H       -3.92696291    -0.32952090     0.81591419
 H       -3.18397604    -1.91601142     0.57054141
 H       -3.40285618    -0.82080825    -0.80191658
 H        2.22363727     0.83475560    -1.41243549
 H        1.84821059    -0.78078609    -1.96587288
 H        3.56451950    -0.92383640    -0.35127352
 H        2.15116591    -1.70654089     0.30629496
 H        3.04331487     1.13558151     1.08900317
 H        3.43757551    -0.32947364     1.99723603
 H        1.76204130     0.19958583     1.86831323
          20
 (1Z,3Z)-cycloocta-1,3-diene
 C       -1.26355816     1.21654007     0.36010587
 C        0.11137002     1.78797547     0.10179981
 C        1.12801559     0.98434458    -0.72707479
 C        1.88008787    -0.10956242     0.04537015
 C        0.95319875    -1.11439876     0.76196999
 C       -0.04874171    -1.73629627    -0.16860050
 C       -1.23962344    -1.20186205    -0.47121824
 C       -1.82021920     0.02761835     0.07992814
 H       -1.93104841     1.95031218     0.81348252
 H       -2.88779053    -0.05274377     0.28927578
 H       -1.89846633    -1.76294131    -1.13326574
 H        0.23068047    -2.67580931    -0.64191267
 H        0.41978629    -0.59236337     1.56528186
 H        1.56446359    -1.89216821     1.23392578
 H        2.53842506     0.35455422     0.79122015
 H        2.53473928    -0.64759555    -0.65184259
 H        1.86940362     1.68672823    -1.12641322
 H        0.62187178     0.54854032    -1.59411796
 H       -0.05538445     2.75037833    -0.40363547
 H        0.55904345     2.06722253     1.06898445
          20
 (1Z,4Z)-cycloocta-1,4-diene
 C        1.78685975     0.09639258    -0.34722519
 C        1.24383180     1.30533722    -0.19916796
 C       -0.00000420     1.58687388     0.61681652
 C       -1.24383870     1.30533088    -0.19916811
 C       -1.78686011     0.09638333    -0.34722530
 C       -1.31621589    -1.18170667     0.31189859
 C        0.00000465    -1.80173221    -0.22451717
 C        1.31622213    -1.18170011     0.31189838
 H        2.64886952     0.00125648    -1.00495584
 H        1.67064198     2.14571965    -0.74268890
 H       -0.00000288     0.95739569     1.51536881
 H       -0.00000683     2.62789473     0.95600096
 H       -1.67065331     2.14571107    -0.74268902
 H       -2.64886948     0.00124257    -1.00495581
 H       -1.20529943    -1.02714210     1.39416748
 H       -2.10638203    -1.93221934     0.20075074
 H        0.00000734    -2.85919653     0.06738702
 H        0.00000451    -1.78247033    -1.32016987
 H        2.10639208    -1.93220870     0.20075006
 H        1.20530530    -1.02713636     1.39416735
          20
 (1Z,5Z)-cycloocta-1,5-diene
 C       -0.94759428     1.22180116     0.67405327
 C       -1.90544947     0.23344713    -0.02399658
 C        1.90544947    -0.23344680    -0.02399652
 C        0.94759464    -1.22180161     0.67405280
 C        0.18971775     1.69237240    -0.20487211
 C       -1.34688500    -1.08820895    -0.48463772
 C        1.34688483     1.08820917    -0.48463777
 C       -0.18971799    -1.69237239    -0.20487215
 H       -0.58206687     0.78966747     1.60751691
 H       -1.53862920     2.09671662     0.96818215
 H       -2.76040713     0.04072952     0.64235032
 H       -2.34011618     0.73267100    -0.90174447
 H        2.76040691    -0.04072899     0.64235061
 H        2.34011662    -0.73267031    -0.90174441
 H        0.58206776    -0.78966910     1.60751722
 H        1.53863001    -2.09671724     0.96818026
 H        0.01659056     2.65197605    -0.69039039
 H       -2.02017869    -1.62153081    -1.15615150
 H        2.02017819     1.62153083    -1.15615203
 H       -0.01659152    -2.65197645    -0.69038986
          19
 (1Z)-prop-1-en-1-ylbenzene
 C        0.08645711    -0.42407367    -0.18508461
 C       -0.96668565    -1.29667618     0.13740339
 C       -0.22171003     0.93402134    -0.36767943
 C        1.43921421    -0.98005348    -0.35400355
 C       -2.26466580    -0.82981592     0.31025810
 C       -1.52223247     1.40198719    -0.19991001
 C       -2.54824470     0.52560863     0.14701024
 C        2.62722639    -0.41960422    -0.08699695
 C        2.91451894     0.92793545     0.50992081
 H        1.45348610    -2.00651872    -0.71847703
 H        3.50815967    -1.02384079    -0.29844204
 H       -0.75313734    -2.35456068     0.26259181
 H        0.55573528     1.62275712    -0.67668085
 H       -3.05767027    -1.52500638     0.56812746
 H       -1.73586110     2.45556369    -0.35209956
 H       -3.56138472     0.89250338     0.27622749
 H        3.25439715     1.64336223    -0.25134347
 H        3.72473236     0.85033097     1.24386533
 H        2.04248246     1.35848003     1.00690975
          26
 2,2,3,3-Tetramethylbutane
 C        0.79312710     0.00046173    -0.00001185
 C       -0.79312522    -0.00015406     0.00003311
 C        1.35607457    -0.82689145    -1.17725728
 C        1.35608557    -0.60578979     1.30474345
 C        1.35518100     1.43377822    -0.12759061
 C       -1.35604676     0.32990700    -1.40017668
 C       -1.35484293    -1.37847717     0.41417395
 C       -1.35644253     1.04730579     0.98611392
 H        2.44408605    -0.91350527    -1.08272891
 H        0.95132325    -1.84328949    -1.20209008
 H        1.15082871    -0.35868363    -2.14397007
 H        2.44442675    -0.48324935     1.33098136
 H        0.95375485    -0.11805644     2.19794057
 H        1.14842348    -1.67660500     1.38306642
 H        0.95307596     1.96257488    -0.99727917
 H        1.14640170     2.03742261     0.76005739
 H        2.44362522     1.39611067    -0.24611784
 H       -1.14400153    -0.46099949    -2.12496467
 H       -2.44490612     0.43766979    -1.34575781
 H       -0.95773418     1.26819675    -1.79863023
 H       -1.14475865    -1.60961823     1.46220948
 H       -2.44337486    -1.38762397     0.29104064
 H       -0.95319876    -2.19205057    -0.19766220
 H       -0.95605931     0.92498108     1.99720343
 H       -1.14702158     2.07056288     0.66216868
 H       -2.44501964     0.94449261     1.05419958
          26
 2,2,3-Trimethylpentane
 C       -0.90705778    -0.18729259     0.01693492
 C        0.32845202     0.57559947    -0.58130590
 C        1.63927111    -0.23537058    -0.75595400
 C       -0.88107009    -0.28149245     1.55673761
 C       -2.19334833     0.56506973    -0.39127095
 C       -0.99874803    -1.60967215    -0.57022044
 C        0.61915668     1.91557382     0.11836439
 C        2.36990556    -0.72365350     0.50322270
 H        0.02794628     0.82304459    -1.61025822
 H        2.32764285     0.40961462    -1.31808833
 H        1.44919283    -1.09429378    -1.40837829
 H       -1.75732491    -0.83582187     1.91182219
 H       -0.91218934     0.70759170     2.02348493
 H        0.00635960    -0.79873330     1.92903328
 H       -3.07895334     0.05605407     0.00516090
 H       -2.29638196     0.61055042    -1.48130325
 H       -2.21015248     1.59057573    -0.01012340
 H       -0.17823999    -2.25037976    -0.23388849
 H       -0.98381944    -1.59077777    -1.66610626
 H       -1.93489541    -2.08837323    -0.26194706
 H       -0.26710199     2.55393579     0.17155568
 H        1.38673863     2.46966984    -0.43279538
 H        0.98659222     1.77891585     1.13969786
 H        2.54591247     0.08538668     1.21897021
 H        3.34747326    -1.13671626     0.23260492
 H        1.82028182    -1.51363509     1.02281012
          26
 2,2,4-Trimethylpentane
 C        1.19830829    -0.02712920    -0.00698175
 C       -0.18458050    -0.30121437    -0.65724515
 C       -1.45473676    -0.04787309     0.19616548
 C        2.27600387    -0.24203301    -1.08740953
 C        1.31286323     1.41282193     0.52523737
 C        1.45498095    -1.01842300     1.14450312
 C       -2.50717558    -1.13909107    -0.05628723
 C       -2.06589855     1.33793440    -0.06764830
 H       -0.17940314    -1.35032150    -0.98110077
 H       -0.25929899     0.29068574    -1.58002791
 H       -1.18285926    -0.09784558     1.25848715
 H        2.14999207     0.46138354    -1.91818793
 H        2.22804799    -1.25668766    -1.49869343
 H        3.28116262    -0.09623043    -0.67587211
 H        2.31680835     1.59494125     0.92537068
 H        1.13521267     2.14698847    -0.26851913
 H        0.59986511     1.60789162     1.33235748
 H        2.44802071    -0.85902759     1.57946742
 H        1.40912463    -2.05435473     0.78988766
 H        0.72420877    -0.90904544     1.95229617
 H       -2.12249525    -2.13140592     0.20206795
 H       -3.41314871    -0.96418752     0.53448231
 H       -2.80018584    -1.16150679    -1.11314055
 H       -2.93360621     1.51546842     0.57733769
 H       -2.40588022     1.41559619    -1.10769368
 H       -1.34996954     2.14541555     0.10657173
          20
 2,2-Dimethylbutane
 C        0.43292778    -0.00194053     0.00000009
 C       -0.88644622     0.81145379     0.00000554
 C        0.53214153    -0.88500325     1.25784302
 C        0.53214450    -0.88498125    -1.25785806
 C        1.60558540     0.99704797     0.00000990
 C       -2.19340915     0.00899533    -0.00000011
 H       -0.87883425     1.47335935     0.87657804
 H       -0.87883375     1.47337135    -0.87655788
 H        1.49692502    -1.40328236     1.29243117
 H        0.44474316    -0.28458068     2.17073355
 H       -0.25066399    -1.64952541     1.28284101
 H        1.49692808    -1.40325977    -1.29245290
 H       -0.25066081    -1.64950317    -1.28287175
 H        0.44474847    -0.28454274    -2.17073834
 H        2.56910897     0.47511995     0.00000536
 H        1.57577182     1.64267470    -0.88506137
 H        1.57577128     1.64265823     0.88509317
 H       -2.28194315    -0.63026087     0.88396506
 H       -3.05430679     0.68540713     0.00000249
 H       -2.28194126    -0.63025173    -0.88397208
          23
 2,2-Dimethylpentane
 C        0.93642953    -0.02510495     0.00000007
 C       -0.50817195    -0.58617468     0.00000350
 C       -1.65876076     0.42973568    -0.00000035
 C        1.90799249    -1.22088077     0.00000918
 C        1.19720673     0.82432085    -1.25821334
 C        1.19720578     0.82433968     1.25820098
 C       -3.03214167    -0.25148658     0.00000017
 H       -0.62176993    -1.24019723    -0.87650088
 H       -0.62176903    -1.24018931     0.87651390
 H       -1.58317651     1.08314642     0.87733183
 H       -1.58317493     1.08314193    -0.87733576
 H        2.95013288    -0.88212583     0.00000645
 H        1.76175235    -1.85053285     0.88501122
 H        1.76175211    -1.85054635    -0.88498321
 H        2.24198876     1.15281122    -1.29381778
 H        0.99840413     0.25082976    -2.17091883
 H        0.57146626     1.72188588    -1.28336089
 H        2.24198803     1.15282974     1.29380177
 H        0.57146599     1.72190557     1.28333391
 H        0.99840154     0.25086267     2.17091497
 H       -3.15878394    -0.88749831     0.88346954
 H       -3.84331014     0.48369894    -0.00000220
 H       -3.15878252    -0.88750246    -0.88346642
          21
 2,3,3-Trimethylbut-1-ene
 C        0.60557045     0.02163999    -0.00000009
 C       -0.91704139    -0.16806223    -0.00000024
 C        1.03353754     0.81190890    -1.25930307
 C        1.35657367    -1.32132468    -0.00000881
 C        1.03353850     0.81189299     1.25931264
 C       -1.77557751     1.07886197    -0.00000004
 C       -1.50626148    -1.36595978    -0.00000049
 H        2.12332552     0.92084420    -1.28441993
 H        0.72478592     0.29214564    -2.17231149
 H        0.60377467     1.81737087    -1.27998197
 H        2.43693580    -1.14287802    -0.00000974
 H        1.11828282    -1.91743324     0.88637145
 H        1.11827932    -1.91742342    -0.88639474
 H        0.60377469     1.81735429     1.28000524
 H        0.72478848     0.29211749     2.17231460
 H        2.12332642     0.92082905     1.28442947
 H       -2.83635344     0.81646723     0.00000655
 H       -1.58809854     1.70649261     0.87849698
 H       -1.58810793     1.70648567    -0.87850407
 H       -0.95594459    -2.29829853    -0.00000147
 H       -2.58866374    -1.45377699     0.00000021
          24
 2,3,3-Trimethylpent-1-ene
 C        0.28517513    -0.54027570    -0.08861015
 C        1.35148942     0.45688718    -0.62847291
 C       -1.04553002     0.18129165     0.16036805
 C        0.07697989    -1.63895846    -1.15937211
 C        0.82112403    -1.22686116     1.18079452
 C        1.67211921     1.64710823     0.28227336
 C       -1.67655172     0.90366906    -1.01129912
 C       -1.66485654     0.19305587     1.34321065
 H        1.02510819     0.83065985    -1.60595170
 H        2.27075504    -0.11133618    -0.82129804
 H       -0.69646773    -2.34842273    -0.84737128
 H        1.00648357    -2.19826692    -1.31237914
 H       -0.21602125    -1.22127049    -2.12682572
 H        0.97723050    -0.52269249     2.00214781
 H        1.78172430    -1.70689167     0.96527297
 H        0.13470590    -2.00368506     1.53181257
 H        0.77316784     2.22508553     0.51843678
 H        2.38772910     2.31925665    -0.20198838
 H        2.11465165     1.32707092     1.23044968
 H       -1.03076172     1.70154156    -1.39547009
 H       -2.62638558     1.35772231    -0.71839195
 H       -1.87410254     0.22953128    -1.85201169
 H       -1.27144178    -0.29939734     2.22352719
 H       -2.61255442     0.70784962     1.47068858
          26
 2,3,3-Trimethylpentane
 C        0.24513212     0.00009963     0.38197764
 C       -1.31459784     0.00001160     0.20264721
 C        0.96188632    -0.00050628    -0.99351823
 C        0.65462517     1.24680134     1.19617036
 C        0.65462709    -1.24590026     1.19724458
 C       -1.87468256    -1.25277247    -0.49492096
 C       -1.87477789     1.25248510    -0.49540253
 C        2.49708583    -0.00022964    -0.96199602
 H       -1.71858355     0.00020056     1.22594769
 H        0.63167513     0.87552955    -1.56431528
 H        0.63196584    -0.87725857    -1.56337999
 H        1.70284984     1.19081194     1.50436820
 H        0.05245049     1.33116088     2.10818281
 H        0.53077430     2.17296794     0.62710085
 H        0.53058343    -2.17257750     0.62904989
 H        0.05259734    -1.32935595     2.10943533
 H        1.70290954    -1.18974450     1.50521659
 H       -1.55714029    -1.31297173    -1.54140892
 H       -2.96948000    -1.22110951    -0.49360399
 H       -1.57542605    -2.17935651     0.00120850
 H       -1.57581668     2.17926417     0.00053825
 H       -2.96956939     1.22060195    -0.49431701
 H       -1.55702085     1.31246088    -1.54183881
 H        2.89791546     0.88411176    -0.45727188
 H        2.89479318    -0.00076821    -1.98211133
 H        2.89821654    -0.88383620    -0.45622335
          24
 2,3,4-Trimethylpent-1-ene
 C       -0.03747563    -0.29120104    -0.77370551
 C        1.38499573    -0.09903344    -0.15460662
 C       -1.16710180     0.36837937     0.01202163
 C       -0.32152211    -1.77284665    -1.07887581
 C        1.84584872     1.36265950    -0.23424100
 C        1.55178470    -0.62760075     1.27827524
 C       -1.83405613    -0.40189988     1.12921556
 C       -1.59098666     1.59411807    -0.30639116
 H        0.00400462     0.22672115    -1.74056220
 H        2.05472912    -0.68840869    -0.79753157
 H       -1.28661282    -1.89251739    -1.58198606
 H        0.45183690    -2.17994703    -1.73858410
 H       -0.34177751    -2.38929338    -0.17508426
 H        1.20159719     2.01254087     0.36668852
 H        2.87070269     1.46745578     0.13778856
 H        1.82497978     1.73332641    -1.26493780
 H        1.21165399    -1.66220760     1.38541923
 H        2.60727227    -0.59898883     1.56941805
 H        1.00174836    -0.01134530     1.99714733
 H       -1.11853292    -0.76056976     1.87550081
 H       -2.57568522     0.21825350     1.63948463
 H       -2.34974058    -1.28953597     0.74355494
 H       -1.15807449     2.15362703    -1.13004173
 H       -2.39165368     2.08234717     0.24145547
          24
 2,3,4-Trimethylpent-2-ene
 C        1.36313012     0.31563887     0.00649788
 C       -0.14762284     0.60247837     0.00435979
 C       -1.12011752    -0.32772989    -0.00204139
 C        1.87282146    -0.35677096    -1.28345374
 C        1.86543255    -0.39393141     1.27920012
 C       -0.41956461     2.09202229     0.00915347
 C       -2.60192510    -0.01939352    -0.00054151
 C       -0.88811835    -1.82314865    -0.01178823
 H        1.84161414     1.30307295     0.02238214
 H        2.96847512    -0.38737976    -1.28845331
 H        1.51437700    -1.38310748    -1.39580746
 H        1.54875461     0.20267784    -2.16699692
 H        2.96113867    -0.42049399     1.29118367
 H        1.53284574     0.13748997     2.17674602
 H        1.51065378    -1.42453721     1.35794018
 H        0.03447607     2.56080616     0.89277641
 H        0.05044623     2.56789096    -0.86222533
 H       -1.47527695     2.36104941    -0.00002254
 H       -3.08255728    -0.45015157    -0.88933885
 H       -3.08760864    -0.48984219     0.86500129
 H       -2.84441722     1.04210977     0.02332597
 H       -1.37835974    -2.27825526    -0.88304138
 H        0.15825712    -2.11644697    -0.03146098
 H       -1.34832927    -2.28655101     0.87148373
          26
 2,3,4-Trimethylpentane
 C        0.01823690    -0.03257737     0.71121747
 C       -1.47558497    -0.02597517     0.27412987
 C        1.03823561    -0.38264960    -0.41622045
 C        0.38308256     1.25032842     1.47659847
 C       -1.98515387    -1.43973484    -0.04859639
 C       -1.81968826     0.93572182    -0.87417255
 C        2.22618771    -1.17558930     0.15509874
 C        1.56290733     0.82454448    -1.21385122
 H        0.08822553    -0.85216747     1.44062559
 H       -2.03553261     0.31671073     1.15651134
 H        0.52748925    -1.04468735    -1.12726021
 H        1.41849253     1.22668721     1.83212887
 H       -0.26141485     1.36807216     2.35425909
 H        0.26958103     2.14862489     0.86194545
 H       -1.49832550    -1.85691779    -0.93729811
 H       -3.06244865    -1.42855531    -0.24667667
 H       -1.80551562    -2.12845696     0.78403494
 H       -1.48147140     1.95735223    -0.67610479
 H       -2.90423812     0.97323179    -1.02379526
 H       -1.37457629     0.60927759    -1.82017609
 H        2.76735660    -0.59276142     0.91009537
 H        2.94277050    -1.43598402    -0.63162263
 H        1.89486607    -2.10587803     0.62838882
 H        0.75966910     1.43348361    -1.63489749
 H        2.18891034     0.48176896    -2.04494894
 H        2.18265877     1.47709581    -0.58967086
          19
 2,3-Dihydro-1H-indene
 C        2.45772903     0.00000000    -0.26914522
 C        1.60320373     1.22925951     0.13021941
 C        0.18683696     0.70018218     0.05285171
 C        0.18683696    -0.70018218     0.05285170
 C        1.60320373    -1.22925952     0.13021938
 C       -1.01152529    -1.40425679     0.00397788
 C       -2.21454802    -0.69764430    -0.04941439
 C       -2.21454802     0.69764430    -0.04941441
 C       -1.01152529     1.40425679     0.00397785
 H        3.44808810    -0.00000000     0.19363836
 H        2.60293757     0.00000002    -1.35494158
 H        1.83443984     1.54953204     1.15602863
 H        1.77789848     2.09605077    -0.51528324
 H        1.83443985    -1.54953210     1.15602858
 H        1.77789846    -2.09605075    -0.51528332
 H       -1.01560015    -2.49072075     0.00002398
 H       -3.15554807    -1.23700975    -0.09657572
 H       -3.15554808     1.23700974    -0.09657577
 H       -1.01560015     2.49072075     0.00002394
          24
 2,3-Dimethylhex-1-ene 
 C        2.71720348     0.51469397    -0.49457436
 C        1.86322021     0.23213180     0.74705968
 C        0.85056469    -0.90983196     0.56818043
 C       -0.28316733    -0.64285787    -0.44884914
 C       -1.16701959    -1.89653168    -0.59947406
 C       -1.10807395     0.58763585    -0.10293068
 C       -1.18804872     1.62050182    -0.94414080
 C       -1.84584436     0.60041458     1.21495171
 H        2.10928400     0.86521851    -1.33434549
 H        3.46533685     1.28692666    -0.28875815
 H        3.25010387    -0.38584304    -0.82158125
 H        1.33507304     1.14830468     1.03800446
 H        2.52490791    -0.02095721     1.58475099
 H        0.40561413    -1.15258095     1.54186546
 H        1.38437925    -1.81612428     0.25075772
 H        0.17638958    -0.45250550    -1.42614433
 H       -0.57131780    -2.74416597    -0.95453823
 H       -1.97577403    -1.72550812    -1.31674578
 H       -1.61799047    -2.19083051     0.35432162
 H       -0.66581803     1.62376579    -1.89641212
 H       -1.78221358     2.50048006    -0.71557009
 H       -2.41627344     1.52462637     1.33679189
 H       -1.15780394     0.51550692     2.06442728
 H       -2.54493604    -0.24029466     1.29492967
          24
 2,3-Dimethylhex-2-ene
 C       -0.98481047     0.14486536     0.63708750
 C        0.42322075     0.53783804     0.22140003
 C       -1.93504708    -0.08788821    -0.55452552
 C        1.41018910    -0.35427367     0.02395550
 C        0.57799209     2.03202829     0.04466083
 C       -3.37381047    -0.38289571    -0.11994239
 C        2.82291783     0.00322327    -0.37719738
 C        1.23229580    -1.84812289     0.17901698
 H       -0.98230160    -0.74931630     1.26840144
 H       -1.40202082     0.94748080     1.26080915
 H       -1.55085148    -0.91869981    -1.15886900
 H       -1.92229375     0.79271984    -1.20906652
 H        0.51150067     2.54596544     1.01338526
 H       -0.23992608     2.43091685    -0.56870050
 H        1.51358638     2.33141777    -0.42777877
 H       -3.42094093    -1.27558723     0.51421302
 H       -4.02549205    -0.55336166    -0.98298174
 H       -3.79291157     0.45083755     0.45477908
 H        3.07415605    -0.43764116    -1.35145430
 H        3.53903760    -0.41830277     0.34093186
 H        3.01182910     1.07478311    -0.43698249
 H        1.51844024    -2.36359620    -0.74752000
 H        0.21333348    -2.15054310     0.42038902
 H        1.89560791    -2.24019255     0.96205488
          26
 2,3-Dimethylhexane
 C       -2.74923281    -0.66673221    -0.72993503
 C       -2.09786356    -0.31458054     0.61274291
 C       -1.06259722     0.82056103     0.53814218
 C        0.16972257     0.58741566    -0.36351085
 C        1.00999871     1.87482421    -0.41605513
 C        0.99223331    -0.67200440     0.02404331
 C        2.04140264    -1.02209420    -1.04358507
 C        1.64807618    -0.58698163     1.41164747
 H       -2.02365383    -1.06961362    -1.44380938
 H       -3.53375200    -1.41930448    -0.60094751
 H       -3.20798006     0.21659961    -1.18924931
 H       -1.64479149    -1.21447221     1.04639239
 H       -2.88146742    -0.01039272     1.31806471
 H       -0.72403588     1.05774586     1.55526207
 H       -1.57147795     1.72633250     0.17981935
 H       -0.19894285     0.40540475    -1.38297260
 H        0.40802043     2.70805269    -0.79385836
 H        1.87925983     1.77518955    -1.07262025
 H        1.37218924     2.16096973     0.57750772
 H        0.28468673    -1.51111221     0.05101483
 H        1.59064893    -1.09009182    -2.03992396
 H        2.51141446    -1.98675505    -0.82373651
 H        2.84128730    -0.27524176    -1.08922794
 H        2.40588181     0.20300419     1.45114413
 H        2.14899636    -1.52992287     1.65556919
 H        0.91833920    -0.38938436     2.20281635
          21
 2,3-Dimethylpent-1-ene
 C       -0.25018214    -0.58127176    -0.45003500
 C       -1.54060456    -0.18145679     0.30013785
 C        0.93838048     0.29791705    -0.09178314
 C        0.05905672    -2.07479220    -0.23081390
 C       -2.00775857     1.24980708     0.02070410
 C        1.41519444     0.29515836     1.34129508
 C        1.54729288     1.04219039    -1.01668606
 H       -0.43933895    -0.43746463    -1.52216349
 H       -1.39538414    -0.32187147     1.37914242
 H       -2.33141032    -0.88586173     0.01224633
 H        0.97228998    -2.37091708    -0.75631332
 H       -0.76348709    -2.69456867    -0.60317535
 H        0.18990981    -2.30890913     0.83112887
 H       -1.25104559     1.98340473     0.31518810
 H       -2.93006985     1.47693025     0.56474712
 H       -2.20547637     1.39715655    -1.04711161
 H        0.63056093     0.63229823     2.02924070
 H        2.27824131     0.95330061     1.46934640
 H        1.70609373    -0.70971292     1.66911138
 H        1.21453877     1.05356638    -2.05036856
 H        2.40307209     1.66645663    -0.77670319
          21
 2,3-Dimethylpent-2-ene
 C        0.17795971     0.44556815    -0.21321160
 C        1.47885632    -0.24565156    -0.58943045
 C       -0.98084403    -0.21189638    -0.02993194
 C        0.34282291     1.94088592    -0.05749611
 C        2.33594405    -0.62947201     0.63107880
 C       -2.29344718     0.44682629     0.32753067
 C       -1.12232275    -1.71228250    -0.15735458
 H        1.29534465    -1.13750394    -1.19486545
 H        2.06064178     0.43295378    -1.22671621
 H        1.21485172     2.16573714     0.56972060
 H        0.53658647     2.41364098    -1.03010180
 H       -0.51605194     2.44034003     0.39084465
 H        1.81897739    -1.36477517     1.25561665
 H        3.29388075    -1.05997398     0.32047010
 H        2.55021771     0.24241051     1.25802148
 H       -3.06776004     0.16710236    -0.39935044
 H       -2.65260256     0.09576802     1.30449982
 H       -2.25201297     1.53535438     0.35838306
 H       -0.18426446    -2.23104473    -0.35464784
 H       -1.54403580    -2.13351197     0.76497883
 H       -1.82709099    -1.97106459    -0.95935136
          16
    Hexa-2,3-diene
 C        1.69673455    -0.63046836    -0.15080881
 C        2.92743060     0.27988243    -0.28557022
 C        0.59359203     0.00710647     0.66511701
 C       -0.60368863     0.28038388     0.22444247
 C       -1.80196247     0.54471969    -0.21940624
 C       -2.98141572    -0.39434152    -0.13938478
 H        1.31141068    -0.89201219    -1.14121754
 H        1.99909993    -1.57083469     0.33042432
 H        3.32820816     0.54961050     0.69771415
 H        2.67187369     1.20806452    -0.80608787
 H        3.72439134    -0.21872936    -0.84663406
 H        0.84746851     0.26713473     1.69468174
 H       -1.98498751     1.51423781    -0.68479860
 H       -3.37320670    -0.61696366    -1.13933689
 H       -3.80226513     0.05663140     0.43140792
 H       -2.70606204    -1.33639276     0.33997359
          13
   Penta-2,3-diene
 C       -2.33200619     0.48843542    -0.19311735
 C        2.33190377     0.48866884     0.19290133
 C       -1.24600087    -0.38522680     0.38703189
 C        1.24611964    -0.38560555    -0.38674006
 C       -0.00000929    -0.38662456    -0.00007468
 H       -1.94282537     1.13029499    -0.98660933
 H       -3.14366007    -0.12100501    -0.60877257
 H       -2.77651306     1.12618635     0.58060113
 H        2.77664153     1.12567140    -0.58130068
 H        3.14344292    -0.12033159     0.60942460
 H        1.94243933     1.13129733     0.98563138
 H       -1.54514077    -1.06179241     1.18885615
 H        1.54553145    -1.06290361    -1.18784410
          24
 2,4-Dimethyl-3-methylidenepentane
 C        1.47523438    -0.00000897     0.25014975
 C       -1.02658163     0.00001963    -0.51184115
 C        0.00040855    -0.00003046     0.62178196
 C        1.87649801    -1.26871410    -0.52654208
 C        1.87648733     1.26875839    -0.52644565
 C       -1.89987978     1.26800899    -0.49361006
 C       -1.89990376    -1.26795424    -0.49370605
 C       -0.37338890    -0.00009024     1.90233245
 H        2.04003128    -0.00004279     1.19083769
 H       -0.47948992     0.00004986    -1.46204152
 H        2.95221541    -1.26653333    -0.73315319
 H        1.35917065    -1.33581089    -1.48975850
 H        1.64211765    -2.17157722     0.04568837
 H        2.95220481     1.26660244    -0.73305649
 H        1.64209912     2.17157633     0.04585288
 H        1.35915961     1.33592290    -1.48965708
 H       -2.49795992     1.31986763     0.42202782
 H       -2.58870183     1.27697912    -1.34580090
 H       -1.28799675     2.17392893    -0.54114089
 H       -1.28803746    -2.17388211    -0.54130105
 H       -2.58872225    -1.27684833    -1.34590054
 H       -2.49798972    -1.31986970     0.42192478
 H        0.35506436    -0.00012398     2.70765572
 H       -1.41696366    -0.00010797     2.20310097
          24
 2,4-Dimethylhex-1-ene
 C       -0.83109464    -0.53888006     0.17200084
 C        0.55652578    -0.95175905    -0.37940167
 C       -1.20756968     0.89699946    -0.23619579
 C       -1.88594233    -1.56642877    -0.26285618
 C        1.71366271    -0.07299247     0.06757380
 C       -2.50615891     1.42064110     0.38856289
 C        2.31033913     0.84259070    -0.97105480
 C        2.18633626    -0.12399737     1.31394342
 H       -0.76209766    -0.56201178     1.26913325
 H        0.50727044    -0.96672909    -1.47629941
 H        0.74829145    -1.98555462    -0.06746588
 H       -1.28031565     0.95095043    -1.33209242
 H       -0.38870487     1.56544425     0.05335801
 H       -2.86293699    -1.36436588     0.18521093
 H       -1.59195214    -2.57976698     0.03108176
 H       -2.01168791    -1.56133963    -1.35273295
 H       -3.38252919     0.85914207     0.05086312
 H       -2.66943535     2.47052241     0.12476726
 H       -2.47090075     1.35616047     1.48221513
 H        3.11172735     1.46110093    -0.55783783
 H        1.55011234     1.50508880    -1.40285052
 H        2.72284358     0.26207812    -1.80673389
 H        1.77324027    -0.80232708     2.05522278
 H        3.00522969     0.50877751     1.64192120
          24
 2,4-Dimethylhex-2-ene
 C       -1.04220273     0.52788975    -0.53910116
 C       -1.83129481    -0.31889876     0.48597506
 C        0.36053315     0.00993509    -0.82959236
 C       -1.06617193     2.02547267    -0.17325160
 C        1.42957252    -0.09156732    -0.02859342
 C       -2.00653559    -1.78266046     0.07054032
 C        2.73548818    -0.63174504    -0.56237702
 C        1.48694303     0.29552766     1.42887113
 H       -1.59149372     0.43687047    -1.48632157
 H       -1.34270499    -0.27402543     1.46607872
 H       -2.81908721     0.14211254     0.61875670
 H        0.50821936    -0.31878375    -1.85781667
 H       -0.54410808     2.62044682    -0.92891745
 H       -2.09803861     2.38895427    -0.10851205
 H       -0.58553974     2.22198003     0.78965911
 H       -1.03759211    -2.27810946    -0.04482566
 H       -2.58407846    -2.33924621     0.81556541
 H       -2.53581826    -1.86093949    -0.88629185
 H        3.54136006     0.10665356    -0.45451955
 H        3.05546936    -1.51959134    -0.00072195
 H        2.66399128    -0.90503214    -1.61828719
 H        2.26040093     1.05753897     1.59313474
 H        0.54607164     0.68457755     1.81531570
 H        1.77315075    -0.56768404     2.04429804
          26
 2,4-Dimethylhexane
 C       -0.83628212     0.45974958    -0.21182576
 C        0.57886942     0.69477041     0.37918530
 C        1.73742073    -0.02861793    -0.33695441
 C       -1.61796578    -0.60259451     0.58943326
 C       -1.61435089     1.78308040    -0.29496474
 C        1.61495678    -1.55874926    -0.31018879
 C        3.08534262     0.40939954     0.25394793
 C       -2.90478806    -1.09740515    -0.08079999
 H       -0.71729426     0.08309219    -1.23881801
 H        0.58350517     0.41512089     1.44276191
 H        0.80128202     1.76906968     0.35637608
 H        1.71557475     0.28818416    -1.39052822
 H       -1.85457792    -0.18762072     1.57947017
 H       -0.96588741    -1.46325756     0.77504627
 H       -2.60745195     1.65137897    -0.73504496
 H       -1.07727935     2.51554998    -0.90691701
 H       -1.74677803     2.21888010     0.70305198
 H        1.60970583    -1.93474512     0.72031343
 H        2.46153248    -2.02446023    -0.82653639
 H        0.70076429    -1.90786995    -0.79915871
 H        3.21183787     1.49603972     0.20011254
 H        3.92262146    -0.05355136    -0.27940645
 H        3.16343475     0.11800311     1.30855378
 H       -3.63552084    -0.29380573    -0.21475805
 H       -3.38394873    -1.87741586     0.51977035
 H       -2.69592472    -1.52262968    -1.06941663
          23
 2,4-Dimethylpentane
 C       -0.00000002     0.66842008    -0.00000042
 C        1.29597292    -0.13431536    -0.22535221
 C       -1.29597283    -0.13431538     0.22535220
 C        1.65459604    -1.02011662     0.97679066
 C        2.45461712     0.81961534    -0.55211781
 C       -1.65459650    -1.02011649    -0.97679063
 C       -2.45461671     0.81961557     0.55211820
 H       -0.15416266     1.33201285    -0.86356220
 H        0.15416238     1.33201375     0.86356073
 H        1.15249754    -0.78754679    -1.09669413
 H       -1.15249709    -0.78754688     1.09669400
 H        1.78212913    -0.41445707     1.88267312
 H        0.88430531    -1.76911125     1.18398531
 H        2.59448124    -1.55459895     0.80173566
 H        2.64942383     1.50033580     0.28571127
 H        3.37955545     0.26810745    -0.75227075
 H        2.23155341     1.43247757    -1.43211733
 H       -1.78213088    -0.41445670    -1.88267275
 H       -0.88430546    -1.76911052    -1.18398626
 H       -2.59448114    -1.55459957    -0.80173493
 H       -2.64942344     1.50033615    -0.28571077
 H       -3.37955516     0.26810791     0.75227131
 H       -2.23155264     1.43247765     1.43211773
          24
 2,5-Dimethylhex-1-ene
 C       -1.60383891    -0.11980950    -0.31748819
 C       -0.69683923     1.01255194     0.20760157
 C        0.69826961     1.14007304    -0.44656722
 C       -1.19903001    -1.50856361     0.19960683
 C       -3.07058162     0.16879125     0.03744554
 C        1.73245658     0.08581661    -0.11386405
 C        2.10196657    -0.06680492     1.34066016
 C        2.33456176    -0.62997065    -1.06610115
 H       -1.52033802    -0.12880208    -1.41444992
 H       -0.59846100     0.92338678     1.29801219
 H       -1.21122758     1.96652402     0.03549494
 H        1.10891101     2.11338348    -0.13830219
 H        0.57454929     1.19116443    -1.53490474
 H       -1.85993637    -2.28208419    -0.20680930
 H       -1.27863409    -1.55181424     1.29321350
 H       -0.17363615    -1.76333567    -0.07655088
 H       -3.73210515    -0.61860412    -0.33952116
 H       -3.40674984     1.12193776    -0.38481482
 H       -3.20624285     0.22090106     1.12482241
 H        2.92194703    -0.77719208     1.47300682
 H        1.25222696    -0.41868418     1.93721340
 H        2.40770036     0.89563148     1.77103230
 H        2.07898022    -0.51321399    -2.11497166
 H        3.10712525    -1.35655579    -0.83278895
          24
 2,5-Dimethylhex-2-ene
 C       -1.84438144     0.33032990    -0.19355868
 C       -0.65953197     0.26038035     0.79908528
 C       -1.65979213    -0.64452037    -1.36361608
 C       -3.17353258     0.07748808     0.52971415
 C        0.64389271     0.72370234     0.21071872
 C        1.79959508     0.05960521     0.08665311
 C        3.00633425     0.71923459    -0.53577458
 C        2.03595713    -1.35893179     0.54046506
 H       -1.87047565     1.35073517    -0.60334904
 H       -0.58439598    -0.76072658     1.18994051
 H       -0.90267823     0.89938386     1.66110783
 H       -2.47181525    -0.54671173    -2.09196881
 H       -1.65734437    -1.68232210    -1.00739716
 H       -0.71280832    -0.46865101    -1.88217000
 H       -4.02138199     0.15375043    -0.15945926
 H       -3.33270353     0.79785257     1.33949329
 H       -3.19470119    -0.92720676     0.96948277
 H        0.62086225     1.74936753    -0.16206818
 H        3.35643618     0.15762005    -1.41214340
 H        3.84906633     0.74705005     0.16796001
 H        2.79339085     1.74408912    -0.85119518
 H        1.15077364    -1.82810002     0.97233200
 H        2.83676631    -1.39633242     1.29081672
 H        2.37236476    -1.98166148    -0.29875599
          25
 2,6-Dimethylhept-3-yne
 C       -3.47976395    -0.95851273     0.38679727
 C       -2.53940678     0.25904767     0.28456776
 C       -2.95514888     1.18994759    -0.87179712
 C       -1.14408367    -0.16331986     0.14807513
 C       -0.00274859    -0.52999021     0.01929180
 C        1.38715228    -0.94606622    -0.14046896
 C        2.38987158     0.22966997    -0.24975546
 C        3.79236126    -0.30177680    -0.56744736
 C        2.39154055     1.08690774     1.02041282
 H       -4.51403319    -0.62973400     0.53201448
 H       -3.19999924    -1.60201256     1.22501355
 H       -3.43498151    -1.55685475    -0.52858696
 H       -2.63087714     0.82909859     1.22011701
 H       -2.89399205     0.66401629    -1.82972060
 H       -2.30328801     2.06591681    -0.92524559
 H       -3.98577168     1.53283572    -0.73337569
 H        1.47711364    -1.57457536    -1.03649254
 H        1.68143625    -1.58449581     0.70516427
 H        2.06005248     0.85837491    -1.08711665
 H        4.15680987    -0.95250269     0.23678489
 H        4.50814759     0.51909817    -0.67759051
 H        3.80204301    -0.88236600    -1.49619036
 H        1.38895469     1.46153248     1.24413202
 H        3.06283594     1.94519981     0.91369366
 H        2.73332582     0.50308113     1.88405536
          24
 (2E)-3,4,4-trimethylpent-2-ene
 C        0.99765401     0.14588795    -0.00183628
 C       -0.48926293    -0.25205013     0.00200225
 C        1.73832557    -0.60675223    -1.13225537
 C        1.21387023     1.65413859    -0.22016866
 C        1.63744608    -0.22945673     1.35709410
 C       -0.77343432    -1.74069196     0.00418058
 C       -1.47145199     0.65868196    -0.00350083
 C       -2.95807486     0.43307976    -0.00389406
 H       -1.19988125     1.71021637    -0.01770760
 H        2.79508087    -0.31862516    -1.15004389
 H        1.30793036    -0.36736407    -2.11073550
 H        1.69632187    -1.69154982    -1.00166140
 H        2.28664373     1.87178335    -0.25359179
 H        0.78580306     2.25129901     0.59087863
 H        0.77427754     1.99345075    -1.16340544
 H        1.57847870    -1.30227043     1.56196336
 H        1.14150118     0.29786470     2.17831456
 H        2.69788476     0.04682541     1.36720846
 H       -0.64382720    -2.17522660    -0.99468791
 H       -1.79075555    -1.96690924     0.32641845
 H       -0.09523969    -2.28318165     0.67005205
 H       -3.41389231     0.87583866    -0.89924979
 H       -3.42677885     0.92956519     0.85566969
 H       -3.24419111    -0.61990461     0.02126838
          24
 (2E)-3,4-dimethylhex-2-ene
 C        0.83960650     0.42854691    -0.50838755
 C        1.92264738    -0.45637056     0.14947344
 C       -0.54500351     0.23291733     0.09890995
 C        1.27324791     1.90752837    -0.49069928
 C        1.64989299    -1.95934282     0.04273325
 C       -0.69852362     0.58516748     1.55964622
 C       -1.54556148    -0.22094714    -0.66725549
 C       -2.97982141    -0.47486082    -0.29941594
 H       -1.31047448    -0.44058781    -1.70919756
 H        0.77014429     0.12192974    -1.56061050
 H        2.03930933    -0.17355634     1.20368584
 H        2.88412925    -0.22621946    -0.32731805
 H        0.51504839     2.54668607    -0.95404877
 H        2.21085848     2.03885463    -1.04149112
 H        1.44152597     2.26942972     0.52926696
 H        0.70796621    -2.23107114     0.52905428
 H        2.45200881    -2.54074729     0.50855741
 H        1.57681365    -2.27192836    -1.00519200
 H       -0.03642670    -0.02276938     2.18791249
 H       -1.71706455     0.43862325     1.92132756
 H       -0.42997633     1.63133945     1.74728485
 H       -3.24922958    -1.52244318    -0.48609924
 H       -3.65297164     0.13103767    -0.91979486
 H       -3.20726418    -0.25626750     0.74588656
          21
 (2E)-3,4-dimethylpent-2-ene
 C        1.07458078    -0.50230368     0.12953008
 C       -0.31650557     0.10319527    -0.01782200
 C        1.89356313     0.17015062     1.24786391
 C        1.86043813    -0.49381532    -1.19624064
 C       -0.38238850     1.57149839    -0.36467160
 C       -1.39427476    -0.67050989     0.16281525
 C       -2.84810026    -0.30360242     0.07101261
 H        0.93308475    -1.55197050     0.41559996
 H        2.13046019     1.21173002     1.00563938
 H        1.34942093     0.15977063     2.19763329
 H        2.84378726    -0.35436636     1.39535731
 H        2.81133100    -1.02547459    -1.08163019
 H        1.29256058    -0.98150671    -1.99471903
 H        2.09511676     0.52510183    -1.52248553
 H        0.17681913     1.78950381    -1.28207928
 H       -1.40460712     1.92180614    -0.51360942
 H        0.06425563     2.18726066     0.42530693
 H       -1.21665034    -1.71692234     0.41366801
 H       -3.35888957    -0.49841877     1.02299984
 H       -3.35766110    -0.91767175    -0.68282078
 H       -3.01728940     0.74411262    -0.18568305
          24
 (2E)-3,5-dimethylhex-2-ene
 C        1.67796259    -0.07461669    -0.22679046
 C        0.53141264    -0.34795927     0.77700188
 C       -0.86078930    -0.38802782     0.18126721
 C        3.03805014    -0.20939475     0.47122026
 C        1.53549158     1.30100137    -0.89036729
 C       -1.12567620    -1.53723302    -0.76099262
 C       -1.76667759     0.54045881     0.51407261
 C       -3.18899818     0.67660527     0.05131269
 H        1.63270238    -0.83903576    -1.01452653
 H        0.73604540    -1.31085733     1.26868837
 H        0.56962725     0.41697357     1.56306453
 H        3.13916540     0.52812790     1.27682498
 H        3.16468738    -1.20363921     0.91332248
 H        3.86238178    -0.04656850    -0.23135168
 H        1.60664665     2.10103378    -0.14292791
 H        2.32662781     1.46622549    -1.62946860
 H        0.57003034     1.40641187    -1.39351271
 H       -0.87605014    -2.49235875    -0.28098607
 H       -2.16507632    -1.59030436    -1.08848704
 H       -0.50018186    -1.47087775    -1.65970170
 H       -1.45023565     1.31107841     1.21749558
 H       -3.49335167    -0.10382398    -0.64926940
 H       -3.88071961     0.64957549     0.90324428
 H       -3.34645169     1.64438090    -0.44221792
          24
 (2E)-3-ethyl-4-methylpent-2-ene
 C        1.30947339     0.27357561     0.17070095
 C       -0.15557956    -0.04847944    -0.10997072
 C       -0.99543345     1.15076292    -0.50880375
 C        2.01716331    -0.69956782     1.12266720
 C        2.10006456     0.39331889    -1.14982068
 C       -0.65013295    -1.28717208    -0.00220528
 C       -1.58478280     1.88947941     0.70748282
 C       -2.05740430    -1.74552346    -0.26498012
 H        1.32862208     1.26466524     0.64787941
 H       -1.80961350     0.85525119    -1.17752108
 H       -0.37588522     1.85293769    -1.07999354
 H        2.13946123    -1.69068559     0.67262842
 H        1.46286969    -0.81996227     2.05824475
 H        3.01963788    -0.33036681     1.36360885
 H        2.14513287    -0.57798319    -1.65438319
 H        3.12632159     0.72750697    -0.96161383
 H        1.63911869     1.10585596    -1.84070757
 H        0.02037925    -2.08254750     0.31683873
 H       -2.26918865     1.24083879     1.26300644
 H       -2.13742956     2.78212540     0.39591607
 H       -0.79812732     2.20881133     1.39932340
 H       -2.71901620    -0.94131551    -0.59369504
 H       -2.49779065    -2.18782864     0.63812697
 H       -2.07646121    -2.53089358    -1.03176043
          24
 (2E)-3-ethylhex-2-ene
 C        0.98645356    -0.05370231    -0.59676285
 C       -0.43561151    -0.13953461    -0.08019487
 C        2.05174995    -0.27435478     0.49572607
 C       -0.94909958     1.08966900     0.64299581
 C       -1.16093656    -1.24632291    -0.28161127
 C        3.48219851    -0.13791861    -0.03458819
 C       -1.51595557     2.15002754    -0.32010064
 C       -2.56754549    -1.53001509     0.16255815
 H        1.15721763     0.93036736    -1.05680898
 H        1.13818908    -0.79559019    -1.38990118
 H        1.89683626     0.43930029     1.31453671
 H        1.90754302    -1.27141237     0.92956239
 H       -1.71927998     0.82017532     1.37212983
 H       -0.13107946     1.53917132     1.21960236
 H       -0.69189732    -2.05726990    -0.84020652
 H        3.65983930     0.86348092    -0.44294424
 H        4.21948272    -0.31063483     0.75602861
 H        3.67787636    -0.85938528    -0.83598742
 H       -2.38148989     1.75874465    -0.86370665
 H       -1.83114384     3.04636450     0.22429964
 H       -0.77055300     2.45517075    -1.06185431
 H       -3.01197266    -0.70896077     0.72956680
 H       -3.21737914    -1.72605197    -0.70024061
 H       -2.60736726    -2.43090138     0.78854047
          24
 (2E)-3-methylhept-2-ene
 C        1.45516702     1.65945022    -0.08613452
 C        1.20571230     0.20742927     0.24145684
 C        2.10108473    -0.77283262     0.07028604
 C        3.49698528    -0.68745975    -0.47700358
 C       -0.16590126    -0.10423876     0.80452385
 C       -1.31789966     0.05233175    -0.20732482
 C       -2.68760809    -0.29318614     0.38836696
 C       -3.83520448    -0.14200086    -0.61489678
 H        1.25938615     2.28954420     0.79126654
 H        0.78197256     2.01297669    -0.87668653
 H        2.47730089     1.85409104    -0.41461182
 H        1.79548540    -1.77874518     0.36000745
 H        3.79172870     0.32675063    -0.75461009
 H        3.60494426    -1.31913984    -1.36836635
 H        4.22667037    -1.05918272     0.25397470
 H       -0.36668407     0.55443716     1.66307710
 H       -0.17494049    -1.13014539     1.19148622
 H       -1.12054828    -0.59217259    -1.07430074
 H       -1.34394349     1.08078788    -0.58998533
 H       -2.87513596     0.34831437     1.25993694
 H       -2.66709524    -1.32289238     0.76974074
 H       -3.69115361    -0.79599473    -1.48230567
 H       -3.90348200     0.88678468    -0.98629838
 H       -4.79900986    -0.39683680    -0.16249269
          21
 (2E)-3-methylhex-2-ene
 C       -0.86079352     0.36932634     0.97533151
 C       -2.10481525     0.21529871     0.07302637
 C        0.46368302     0.38274621     0.23860311
 C       -2.15488337    -1.11925160    -0.67643786
 C        0.68915246     1.57633669    -0.65732525
 C        1.34696474    -0.60797707     0.41548748
 C        2.70368856    -0.78185500    -0.20486688
 H        1.06384657    -1.40672803     1.10153370
 H       -0.96368675     1.30594384     1.54255867
 H       -0.85726599    -0.44346774     1.71156683
 H       -2.14739215     1.04362547    -0.64485568
 H       -2.99858705     0.31662038     0.70087074
 H       -1.27842787    -1.24733728    -1.31923665
 H       -3.04904501    -1.18848228    -1.30415558
 H       -2.17237740    -1.96247473     0.02369920
 H       -0.03853047     1.60420731    -1.47763665
 H        1.68509643     1.59449636    -1.10247546
 H        0.55590799     2.50948906    -0.09468240
 H        2.75530208    -1.72110905    -0.77063081
 H        3.48078562    -0.84497442     0.56786097
 H        2.97615214     0.02792782    -0.88496585
          24
 (2E)-4,4-dimethylhex-2-ene
 C       -0.55910581     0.84504592     1.38329523
 C       -0.47683083     0.27851107    -0.04277038
 C        0.93935041    -0.11042887    -0.42110548
 C        2.03990301    -0.05511118     0.32702624
 C        3.40826713    -0.46910077    -0.13432111
 C       -1.34400625    -1.00878519    -0.17277512
 C       -2.84860287    -0.85807895     0.08517892
 C       -0.95179221     1.35305051    -1.04789320
 H        0.09132961     1.71818846     1.49727293
 H       -1.57823883     1.16408823     1.61977174
 H       -0.25988366     0.10093844     2.12906960
 H        1.03528937    -0.48441628    -1.44326683
 H        1.98118964     0.31099357     1.35031054
 H        3.81554405    -1.27071266     0.49510909
 H        3.39335449    -0.82546347    -1.16878150
 H        4.11915658     0.36484887    -0.07265089
 H       -1.19885697    -1.41634641    -1.18197489
 H       -0.93524375    -1.75896991     0.51571425
 H       -3.05901461    -0.50587341     1.09968276
 H       -3.31883964    -0.16136849    -0.61548936
 H       -3.34833173    -1.82507406    -0.03322793
 H       -0.30300204     2.23361116    -1.00335879
 H       -0.92692667     0.97202874    -2.07508069
 H       -1.97440113     1.67997558    -0.83489952
          21
 (2E)-4,4-dimethylpent-2-ene
 C        0.90041972     0.01506232    -0.00000000
 C        1.06731356    -1.51213875    -0.00000005
 C        1.58051619     0.60330702     1.25701245
 C        1.58051631     0.60330711    -1.25701235
 C       -0.55285632     0.44382215    -0.00000004
 C       -1.63897092    -0.32699176    -0.00000002
 C       -3.05112224     0.18491654    -0.00000000
 H       -0.69379153     1.52732768    -0.00000008
 H       -1.53231340    -1.41027694     0.00000001
 H        0.61110889    -1.96533348     0.88615932
 H        2.12988947    -1.77751305    -0.00000007
 H        0.61110887    -1.96533343    -0.88615943
 H        1.47893313     1.69371426     1.28737629
 H        2.65056388     0.36639585     1.26717590
 H        1.13262664     0.19960283     2.17072957
 H        1.47893324     1.69371435    -1.28737612
 H        1.13262687     0.19960299    -2.17072955
 H        2.65056401     0.36639596    -1.26717570
 H       -3.60408651    -0.17067588     0.87885949
 H       -3.60408660    -0.17067604    -0.87885937
 H       -3.08251786     1.27869146    -0.00000010
          24
 (2E)-4,5-dimethylhex-2-ene
 C       -0.68430415     2.03449562    -0.05677056
 C       -0.35352137     0.55688954     0.23816678
 C        1.01921449     0.24214578    -0.30095014
 C        2.09229501    -0.07046414     0.42370481
 C        3.46092306    -0.34871621    -0.12706429
 C       -1.42197006    -0.41779206    -0.33209185
 C       -2.84439776    -0.07782339     0.13929428
 C       -1.09225758    -1.87633087     0.01909276
 H        0.11566948     2.68419169     0.31032980
 H       -1.61678343     2.34878751     0.41957271
 H       -0.78260997     2.20631791    -1.13559044
 H       -0.33127393     0.42340744     1.32970033
 H        1.11995850     0.30794159    -1.38721765
 H        1.99263734    -0.13310621     1.50821469
 H        3.80377940    -1.35514329     0.14493232
 H        4.20319709     0.35156365     0.27698042
 H        3.47875088    -0.26808296    -1.21813746
 H       -1.39775199    -0.31876038    -1.42818998
 H       -2.90546320    -0.08110359     1.23474273
 H       -3.55825810    -0.82128682    -0.23097825
 H       -3.17977199     0.90135491    -0.21213573
 H       -0.09586993    -2.16158979    -0.32755508
 H       -1.82048223    -2.55982383    -0.43009975
 H       -1.12110070    -2.02956580     1.10516499
          16
 (2E,4E)-hexa-2,4-diene
 C       -0.66710495    -0.28639295    -0.00000001
 C        0.66710496     0.28639299    -0.00000001
 C       -1.80272433     0.42483051    -0.00000000
 C        1.80272432    -0.42483050    -0.00000000
 C       -3.18443669    -0.15392926     0.00000001
 C        3.18443670     0.15392922     0.00000001
 H       -0.72612921    -1.37551465    -0.00000001
 H        0.72612923     1.37551469    -0.00000001
 H       -1.73614331     1.51315139     0.00000001
 H        1.73614325    -1.51315137     0.00000000
 H       -3.16217464    -1.24779561    -0.00000007
 H       -3.75518486     0.17441850     0.87854092
 H       -3.75518493     0.17441862    -0.87854082
 H        3.16217469     1.24779557     0.00000003
 H        3.75518489    -0.17441864     0.87854087
 H        3.75518489    -0.17441861    -0.87854087
          24
 (2E)-4-ethylhex-2-ene
 C       -0.74171262     0.00000050    -0.16563965
 C       -1.50246729     1.26864901     0.28256191
 C       -1.50246936    -1.26864664     0.28256218
 C        0.66954022    -0.00000069     0.36119857
 C       -0.92816161     2.57295333    -0.27787036
 C       -0.92816640    -2.57295197    -0.27787053
 C        1.78385541    -0.00000121    -0.36963582
 C        3.18153835    -0.00000236     0.17846059
 H       -0.69994924     0.00000037    -1.26494750
 H       -2.55207246     1.17150595    -0.02325544
 H       -1.50857591     1.30922027     1.38066887
 H       -1.50857750    -1.30921798     1.38066913
 H       -2.55207452    -1.17150167    -0.02325461
 H        0.75735909    -0.00000114     1.45092275
 H       -0.95612503     2.57609494    -1.37361707
 H       -1.50062142     3.43811632     0.07163944
 H        0.11422067     2.71115900     0.02431249
 H        0.11421570    -2.71115988     0.02431192
 H       -1.50062782    -3.43811389     0.07163929
 H       -0.95613021    -2.57609331    -1.37361723
 H        1.69748941    -0.00000074    -1.45693156
 H        3.18392650    -0.00000284     1.27263000
 H        3.74352031    -0.87879474    -0.16254523
 H        3.74352145     0.87878960    -0.16254446
          24
 (2E)-4-methhylhept-2-ene
 C        0.16653784    -2.04303340    -0.13341373
 C       -0.05356448    -0.56373639     0.23739996
 C       -1.37566305    -0.08294137    -0.30281066
 C       -2.39545613     0.36879230     0.42485877
 C       -3.70816885     0.84831678    -0.12327938
 C        1.09094544     0.34431742    -0.26868323
 C        2.46902287     0.05760892     0.34167970
 C        3.53680621     1.05477206    -0.12091070
 H        1.09262216    -2.43678420     0.29574731
 H        0.22253072    -2.16712576    -1.22169534
 H       -0.66119232    -2.65974619     0.22948900
 H       -0.08580425    -0.48548787     1.33324236
 H       -1.47861872    -0.11806883    -1.38999359
 H       -2.29111513     0.40166183     1.51034759
 H       -3.73448612     0.78427393    -1.21525961
 H       -3.90224444     1.89065324     0.16037407
 H       -4.54508161     0.25825459     0.27168378
 H        0.82016522     1.38680819    -0.05694052
 H        1.15363191     0.26459545    -1.36390226
 H        2.79151055    -0.95824874     0.08474445
 H        2.39191872     0.08601237     1.43707070
 H        3.26725277     2.08031081     0.15546201
 H        3.65702708     1.02839032    -1.20987483
 H        4.51123596     0.83386234     0.32652896
          21
 (2E)-4-methylhex-2-ene
 C       -0.53632209     0.28604180    -0.22586677
 C       -1.47228762    -0.78598040     0.37929206
 C       -1.03471007     1.71728126     0.05105614
 C        0.86459165     0.11059596     0.30030590
 C       -2.89006217    -0.80159670    -0.20314587
 C        1.93835863    -0.18581643    -0.42956940
 C        3.33032816    -0.36101285     0.10451463
 H        0.98033078     0.24294904     1.37871036
 H        1.82076077    -0.31594603    -1.50635742
 H       -0.51263669     0.13521333    -1.31440357
 H       -1.52254844    -0.64057305     1.46741231
 H       -1.00985654    -1.76828487     0.22545768
 H       -0.35526551     2.45504553    -0.38613829
 H       -1.08623956     1.90963647     1.12962578
 H       -2.03119809     1.88878614    -0.36679568
 H       -3.43424334     0.12303824     0.01195402
 H       -3.47276968    -1.62856169     0.21532995
 H       -2.86853564    -0.92923355    -1.29159172
 H        4.02730377     0.35014676    -0.35707732
 H        3.71890501    -1.36357263    -0.11563148
 H        3.36587176    -0.21470534     1.18828232
          24
 (2E)-5,5-dimethylhex-2-ene
 C       -1.35643539    -0.00297569     0.05084024
 C       -0.15385598    -0.26808984    -0.90208291
 C       -2.61429821    -0.61852934    -0.58817365
 C       -1.10445813    -0.66291418     1.41750692
 C       -1.57834132     1.50896766     0.23937177
 C        1.16864051     0.29770091    -0.46562664
 C        2.24489462    -0.42273360    -0.15000670
 C        3.57193837     0.13787225     0.27088130
 H       -0.05331070    -1.35228038    -1.03967217
 H       -0.41305833     0.14751568    -1.88727079
 H       -3.49163746    -0.47307312     0.05196655
 H       -2.83060299    -0.16029568    -1.55999438
 H       -2.49175409    -1.69599723    -0.74640484
 H       -1.94668802    -0.48857157     2.09635393
 H       -0.97840888    -1.74690627     1.31455655
 H       -0.20011617    -0.26701334     1.88910912
 H       -2.47057459     1.69515596     0.84738894
 H       -0.73186476     1.98367444     0.74521140
 H       -1.72173747     2.01291028    -0.72356489
 H        1.24178102     1.38478547    -0.42156372
 H        2.18090610    -1.51057749    -0.20133585
 H        3.55515177     1.23155629     0.29980527
 H        3.86041593    -0.22401880     1.26600588
 H        4.37108786    -0.17130471    -0.41498206
          24
 (2E)-5-methylhept-2-ene
 C        0.86160483     1.47365464     0.24317862
 C        1.02256991     0.01698464    -0.21307856
 C       -0.16275820    -0.85209077     0.27183253
 C       -1.48715771    -0.47050210    -0.32631642
 C       -2.56755778    -0.08898566     0.35405140
 C       -3.89026753     0.27868165    -0.25271581
 C        2.35635568    -0.59787909     0.25020047
 C        3.60892969     0.07863520    -0.31803101
 H       -0.11266344     1.87143316    -0.05472582
 H        1.63314327     2.12206622    -0.18173046
 H        0.92861513     1.54600976     1.33619027
 H        1.01353306     0.00117142    -1.31397766
 H       -0.22311036    -0.80674274     1.36747723
 H        0.05667719    -1.89906627     0.01547323
 H       -1.54525368    -0.51972859    -1.41574375
 H       -2.51064445    -0.03934759     1.44225005
 H       -3.86465255     0.20836212    -1.34434885
 H       -4.18185644     1.30218998     0.01523455
 H       -4.69178451    -0.37722290     0.11063517
 H        2.36815256    -1.65856832    -0.03297674
 H        2.39546076    -0.57748645     1.34855506
 H        3.70455301     1.11521599     0.01915524
 H        3.59060612     0.08630425    -1.41403792
 H        4.51451803    -0.45162901    -0.00603392
          21
 (2E)-5-methylhex-2-ene
 C        1.53111783     0.04731199    -0.34421285
 C        0.38738689    -0.83254369     0.21236170
 C        1.38147109     1.51124203     0.08925757
 C        2.89696392    -0.51336672     0.07294474
 C       -0.97132943    -0.47944592    -0.32287329
 C       -2.01970801    -0.09932731     0.40651292
 C       -3.37668682     0.24241955    -0.13627656
 H       -1.08510973    -0.54826227    -1.40681609
 H       -1.90685016    -0.03030111     1.48928294
 H        1.47096479     0.00992912    -1.44192427
 H        0.38316557    -0.77058642     1.30890936
 H        0.61153401    -1.87971859    -0.03917380
 H        2.16275076     2.13667235    -0.35548099
 H        1.46346438     1.60268901     1.17955931
 H        0.40942929     1.91748156    -0.20470244
 H        3.71504941     0.08731033    -0.33871896
 H        3.02989156    -1.54429393    -0.27272848
 H        3.00294343    -0.51220369     1.16468631
 H       -3.66609251     1.26739103     0.12846989
 H       -4.15011645    -0.41552842     0.28031960
 H       -3.40753216     0.15240850    -1.22633083
          24
 (2E)-6-methylhept-2-ene
 C        2.72934271     1.23302263    -0.16204273
 C        2.14284372    -0.10013765     0.32495677
 C        0.73315185    -0.36554031    -0.23594218
 C       -0.35158023     0.62372202     0.23252554
 C       -1.70979380     0.29580743    -0.32100303
 C       -2.78308953    -0.02198702     0.40104477
 C       -4.13552094    -0.35824146    -0.15636146
 C        3.08467686    -1.26051319    -0.02750553
 H        2.11851247     2.08892554     0.13966746
 H        3.73521885     1.38861462     0.24251273
 H        2.80712256     1.24683331    -1.25629894
 H        2.06209996    -0.05399485     1.42123033
 H        0.77815976    -0.36201887    -1.33487427
 H        0.42130854    -1.37802895     0.05055198
 H       -0.39185842     0.63090105     1.32927475
 H       -0.07240806     1.64022192    -0.07675475
 H       -1.79580384     0.31406474    -1.40923902
 H       -2.69593903    -0.04207843     1.48831136
 H       -4.14048966    -0.31685009    -1.24976860
 H       -4.45342350    -1.36408787     0.14666724
 H       -4.90309207     0.33404454     0.21270703
 H        4.08273860    -1.10544196     0.39623209
 H        2.70266482    -2.21450996     0.35128544
 H        3.19778753    -1.35588303    -1.11438025
          21
   (2E)-hept-2-ene
 C       -1.10111679    -0.66673813    -0.32406412
 C       -2.53171716    -0.62162989     0.23539756
 C       -0.14596580     0.37762690     0.28648761
 C       -3.31250915     0.64904834    -0.12071509
 C        1.24189013     0.29748286    -0.28374404
 C        2.34688223     0.02018008     0.40651172
 C        3.73010431    -0.06962271    -0.16921527
 H        1.32423439     0.47183453    -1.35839436
 H        2.26370038    -0.15610285     1.47989404
 H       -0.67789325    -1.66405659    -0.15256219
 H       -1.13324839    -0.53305299    -1.41454349
 H       -2.49636932    -0.73610727     1.32725364
 H       -3.08088873    -1.49311154    -0.14229260
 H       -0.10699656     0.24413918     1.37522539
 H       -0.55219613     1.38321396     0.10967918
 H       -2.85046134     1.54657322     0.30252376
 H       -4.33799695     0.59977141     0.25934808
 H       -3.36714872     0.78565572    -1.20698572
 H        4.17046815    -1.06017209     0.00257775
 H        4.40630816     0.65617129     0.30047803
 H        3.72889109     0.11780182    -1.24724358
          24
    (2E)-oct-2-ene
 C       -1.81018582    -0.71310308     0.13774292
 C       -0.67758340    -1.58346552    -0.44401932
 C       -1.86464409     0.72363394    -0.40230398
 C        0.66062480    -1.55471295     0.33123275
 C       -2.99290843     1.55070569     0.22142779
 C        1.33258450    -0.21281727     0.43085647
 C        2.46876808     0.12111869    -0.18064783
 C        3.14693008     1.45650826    -0.08502233
 H        0.84574158     0.52925500     1.06416140
 H        2.96577877    -0.62312019    -0.80480317
 H       -2.77444898    -1.19138721    -0.07859844
 H       -1.73158914    -0.69231727     1.23421576
 H       -0.49455951    -1.29475763    -1.48711294
 H       -1.00898044    -2.62871636    -0.47008978
 H       -1.99805821     0.68498576    -1.49169153
 H       -0.90477201     1.22521775    -0.23708364
 H        1.34896981    -2.26390407    -0.14441401
 H        0.47176170    -1.93788501     1.34479905
 H       -3.96948097     1.08527128     0.04482480
 H       -3.02645047     2.56247274    -0.19539069
 H       -2.86458542     1.64207999     1.30611070
 H        3.24969780     1.92337989    -1.07298211
 H        4.16258087     1.36050600     0.31974532
 H        2.58994007     2.14472916     0.55797560
          24
  2-Ethyl-3,3-dimethylbut-1-ene
 C        0.85447382    -0.23233285    -0.00745869
 C       -0.35053014     0.72174383    -0.12963686
 C        0.79370404    -1.34908578    -1.07187675
 C        0.87041578    -0.87541643     1.40135403
 C        2.18889857     0.51929071    -0.19756031
 C       -1.69636500     0.18801953    -0.59778224
 C       -0.25563489     2.02088071     0.16726807
 C       -2.43446232    -0.74324509     0.38223794
 H        1.67412791    -1.99441410    -0.98405534
 H       -0.08861503    -1.98517389    -0.96030074
 H        0.78602322    -0.93468613    -2.08585646
 H        1.73893259    -1.53625592     1.50630887
 H        0.93327967    -0.10453653     2.17541275
 H       -0.02492217    -1.47094594     1.59477471
 H        2.21283234     1.05444734    -1.15178657
 H        2.37270870     1.24251611     0.60176006
 H        3.02127970    -0.19263214    -0.18438856
 H       -2.34151104     1.04973451    -0.79855618
 H       -1.58115392    -0.33172595    -1.55652378
 H        0.66367539     2.48960963     0.49718820
 H       -1.11857749     2.67587610     0.09162441
 H       -2.53014535    -0.27693311     1.36792023
 H       -3.44188274    -0.95797649     0.01053122
 H       -1.92480033    -1.70186524     0.51242120
          24
 2-Ethylnaphthalene
 C        1.73153444    -0.05427424    -0.31943009
 C       -0.64257837    -0.59559824    -0.10216033
 C       -0.96026212     0.79530834    -0.00328275
 C        3.17792920    -0.47255942    -0.45748774
 C        0.71393133    -0.98024739    -0.26067922
 C        1.39965485     1.32455454    -0.22248877
 C        0.09991098     1.73611354    -0.06984527
 C       -1.69767624    -1.54224270    -0.04047483
 C       -2.31573497     1.18163840     0.15260932
 C        3.95341322    -0.38705345     0.86952405
 C       -3.00168915    -1.13630027     0.11249258
 C       -3.31472428     0.23960502     0.20998997
 H        3.22579172    -1.49794847    -0.84030167
 H        3.67234513     0.16320301    -1.20281626
 H        0.94374818    -2.04052706    -0.33872511
 H        2.19660455     2.06156388    -0.27685961
 H       -0.13637542     2.79457270    -0.00242183
 H       -1.45510017    -2.59861187    -0.11611602
 H       -2.55096143     2.23982294     0.22634246
 H        4.99841377    -0.68287258     0.73176661
 H        3.50816521    -1.04404334     1.62330075
 H        3.94043132     0.63197851     1.26941254
 H       -3.79878708    -1.87170002     0.15881464
 H       -4.34861441     0.54738942     0.33016558
          21
 2-Ethylpent-1-ene
 C        0.76330113     0.79942367     0.81364171
 C        1.67663263    -0.42257071     0.57907594
 C       -0.58769788     0.73997954     0.13382617
 C       -1.55913794    -0.33705561     0.59123221
 C        2.13568833    -0.57245144    -0.87439394
 C       -1.61864434    -1.56460712    -0.33693027
 C       -0.93155454     1.61647980    -0.81182858
 H        0.60133335     0.90274789     1.89624705
 H        1.29125202     1.70419008     0.48898968
 H        1.16336278    -1.33556199     0.90522811
 H        2.55419902    -0.32347460     1.22967255
 H       -2.56435818     0.09471355     0.65806567
 H       -1.29587093    -0.66420891     1.60450008
 H        1.28412464    -0.67164756    -1.55443094
 H        2.77424302    -1.45268609    -0.99987415
 H        2.70954013     0.30437614    -1.19549292
 H       -1.91917799    -1.26989572    -1.34698633
 H       -2.34451731    -2.29602621     0.03400026
 H       -0.64860992    -2.06458047    -0.41289905
 H       -0.24713950     2.38629609    -1.15498920
 H       -1.91274912     1.59954533    -1.27868777
          16
 2-Methyl-2,3-pentadiene
 C       -0.97474155    -0.00000001    -0.03132544
 C       -1.75766570     1.28597267     0.12675164
 C       -1.75766600    -1.28597251     0.12675172
 C        0.30630104    -0.00000016    -0.29289330
 C        1.58512677    -0.00000007    -0.55346430
 C        2.68260747     0.00000001     0.48420506
 H       -2.22334730     1.33767992     1.11942820
 H       -2.57200108     1.33678850    -0.60757596
 H       -1.12172401     2.16388699    -0.00229505
 H       -2.22334765    -1.33767958     1.11942826
 H       -1.12172451    -2.16388698    -0.00229489
 H       -2.57200136    -1.33678820    -0.60757591
 H        1.90927560    -0.00000009    -1.59571708
 H        3.32688351     0.88087023     0.37349888
 H        3.32688346    -0.88087028     0.37349912
 H        2.27138681     0.00000016     1.49625008
          27
 (2-Methyl-2-propanyl)cyclopentane
 C       -0.08801118    -0.00000014    -0.80373043
 C        1.20619128     0.00000007     0.07303548
 C       -1.04660944     1.20607472    -0.61567811
 C       -1.04660897    -1.20607523    -0.61567678
 C       -2.12582944     0.77651044     0.40715291
 C       -2.12583128    -0.77650960     0.40715162
 C        2.05259546     1.24347969    -0.27166619
 C        2.05259730    -1.24347740    -0.27166961
 C        0.91993669    -0.00000242     1.58652136
 H        0.27773106    -0.00000049    -1.83823115
 H       -1.52370218     1.41691296    -1.57960973
 H       -0.53712840     2.12621448    -0.31939337
 H       -0.53712753    -2.12621375    -0.31938885
 H       -1.52369984    -1.41691651    -1.57960862
 H       -3.10504703     1.18612451     0.14220273
 H       -1.89305504     1.15866158     1.40536902
 H       -3.10504899    -1.18612065     0.14219718
 H       -1.89306169    -1.15866298     1.40536797
 H        2.26923462     1.28988842    -1.34502305
 H        3.01060806     1.21404963     0.25927956
 H        1.55420007     2.17590764     0.00917140
 H        1.55420270    -2.17590687     0.00916437
 H        3.01060939    -1.21404802     0.25927710
 H        2.26923748    -1.28988224    -1.34502643
 H        0.35625053    -0.88607428     1.89429711
 H        0.35625038     0.88606826     1.89430015
 H        1.85958892    -0.00000328     2.15062340
          24
 2-Methyl-3-methylenehexane
 C        2.26221550     0.53071160     1.13094440
 C        1.62391186     0.15840207    -0.22222478
 C        1.26173705     1.42592242    -1.01678679
 C        0.44594600    -0.78545706    -0.03398649
 C       -0.82129529    -0.25363043     0.61516065
 C       -1.93838326     0.08480390    -0.39336602
 C       -3.20586429     0.61120280     0.28622466
 C        0.52665389    -2.06032965    -0.41920098
 H        3.14997361     1.15394907     0.97768243
 H        2.56387703    -0.36468761     1.68250741
 H        1.56919576     1.09739930     1.76242497
 H        2.38016012    -0.38894661    -0.79877376
 H        0.52532570     2.03849226    -0.48521355
 H        0.84894312     1.17654504    -1.99910116
 H        2.15139352     2.04601491    -1.17106490
 H       -0.60054253     0.64051032     1.21056318
 H       -1.20818215    -1.00039227     1.31926261
 H       -2.17161596    -0.81598305    -0.97329625
 H       -1.57264352     0.82410375    -1.11517665
 H       -3.98799752     0.83328801    -0.44681041
 H       -3.00379941     1.53136749     0.84626399
 H       -3.60996921    -0.12209369     0.99343920
 H       -0.29063684    -2.75897173    -0.26133134
 H        1.41190407    -2.45698812    -0.90751460
          24
 2-Methyl-4-methlenehexane
 C       -2.59572976    -1.04669034    -0.45984934
 C       -1.43130560    -0.32058860     0.22736904
 C       -1.91808770     0.95164872     0.93276719
 C       -0.31285635    -0.01546750    -0.79845187
 C        0.95001253     0.58317053    -0.21614780
 C        1.76688750    -0.27156610     0.73135810
 C        2.38769959    -1.51437001     0.06821592
 C        1.34287867     1.81793495    -0.53627340
 H       -3.38680232    -1.29291688     0.25639204
 H       -2.26557820    -1.97938954    -0.92999597
 H       -3.04040426    -0.41906179    -1.24171818
 H       -1.02127829    -0.99743742     0.98952959
 H       -2.36708878     1.64606647     0.21177339
 H       -1.09669125     1.47775016     1.42739660
 H       -2.67799591     0.71802314     1.68595007
 H       -0.71387429     0.66577640    -1.55933995
 H       -0.06742354    -0.95007432    -1.32131123
 H        1.14140666    -0.59819072     1.57286216
 H        2.56541742     0.34202259     1.16204731
 H        2.99928699    -2.06920800     0.78668150
 H        3.02738549    -1.22827022    -0.77281811
 H        1.62318479    -2.19942292    -0.31106553
 H        2.24854810     2.25445090    -0.12504825
 H        0.77558770     2.43818335    -1.22394530
          15
 2-Methylbut-1-ene
 C       -0.83880566    -0.39393165     0.56902792
 C        0.56501859    -0.09503501     0.09026598
 C       -1.93992368     0.07731794    -0.39811583
 C        0.95925240     1.35899741     0.01263985
 C        1.41332881    -1.07020294    -0.23832648
 H       -0.94118418    -1.47211602     0.73245607
 H       -0.99802655     0.08818515     1.54426130
 H       -2.93014434    -0.18642008    -0.01348924
 H       -1.82144776    -0.39118789    -1.38038841
 H       -1.91998403     1.16230050    -0.53982031
 H        1.99794532     1.47693006    -0.30625838
 H        0.84222726     1.84880586     0.98814155
 H        0.32602211     1.91328514    -0.69048357
 H        1.13154759    -2.11699167    -0.17400507
 H        2.42141048    -0.85999367    -0.58300244
          15
 2-Methylbut-2-ene
 C        0.44978004    -0.03206162     0.00000002
 C       -0.73609596    -0.65145678     0.00000003
 C        0.64408427     1.46310261     0.00000000
 C        1.73442534    -0.82430111    -0.00000002
 C       -2.10983645    -0.04508893    -0.00000002
 H       -0.72625801    -1.74168477     0.00000006
 H        1.22302925     1.77798211    -0.87821492
 H        1.22303074     1.77798191     0.87821401
 H       -0.29319459     2.02172648     0.00000087
 H        1.54890978    -1.90169328    -0.00000037
 H        2.34807218    -0.58381248     0.87852147
 H        2.34807244    -0.58381196    -0.87852118
 H       -2.68113715    -0.37217905     0.87843341
 H       -2.68113752    -0.37218018    -0.87843279
 H       -2.09931864     1.04696856    -0.00000074
          35
  2-Methyldecane
 C        1.50000542     0.23270588     0.23095597
 C        0.20994775    -0.49629074    -0.16487999
 C        2.76829495    -0.54989473    -0.13241133
 C       -1.06449343     0.27592594     0.19538757
 C        4.09151584     0.09238711     0.32486568
 C       -2.35381261    -0.45256971    -0.20140396
 C       -3.62846688     0.31812699     0.16038889
 C        4.36154707     1.43742063    -0.36557487
 C        5.26437702    -0.87177356     0.09608324
 C       -4.91801779    -0.40940602    -0.23726235
 C       -6.18631491     0.36800427     0.12802986
 H        1.49018087     0.42406671     1.31354881
 H        1.51309811     1.21834053    -0.25143581
 H        0.22165287    -0.69291358    -1.24627119
 H        0.18647338    -1.48242273     0.32006596
 H        2.69775336    -1.55362099     0.30920765
 H        2.80339071    -0.70258277    -1.22135596
 H       -1.07649213     0.47215273     1.27684331
 H       -1.04115692     1.26214122    -0.28941354
 H        4.01484023     0.27743429     1.40673862
 H       -2.34223268    -0.64753263    -1.28310911
 H       -2.37661733    -1.43939832     0.28222475
 H       -3.64131606     0.51262232     1.24227177
 H       -3.60626171     1.30547222    -0.32246938
 H        4.42264497     1.31031322    -1.45363637
 H        3.57779300     2.17211265    -0.15926097
 H        5.31179907     1.86594176    -0.02929307
 H        5.38361097    -1.09624363    -0.97100021
 H        6.20772634    -0.44264207     0.45067610
 H        5.10933965    -1.82145989     0.61936629
 H       -4.90520702    -0.60285497    -1.31829165
 H       -4.94039841    -1.39547609     0.24582384
 H       -6.20833384     1.34485989    -0.36827992
 H       -7.08937654    -0.17564402    -0.16768217
 H       -6.24374386     0.54653993     1.20777431
          24
 2-Methylhept-1-ene
 C        0.30552209     0.87141503    -0.33370022
 C        1.74043994     1.12294266     0.18115102
 C       -0.56968111     0.02258802     0.61411222
 C        2.80922814     0.13677692    -0.32147429
 C       -1.95430758    -0.26511822     0.07692329
 C        2.62023981    -1.32338653     0.10483937
 C       -2.88343487     0.91326585    -0.08079529
 C       -2.33792635    -1.50411150    -0.23462187
 H       -0.18897608     1.83638288    -0.49179629
 H        0.34407616     0.38793170    -1.31873789
 H        1.73712480     1.13030164     1.28006865
 H        2.05359756     2.12918362    -0.12233133
 H       -0.65596056     0.56166135     1.56942294
 H       -0.06703698    -0.92318136     0.83625952
 H        3.78873548     0.48431121     0.03107343
 H        2.84844248     0.18897738    -1.41791068
 H        2.55850653    -1.41526272     1.19530272
 H        3.46054132    -1.93908381    -0.23255337
 H        1.70887072    -1.75703313    -0.31860601
 H       -3.87176707     0.60087937    -0.42755578
 H       -2.49146961     1.64547559    -0.79682639
 H       -3.00644593     1.44521509     0.87159476
 H       -1.67407945    -2.35482094    -0.11243797
 H       -3.33028497    -1.71579409    -0.62157730
          24
 2-Methylhept-2-ene
 C       -1.68806585     0.87606261    -0.25439979
 C       -0.26911550     1.37497620     0.09029310
 C       -2.00537243    -0.51795400     0.29812887
 C        0.81498909     0.58524396    -0.59081553
 C       -3.40972877    -1.00372248    -0.07241117
 C        1.83095631    -0.09816680    -0.04998800
 C        2.82437344    -0.82512646    -0.92366361
 C        2.10607583    -0.21452391     1.42821745
 H       -2.42148181     1.59589167     0.13235213
 H       -1.81259367     0.87117767    -1.34645203
 H       -0.14066281     1.37447354     1.17789263
 H       -0.19011920     2.42529518    -0.22568075
 H       -1.89861550    -0.50357834     1.39145562
 H       -1.25719283    -1.23048636    -0.06974420
 H        0.74078097     0.58275769    -1.67994005
 H       -4.17958649    -0.32369031     0.31003317
 H       -3.61137872    -1.99834027     0.33836825
 H       -3.53399711    -1.06193971    -1.15978502
 H        2.84903520    -1.89737195    -0.68768202
 H        3.84384020    -0.45099563    -0.75949141
 H        2.58966757    -0.71581839    -1.98579173
 H        1.36831480     0.29834901     2.04709997
 H        3.09433558     0.19774638     1.67135697
 H        2.12933769    -1.26845750     1.73471404
          26
 2-Methylheptane
 C       -0.89932149    -0.53911662     0.16812561
 C       -2.25435526     0.00852255    -0.31801436
 C        0.32846513     0.27553501    -0.25844958
 C        1.65388141    -0.36915702     0.16498041
 C        2.88857252     0.43694205    -0.25453379
 C       -2.57980556     1.38583864     0.27852685
 C       -3.37929986    -0.98927470    -0.00757326
 C        4.20760515    -0.21555689     0.17072402
 H       -0.78438114    -1.56580830    -0.20628774
 H       -0.92021005    -0.61998961     1.26509912
 H       -2.19547660     0.11918578    -1.41110386
 H        0.31931623     0.39999679    -1.35078399
 H        0.27529708     1.28744212     0.16294671
 H        1.66156113    -0.50166850     1.25625057
 H        1.71939729    -1.38035879    -0.26117502
 H        2.88011077     0.57004497    -1.34469811
 H        2.82430225     1.44629859     0.17356610
 H       -2.62445455     1.33451967     1.37359669
 H       -1.83272718     2.13853146     0.01031502
 H       -3.55202290     1.74580727    -0.07495026
 H       -3.47873970    -1.14213962     1.07410692
 H       -4.34453407    -0.63020386    -0.38060762
 H       -3.18474067    -1.96587540    -0.46384336
 H        4.31589457    -1.21294515    -0.27030243
 H        5.06997350     0.38186194    -0.14220435
 H        4.25933571    -0.33007994     1.25940390
          21
 2-Methylhex-1-ene
 C       -0.91892909     0.83149415     0.37244215
 C        0.50705712     0.67592019     0.94364246
 C       -1.61648287    -0.48196791     0.00133483
 C        1.49991187     0.04061951    -0.01616629
 C       -3.04915720    -0.27023013    -0.49854859
 C        1.82174134    -1.41601499     0.20336679
 C        2.06494427     0.74510009    -0.99772932
 H       -1.53057571     1.36519613     1.11260446
 H       -0.87416466     1.47716425    -0.51416783
 H        0.45868007     0.08505625     1.86732524
 H        0.86834027     1.67045657     1.22955515
 H       -1.62829868    -1.14810967     0.87493353
 H       -1.03538222    -0.99741768    -0.77289577
 H       -3.66761959     0.21511969     0.26500466
 H       -3.52682333    -1.21995007    -0.75980907
 H       -3.06587537     0.36700766    -1.38986929
 H        2.50856515    -1.79966828    -0.55593512
 H        0.91560735    -2.03356514     0.19255069
 H        2.28376609    -1.56496775     1.18821466
 H        1.85196376     1.80113136    -1.13849811
 H        2.76160765     0.29514204    -1.69833982
          21
 2-Methylhex-2-ene
 C       -0.94536329     0.66215767     0.69702770
 C       -2.08520383     0.53885577    -0.33941663
 C        0.17460281    -0.32260044     0.49421834
 C        1.41192749    -0.09051857     0.03833785
 C       -2.81156012    -0.81010222    -0.31642573
 C        2.40642433    -1.21662766    -0.10640880
 C        1.94535472     1.26049233    -0.36732212
 H       -0.56837587     1.68939416     0.68109192
 H       -1.37337523     0.51000363     1.69871468
 H       -1.67403141     0.71671503    -1.34085787
 H       -2.80989659     1.34163414    -0.15322106
 H       -0.07016178    -1.35403451     0.74697765
 H       -2.13845825    -1.63455237    -0.57142338
 H       -3.63775835    -0.82442814    -1.03445769
 H       -3.23013529    -1.01681672     0.67556229
 H        3.30380405    -1.03239019     0.49941046
 H        2.75095089    -1.30983842    -1.14504525
 H        1.98211683    -2.17694592     0.19838146
 H        2.83039259     1.52263773     0.22730716
 H        1.21629602     2.06486731    -0.25822453
 H        2.27341389     1.24589069    -1.41501928
          19
 2-Methylhex-3-yne
 C        1.63039947    -0.00001411    -0.42447888
 C        2.33830799     1.27246473     0.08285684
 C        2.33827055    -1.27249178     0.08291216
 C        0.21374287     0.00001798    -0.05151791
 C       -2.36090708     0.00004434     0.64269670
 C       -3.30007704    -0.00004979    -0.57801059
 C       -0.94652879     0.00004273     0.27626656
 H        1.69013174    -0.00003648    -1.52238527
 H        3.38497295     1.28072626    -0.23917819
 H        2.31521304     1.31490987     1.17640439
 H        1.85085808     2.17283256    -0.30063103
 H        1.85079743    -2.17286246    -0.30054027
 H        2.31517106    -1.31489108     1.17646168
 H        3.38493666    -1.28079525    -0.23911920
 H       -2.57642550     0.87613465     1.26847790
 H       -2.57639651    -0.87596546     1.26860045
 H       -3.12978798     0.88405012    -1.19868492
 H       -4.34628885    -0.00003859    -0.25667702
 H       -3.12976938    -0.88423195    -1.19856260
          23
  2-Methylhexane
 C       -1.64178200     0.03179701    -0.33736124
 C       -0.32551608    -0.55884472     0.20191441
 C        0.94707427     0.19267681    -0.20801683
 C        2.23178104    -0.49487637     0.27068211
 C       -1.92632868     1.43584134     0.21628954
 C       -2.81617766    -0.91062608    -0.03717282
 C        3.50418034     0.25528847    -0.13491227
 H       -1.54683259     0.11256866    -1.43053191
 H       -0.38098172    -0.61019425     1.29949271
 H       -0.24349370    -1.59881491    -0.14347662
 H        0.97553002     0.28897528    -1.30296992
 H        0.92534737     1.21676629     0.18613222
 H        2.20018003    -0.59885602     1.36358227
 H        2.26541782    -1.51723652    -0.12906848
 H       -2.00420376     1.41376763     1.31047423
 H       -1.14122691     2.15040159    -0.04757210
 H       -2.87224239     1.82632515    -0.17419925
 H       -2.95383593    -1.03164080     1.04434527
 H       -3.75411431    -0.52170754    -0.44801704
 H       -2.64930306    -1.90568795    -0.46352249
 H        3.51522241     1.26935276     0.28049861
 H        4.40323871    -0.25905478     0.21958327
 H        3.58002770     0.34541356    -1.22448964
          20
  2-Methylindene
 C       -0.19940108     0.69856700    -0.00000059
 C       -0.22305662    -0.71192682     0.00000565
 C       -1.42574927    -1.39828473     0.00001752
 C        1.20180556    -1.21444210    -0.00003760
 C       -1.38923459     1.42314002    -0.00001385
 C        1.19864644     1.13029589     0.00001612
 C       -2.59938344     0.72638142    -0.00001033
 C       -2.62057195    -0.66875370     0.00001981
 C        2.02154993     0.06270030     0.00001962
 C        3.51622289     0.05778203     0.00000736
 H       -1.44922546    -2.48455421     0.00000938
 H        1.42507549    -1.83797945    -0.87730494
 H        1.42516283    -1.83817085     0.87706772
 H       -1.37923807     2.50908013    -0.00004812
 H        1.51573083     2.16750644     0.00000589
 H       -3.53541561     1.27652296    -0.00003591
 H       -3.57099709    -1.19295673     0.00002418
 H        3.91586294    -0.46438085     0.87920750
 H        3.91892546     1.07444923    -0.00047632
 H        3.91578162    -0.46519617    -0.87873195
          21
 2-Methylnaphthalene
 C        0.27863654     0.62025314    -0.00000702
 C        0.53000740    -0.78725255    -0.00000074
 C       -2.13033640     0.20722743    -0.00001130
 C       -1.06483053     1.07834586    -0.00001590
 C       -0.58092580    -1.67072633    -0.00000543
 C       -1.86512166    -1.18973993    -0.00000951
 C        1.38332459     1.51016813    -0.00000374
 C        1.87129504    -1.24652287     0.00000802
 C       -3.55711106     0.69692228     0.00002351
 C        2.67279103     1.03416697     0.00000357
 C        2.92016762    -0.35817058     0.00000969
 H       -1.24386861     2.15090654    -0.00002367
 H       -0.39630443    -2.74151893    -0.00000548
 H       -2.70213528    -1.88288565    -0.00001293
 H        1.19126736     2.57954545    -0.00000871
 H        2.05575745    -2.31727183     0.00001273
 H       -4.10147294     0.33571499     0.88059468
 H       -3.60510940     1.78900701    -0.00023915
 H       -4.10167962     0.33526763    -0.88023249
 H        3.50853676     1.72688476     0.00000546
 H        3.94293719    -0.72152823     0.00001493
          32
  2-Methylnonane
 C       -0.88968075     0.25064377    -0.23851923
 C       -2.13350083    -0.55871217     0.15006471
 C        0.42255952    -0.43893558     0.15515056
 C       -3.47708656     0.03640654    -0.31140825
 C        1.67315780     0.36103023    -0.22738553
 C        2.98440825    -0.33049041     0.16280804
 C        4.23588346     0.46789745    -0.22021374
 C       -3.77769246     1.39057232     0.34784222
 C       -4.62141732    -0.95303738    -0.04865599
 C        5.54092930    -0.23131372     0.17276169
 H       -0.92342878     1.24304523     0.22872186
 H       -0.89528605     0.42510067    -1.32399756
 H       -2.03780232    -1.56930672    -0.27069638
 H       -2.15738054    -0.68911173     1.24220344
 H        0.42568066    -0.62110384     1.23912394
 H        0.46726944    -1.43059067    -0.31683180
 H       -3.41407727     0.19641594    -1.39814167
 H        1.66870413     0.54550253    -1.31099940
 H        1.63023181     1.35165244     0.24701424
 H        2.99000384    -0.51482056     1.24652913
 H        3.02790406    -1.32143304    -0.31111262
 H        4.23008456     0.65163038    -1.30300221
 H        4.19285966     1.45743703     0.25432346
 H       -3.82575780     1.28945147     1.43928821
 H       -3.01599111     2.14062780     0.11580480
 H       -4.74216007     1.78474507     0.00998737
 H       -4.72604644    -1.15369134     1.02469244
 H       -5.57888052    -0.55875656    -0.40584930
 H       -4.44460014    -1.91110343    -0.54928463
 H        5.62778813    -1.20925709    -0.31415242
 H        6.41571397     0.36154759    -0.11321827
 H        5.59048928    -0.39726764     1.25489764
          29
  2-Methyloctane
 C       -1.53186234    -0.55273255     0.16138471
 C       -0.26427448     0.21981823    -0.22529795
 C       -2.85435038     0.06228188    -0.33369509
 C        1.02591296    -0.49013145     0.20339136
 C        2.29971805     0.27330855    -0.17623383
 C        3.58951437    -0.43805399     0.24904561
 C       -3.13464206     1.43621157     0.29283094
 C       -4.02471793    -0.89578446    -0.06932277
 C        4.85724430     0.33199885    -0.13340887
 H       -1.57509333    -0.65835697     1.25559748
 H       -1.45299196    -1.57423616    -0.23586011
 H       -0.24974896     0.37052183    -1.31424004
 H       -0.28257750     1.22270718     0.21987612
 H       -2.77081700     0.19817636    -1.42233143
 H        1.00852604    -0.64891831     1.29093215
 H        1.05545690    -1.49249321    -0.24672372
 H        2.31683666     0.43470552    -1.26350245
 H        2.27265438     1.27481650     0.27621857
 H        3.57207067    -0.59916536     1.33529927
 H        3.61702951    -1.43801185    -0.20428875
 H       -3.20201502     1.35883984     1.38519883
 H       -2.35274182     2.16424408     0.05784676
 H       -4.08460205     1.84458096    -0.06845129
 H       -4.15088328    -1.07165746     1.00605130
 H       -4.96725880    -0.48780887    -0.45006139
 H       -3.86159409    -1.86773504    -0.54731168
 H        4.87395572     1.32332280     0.33353929
 H        5.76047193    -0.19975999     0.18270221
 H        4.91931998     0.47827977    -1.21773913
          18
 2-Methylpent-1-ene
 C        0.25086643    -0.11062418     1.01416086
 C        1.52767586    -0.55102138     0.26554809
 C       -0.96086132     0.09023521     0.13035576
 C        2.04098083     0.49118847    -0.73223027
 C       -1.51888535    -1.14033298    -0.54105107
 C       -1.51975945     1.29036741    -0.03421444
 H        0.01589905    -0.87235366     1.77132965
 H        0.46003040     0.81882495     1.55687514
 H        1.34378525    -1.50025753    -0.25249011
 H        2.30561026    -0.76072408     1.00965606
 H        1.28767960     0.71964328    -1.49254972
 H        2.94313642     0.13976359    -1.24288045
 H        2.28871330     1.43102269    -0.22556290
 H       -0.78856976    -1.59850907    -1.21893342
 H       -2.41578827    -0.90916280    -1.12126193
 H       -1.77778060    -1.90775722     0.19997811
 H       -1.12470497     2.17521170     0.45567171
 H       -2.39499446     1.43305604    -0.66109690
          18
 2-Methylpent-2-ene
 C       -1.53201796     0.22078255     0.52174218
 C        0.97313176    -0.03805831     0.03296974
 C       -0.24112548    -0.52282672     0.31799818
 C       -2.60556820    -0.17718321    -0.50695273
 C        2.15187536    -0.96374309    -0.14621707
 C        1.30454176     1.42373614    -0.13358166
 H       -1.37744338     1.30331937     0.48658197
 H       -1.91547191     0.00061628     1.52852058
 H       -0.33500787    -1.60664744     0.40555208
 H       -3.55256712     0.33511582    -0.30806052
 H       -2.28677831     0.07645560    -1.52298641
 H       -2.79600323    -1.25569665    -0.47988331
 H        2.59602068    -0.85026870    -1.14422415
 H        2.94928652    -0.73340709     0.57301733
 H        1.87024508    -2.01207920    -0.01662589
 H        1.73999536     1.61000977    -1.12409968
 H        0.44032336     2.07992475    -0.01912411
 H        2.06209359     1.73482788     0.59784247
          16
 2-Methylpenta-1,4-diene
 C        0.32438786    -0.17309848     0.79514975
 C       -1.01325597    -0.12920211     0.07605504
 C       -1.59568588     1.23628292    -0.18633347
 C        1.45741468     0.44150089     0.00985867
 C       -1.64144310    -1.24754086    -0.28549967
 C        2.54220500    -0.21361583    -0.39232513
 H        0.57452381    -1.20925437     1.04359982
 H        0.22377489     0.37141635     1.74763151
 H       -2.57750528     1.16771687    -0.66131159
 H       -1.70473480     1.80366477     0.74715857
 H       -0.94690565     1.83224450    -0.83959885
 H        1.35856618     1.49932434    -0.22989326
 H       -1.21935087    -2.22874579    -0.09125853
 H       -2.60233738    -1.22370193    -0.79065647
 H        3.33188025     0.27614419    -0.95287474
 H        2.68548150    -1.26871461    -0.17408261
          20
 2-Methylpentane
 C        2.84547110    -0.21407090     0.15698345
 C        1.49951102     0.35674728    -0.30191535
 C        0.30658648    -0.48167367     0.17450445
 C       -1.07150363    -0.01183472    -0.32745923
 C       -1.44595477     1.38096207     0.20051113
 C       -2.15512123    -1.03451527     0.04304983
 H        3.68158150     0.39893018    -0.19468169
 H        2.90335443    -0.25976470     1.25042752
 H        2.99483104    -1.23117635    -0.22278818
 H        1.40404982     1.38681559     0.06169987
 H        1.48285855     0.41765231    -1.39861207
 H        0.45986909    -1.52084958    -0.14854664
 H        0.29654608    -0.50774492     1.27444571
 H       -1.02394251     0.04464148    -1.42526630
 H       -1.48104844     1.38461642     1.29710592
 H       -0.73062813     2.14703304    -0.11263343
 H       -2.43381326     1.68456182    -0.16235215
 H       -2.24185764    -1.13482227     1.13194261
 H       -3.13581006    -0.73241650    -0.34000391
 H       -1.92581679    -2.02526278    -0.36389331
          27
 (2-Methylpropyl)cyclopentane
 C       -0.53172438    -0.75929338     0.01199747
 C       -1.16864000    -0.15060889     1.28126002
 C       -1.75044513    -0.86016369    -0.93159712
 C        0.59037176     0.10808708    -0.59061708
 C       -2.19936196     0.88358264     0.76473015
 C       -2.57383396     0.42540157    -0.67539919
 C        1.89623202     0.20253221     0.22355709
 C        2.61431968    -1.15029893     0.33919068
 C        2.83157869     1.25155319    -0.39593832
 H       -0.13187451    -1.75774447     0.21931394
 H       -1.68363382    -0.94370102     1.83602266
 H       -0.43938681     0.29016418     1.96733614
 H       -1.46591224    -0.97931423    -1.98207824
 H       -2.34330386    -1.74110291    -0.65837078
 H        0.83650348    -0.28356275    -1.58839805
 H        0.21001944     1.12527870    -0.75573005
 H       -3.07253832     0.93864078     1.42099884
 H       -1.76422837     1.88758645     0.74640178
 H       -3.64661338     0.24327570    -0.78520217
 H       -2.31564018     1.20069052    -1.40328481
 H        1.64777049     0.53992490     1.23944871
 H        2.87238171    -1.53975225    -0.65346765
 H        3.54533738    -1.05079842     0.90751890
 H        2.00121375    -1.90332262     0.84296996
 H        2.35379616     2.23614255    -0.44168010
 H        3.75569749     1.35287865     0.18330844
 H        3.11127384     0.97062700    -1.41877763
          27
  (2S)-2-ethyl-1,1-dimethylcyclopentane
 C        0.44933788     0.76167341     0.01256879
 C       -0.39278070    -0.44453907     0.55125282
 C        1.33613845     0.08789854    -1.06162887
 C        0.64384840    -1.60353606     0.59656814
 C        1.71634888    -1.29421821    -0.48712777
 C       -1.63624928    -0.82109201    -0.28934134
 C        1.33105071     1.31454958     1.15199935
 C       -0.35190995     1.92919669    -0.57809277
 C       -2.92295885    -0.07596491     0.09003832
 H       -0.74395753    -0.22365556     1.56751300
 H        2.20871063     0.69931541    -1.31561003
 H        0.75848001    -0.03212199    -1.98589470
 H        0.16243988    -2.57206130     0.43317174
 H        1.10907269    -1.65772038     1.58526136
 H        1.74081307    -2.05867208    -1.26888085
 H        2.71721461    -1.27403487    -0.04556456
 H       -1.82305268    -1.89385442    -0.15788233
 H       -1.43029344    -0.69005573    -1.35953130
 H        0.71358867     1.73733064     1.95255415
 H        1.98626967     2.11121368     0.78180257
 H        1.96819005     0.54495689     1.59761182
 H       -0.99710309     1.61362543    -1.40296223
 H        0.33126318     2.69040690    -0.97285262
 H       -0.97718360     2.41657545     0.17791584
 H       -3.16832607    -0.24305142     1.14516159
 H       -3.76979929    -0.43256080    -0.50603388
 H       -2.84412074     1.00313408    -0.06190278
          24
 (2Z)-3,4,4-trimethylpent-2-ene
 C        0.75567122    -0.34793099     0.00000061
 C       -0.34436482     0.74126162    -0.00000608
 C        2.17781585     0.25808831    -0.00004956
 C        0.64723286    -1.22231371    -1.27128543
 C        0.64728293    -1.22223477     1.27134543
 C        0.10247923     2.19012156    -0.00000317
 C       -1.66593335     0.50797093    -0.00000629
 C       -2.46195269    -0.76801133     0.00000215
 H       -2.30391240     1.39234114    -0.00001383
 H        2.91528724    -0.55151117    -0.00003900
 H        2.36725441     0.87131522    -0.88577487
 H        2.36729404     0.87137461     0.88562580
 H        1.44237664    -1.97710886    -1.28230942
 H       -0.30839473    -1.74394211    -1.34483640
 H        0.75684276    -0.60785907    -2.17118119
 H        0.75693739    -0.60772609     2.17119892
 H       -0.30834759    -1.74384853     1.34496926
 H        1.44242011    -1.97703674     1.28238136
 H       -0.75968718     2.86149490    -0.00000906
 H        0.71276974     2.43436562     0.87758426
 H        0.71278531     2.43436770    -0.87757869
 H       -3.12097602    -0.80455728     0.87755281
 H       -3.12086510    -0.80464642    -0.87762883
 H       -1.86377649    -1.67767429     0.00008673
          24
 (2Z)-3,4-dimethylhex-2-ene
 C       -0.52517369    -0.25540890    -0.62947647
 C       -1.80315068     0.43806720    -0.10523620
 C        0.55735571    -0.38272681     0.43274598
 C       -0.87100924    -1.62388142    -1.25080121
 C       -1.57173973     1.86282537     0.40626052
 C        0.19435647    -1.15532860     1.68252436
 C        1.78929462     0.13076315     0.31377165
 C        2.38804971     0.92423159    -0.81305654
 H       -0.13689142     0.37339037    -1.43775804
 H       -2.25640184    -0.17235410     0.68601911
 H       -2.53596021     0.45872096    -0.92203112
 H       -1.33770784    -2.29431701    -0.52145597
 H        0.02473730    -2.11984801    -1.63734856
 H       -1.57622205    -1.50100322    -2.07991431
 H       -0.85578635     1.87913339     1.23397430
 H       -2.50539092     2.31389656     0.75717006
 H       -1.16917944     2.50445716    -0.38582403
 H       -0.13731274    -2.17464597     1.45139250
 H       -0.62644576    -0.67916111     2.23264039
 H        1.04855923    -1.22901933     2.36052199
 H        2.47782728    -0.04341345     1.14153866
 H        1.69711097     1.10381293    -1.63901860
 H        3.26841735     0.41159698    -1.22210352
 H        2.73957714     1.90052519    -0.45516362
          21
 (2Z)-3,4-dimethylpent-2-ene
 C       -0.72336820    -0.59557358    -0.03963976
 C        0.30538361     0.52421891     0.01286086
 C       -1.65436605    -0.47487761    -1.26206057
 C       -1.54565869    -0.68295404     1.26172933
 C       -0.23079926     1.93730369     0.08448512
 C        1.62979751     0.32317321     0.00253126
 C        2.39891616    -0.96602869    -0.06287881
 H        2.26319510     1.20984064     0.04840703
 H       -0.18697875    -1.54376952    -0.14133480
 H       -2.31446766    -1.34657950    -1.32651965
 H       -2.29148228     0.41351172    -1.19987005
 H       -1.08126836    -0.41423324    -2.19271290
 H       -2.21686334    -1.54819087     1.23295903
 H       -0.89418299    -0.78711705     2.13494975
 H       -2.16635047     0.20719598     1.40877632
 H       -0.88046377     2.08440446     0.95574170
 H        0.58347035     2.66346220     0.15078896
 H       -0.83164228     2.19047532    -0.79732306
 H        3.05869916    -0.97972702    -0.94011661
 H        3.05118487    -1.07264369     0.81363988
 H        1.76506212    -1.85368784    -0.11199200
          24
 (2Z)-3,5-dimethylhex-2-ene
 C       -1.53808315    -0.13694069     0.16093181
 C       -0.30878067    -0.21368373    -0.77903133
 C        0.98823056    -0.61229807    -0.10922811
 C       -2.81492212     0.10690652    -0.65462372
 C       -1.36268113     0.93756062     1.24152154
 C        1.06029334    -2.05090120     0.34861327
 C        2.03697857     0.20172170     0.06816353
 C        2.18380858     1.64620383    -0.31637498
 H       -1.64478940    -1.10812789     0.66287449
 H       -0.53142917    -0.94936197    -1.56563517
 H       -0.20489327     0.75151254    -1.28618038
 H       -2.76228009     1.06444708    -1.18715466
 H       -2.97050544    -0.67997056    -1.40066412
 H       -3.69856607     0.13654031    -0.00817228
 H       -1.28723216     1.93462409     0.79003347
 H       -2.21636280     0.94913816     1.92752347
 H       -0.45527388     0.76986155     1.82884452
 H        0.89430851    -2.73965732    -0.49049636
 H        2.03197095    -2.28417349     0.79204913
 H        0.28905730    -2.28185054     1.09394781
 H        2.91736530    -0.22212087     0.55243911
 H        1.30349331     2.05199837    -0.81883828
 H        2.37478244     2.26703897     0.56850072
 H        3.04505344     1.78595284    -0.98246753
          24
 (2Z)-3-ethyl-4-methylpent-2-ene
 C        1.27502861     0.08522863    -0.07222787
 C       -0.24977755     0.05385276    -0.06915740
 C       -0.87576785    -1.33086595    -0.01997966
 C        1.85153875    -0.23225807     1.32304648
 C        1.89456575    -0.83928169    -1.13757800
 C       -1.00370057     1.16064514    -0.09114680
 C       -2.39347755    -1.40540333     0.16375031
 C       -0.57370481     2.60092890    -0.13524977
 H        1.59003781     1.10297273    -0.32098633
 H       -0.39714319    -1.90349341     0.78666710
 H       -0.60911890    -1.87062415    -0.93914946
 H        1.60706039    -1.25193610     1.63977859
 H        1.45869301     0.45617212     2.07735032
 H        2.94369941    -0.14489425     1.31697264
 H        1.71809430    -1.89647022    -0.91439868
 H        2.97896581    -0.69194916    -1.18136156
 H        1.48607305    -0.63161244    -2.13198069
 H       -2.08421628     1.03716161    -0.07039894
 H       -2.71263385    -0.90886656     1.08575481
 H       -2.71528900    -2.45014646     0.21677075
 H       -2.92725867    -0.93876897    -0.67026457
 H        0.50899526     2.73880159    -0.15787025
 H       -0.95673560     3.14414810     0.73846666
 H       -0.99270047     3.10400507    -1.01643110
          24
 (2Z)-3-ethylhex-2-ene
 C       -1.42001316    -1.08058810    -0.62907582
 C       -2.10241895    -1.89903192     0.48244686
 C       -0.65495296     0.11914318    -0.10593626
 C       -1.16461861     1.35049173    -0.23066261
 C       -0.57324948     2.65133387     0.23225981
 C        0.68793248    -0.18009431     0.52851531
 C        1.83752399    -0.23714226    -0.49833497
 C        3.18025729    -0.61661928     0.13292219
 H       -2.18048181    -0.74684494    -1.34367468
 H       -0.73898810    -1.73964894    -1.18509547
 H       -2.62357015    -2.76681192     0.06485248
 H       -2.83437725    -1.28664023     1.01851538
 H       -1.37881408    -2.26950213     1.21587875
 H       -2.12946446     1.44519301    -0.73036276
 H        0.38422710     2.52858025     0.74353004
 H       -1.25576744     3.17126142     0.91700077
 H       -0.41115739     3.33033708    -0.61497845
 H        0.63938753    -1.14516599     1.04996794
 H        0.93517144     0.56262383     1.29476377
 H        1.91958754     0.73849866    -0.99253498
 H        1.58632479    -0.95647385    -1.28791304
 H        3.13200329    -1.60546031     0.60292198
 H        3.47096716     0.10195153     0.90769795
 H        3.97988933    -0.64179097    -0.61437534
          24
 (2Z)-3-methylhept-2-ene
 C        1.59410131    -1.98160706    -0.19618511
 C        1.37432111    -0.51376122     0.08264720
 C        2.29687089     0.39097040    -0.26589077
 C        2.25680675     1.88031443    -0.07573747
 C        0.06080248    -0.17603245     0.75608170
 C       -1.12807010    -0.09887263    -0.22319030
 C       -2.46482024     0.17851540     0.47380222
 C       -3.64301306     0.26928514    -0.50093346
 H        1.61330198    -2.56050899     0.73691673
 H        0.78297473    -2.40336355    -0.80344489
 H        2.53499403    -2.15809917    -0.72436215
 H        3.19954729     0.02282714    -0.75421295
 H        1.35090122     2.22456580     0.42820371
 H        3.11900497     2.22484295     0.50982523
 H        2.31405482     2.39834204    -1.04192515
 H       -0.15891293    -0.94184327     1.51326066
 H        0.13277826     0.77330465     1.29701219
 H       -0.92886986     0.68644225    -0.96402559
 H       -1.20353717    -1.03678140    -0.78909927
 H       -2.65875266    -0.61114593     1.21208205
 H       -2.38828698     1.11369409     1.04472344
 H       -3.49253616     1.07393840    -1.22942366
 H       -3.76530080    -0.66404539    -1.06207234
 H       -4.58299983     0.46731413     0.02413075
          21
 (2Z)-3-methylhex-2-ene
 C        0.55494710     0.20847841     0.99638349
 C        1.91706645     0.04029492     0.28545168
 C       -0.57940154     0.63068581     0.08675098
 C        1.93452375    -1.09005841    -0.74768293
 C       -0.50316284     2.05410858    -0.41508941
 C       -1.60800245    -0.15191424    -0.26406310
 C       -1.88174659    -1.57684128     0.12426503
 H       -2.36392804     0.28528831    -0.91730428
 H        0.67100922     0.96871379     1.78174208
 H        0.31219988    -0.72695766     1.51013160
 H        2.20084024     0.98348456    -0.19702860
 H        2.68128259    -0.14903050     1.04924077
 H        1.18321886    -0.92561433    -1.52633828
 H        2.91296512    -1.16854672    -1.23230952
 H        1.71717389    -2.05648476    -0.27849032
 H        0.40934170     2.23353522    -0.99717243
 H       -1.35752299     2.30419333    -1.04966377
 H       -0.47990433     2.76530503     0.42143250
 H       -2.85763361    -1.66515640     0.61903619
 H       -1.92721453    -2.22028378    -0.76387117
 H       -1.12796997    -1.99479294     0.79456093
          24
 (2Z)-4,5-dimethylhex-2-ene
 C        1.39786052     0.34605573    -0.29896695
 C        0.17902026    -0.53473052     0.09547391
 C        2.65073791     0.02848767     0.53174266
 C        1.06457340     1.84144148    -0.18809194
 C        0.49590676    -2.04372710     0.03549750
 C       -1.00080277    -0.25157581    -0.80190583
 C       -2.23245488     0.13996185    -0.46775596
 C       -2.77189897     0.43308863     0.90363167
 H        1.62740933     0.12700129    -1.35306426
 H       -0.08087094    -0.28604764     1.13255240
 H        2.45221642     0.15288961     1.60360668
 H        3.01122314    -0.99122298     0.37365238
 H        3.46715696     0.70941709     0.26862302
 H        0.84988225     2.11496018     0.85257330
 H        1.90763136     2.45513155    -0.52259517
 H        0.18964759     2.10629610    -0.78729968
 H        0.83326355    -2.33307408    -0.96716191
 H        1.27568025    -2.32727313     0.74745481
 H       -0.39806439    -2.63090697     0.26538691
 H       -0.79955564    -0.42133512    -1.86139537
 H       -2.95373518     0.26684716    -1.27482857
 H       -2.02625936     0.30632886     1.69150110
 H       -3.15029272     1.46150128     0.96147946
 H       -3.62087558    -0.22235872     1.13626542
          24
 (2Z)-4-ethylhex-2-ene
 C        0.00002136    -0.58690247    -0.12760607
 C        1.26872744    -1.45444139     0.03868400
 C       -1.26862573    -1.45452757     0.03868486
 C       -0.00001691     0.55036171     0.86208720
 C        2.57383935    -0.72272414    -0.28746208
 C       -2.57378757    -0.72289905    -0.28746048
 C       -0.00006495     1.86613297     0.63414693
 C       -0.00009435     2.57803821    -0.68906435
 H        0.00000753    -0.18734596    -1.15014635
 H        1.17373493    -2.33701729    -0.60682771
 H        1.30617295    -1.83364080     1.06935684
 H       -1.30604487    -1.83372942     1.06935776
 H       -1.17357373    -2.33709715    -0.60682676
 H       -0.00000257     0.22343569     1.90404858
 H        2.58312048    -0.37835138    -1.32802046
 H        3.43914297    -1.37850128    -0.14750793
 H        2.70708453     0.15526453     0.35178371
 H       -2.70709219     0.15508033     0.35178567
 H       -3.43904649    -1.37873514    -0.14750617
 H       -2.58309255    -0.37852662    -1.32801876
 H       -0.00008637     2.52463367     1.50262867
 H       -0.00007298     1.89466592    -1.54087624
 H        0.87846119     3.22920637    -0.78019389
 H       -0.87869668     3.22914404    -0.78018817
          24
 (2Z)-4-methylhept-2-ene
 C       -0.28092816     0.85258820    -0.24353203
 C        1.23480814     0.67792277    -0.00342814
 C        1.74194803    -0.75692938    -0.18477629
 C       -0.66059176     2.34598798    -0.22782557
 C       -1.08473304     0.10638875     0.79123246
 C        3.24603867    -0.89560665     0.06966395
 C       -1.99252678    -0.85611255     0.61325567
 C       -2.45306242    -1.46885027    -0.67910332
 H       -0.50887585     0.45726623    -1.24087291
 H        1.77786676     1.34289941    -0.68895669
 H        1.47701265     1.02592965     1.01152235
 H        1.18912161    -1.42426874     0.48704444
 H        1.51062376    -1.09367768    -1.20447802
 H       -0.45337328     2.79187651     0.75218875
 H       -0.08748465     2.90454182    -0.97598425
 H       -1.72552890     2.48490253    -0.43727559
 H       -0.88610586     0.42550350     1.81630962
 H        3.50322002    -0.60029201     1.09328014
 H        3.58219658    -1.92778522    -0.07238943
 H        3.82512278    -0.26059610    -0.61059563
 H       -2.47480758    -1.26029569     1.50304803
 H       -1.95140312    -1.04864166    -1.55348005
 H       -2.27880458    -2.55225433    -0.68018927
 H       -3.53343116    -1.32927197    -0.81238086
          21
 (2Z)-4-methylhex-2-ene
 C        0.36237311    -0.26845595    -0.13102516
 C        1.42175678     0.61871423     0.56432584
 C        0.90409194    -1.67375106    -0.45702874
 C       -0.86176425    -0.38122656     0.74178906
 C        2.65955802     0.92414891    -0.28662660
 C       -2.10686292     0.02737327     0.48864904
 C       -2.62639476     0.71055049    -0.74469595
 H       -0.67750030    -0.86374105     1.70333171
 H       -2.85746738    -0.14709534     1.25922268
 H        0.09339885     0.21804361    -1.07663701
 H        1.72877460     0.13584367     1.50245037
 H        0.94215268     1.56191779     0.85207333
 H        0.13718520    -2.28120407    -0.94688111
 H        1.20716965    -2.19556569     0.45879158
 H        1.77296513    -1.63006717    -1.12048457
 H        3.23328934     0.02173356    -0.51874880
 H        3.33078129     1.61235271     0.23717035
 H        2.37984326     1.39361415    -1.23684485
 H       -3.05730270     1.68873444    -0.49588718
 H       -3.43348543     0.12508536    -1.20316400
 H       -1.85594977     0.86813210    -1.50269107
          16
 (2Z,4Z)-hexa-2,4-diene
 C       -2.73168173    -0.44832539    -0.00000433
 C       -1.74340475     0.68039560     0.00000050
 C       -0.40174256     0.60555178     0.00000550
 C        0.40174252    -0.60555156     0.00000556
 C        1.74340471    -0.68039564     0.00000066
 C        2.73168179     0.44832523    -0.00000423
 H       -3.38748001    -0.39003387     0.87829071
 H       -2.26031474    -1.43313125     0.00004820
 H       -3.38740544    -0.39009295    -0.87835969
 H       -2.18786612     1.67449385    -0.00000469
 H        0.14229022     1.54682069     0.00000492
 H       -0.14229031    -1.54682046     0.00000508
 H        2.18786590    -1.67449399    -0.00000568
 H        3.38749501     0.39002078     0.87827863
 H        2.26031489     1.43313113     0.00007058
 H        3.38739067     0.39010586    -0.87837170
          24
 (2Z)-5,5-dimethylhex-2-ene
 C        1.23973485     0.08459193    -0.01692785
 C       -0.03035111    -0.14795743     0.85519434
 C        0.88181391     0.91522916    -1.26145617
 C        2.26534219     0.85574502     0.83324463
 C        1.85635609    -1.25762854    -0.45169675
 C       -1.12916897    -0.94419607     0.20599375
 C       -2.35295067    -0.53109894    -0.13563782
 C       -2.95090321     0.83679589     0.03075864
 H       -0.88759770    -1.98742231     0.00792436
 H       -3.02048418    -1.26424325    -0.58799576
 H       -0.40403515     0.82884183     1.18080140
 H        0.28614750    -0.67398845     1.76792220
 H        1.76643681     1.08432886    -1.88551300
 H        0.48158327     1.89597087    -0.97959720
 H        0.12742049     0.40942749    -1.87164627
 H        3.17645335     1.06034181     0.25993754
 H        2.55238523     0.28487786     1.72370117
 H        1.85976187     1.81703064     1.16873493
 H        1.18676297    -1.81680128    -1.11232537
 H        2.08215789    -1.89043850     0.41452824
 H        2.79320328    -1.09351256    -0.99560743
 H       -3.85297257     0.79424071     0.65438971
 H       -3.26408657     1.24409682    -0.93887418
 H       -2.26213596     1.55190159     0.48549101
          21
 (2Z)-5-methylhex-2-ene
 C       -1.47413104    -0.05640207     0.29331956
 C       -0.19936869    -0.78239354    -0.19689595
 C       -1.28469227     1.46583452     0.31528590
 C       -2.68434382    -0.44910760    -0.56388003
 C        0.97538539    -0.62109561     0.72762624
 C        2.18411448    -0.12215939     0.45728039
 C        2.69412976     0.40971699    -0.85174942
 H        0.79258889    -0.96296921     1.74722938
 H        2.90823192    -0.09458443     1.27115714
 H       -1.66657432    -0.38933572     1.32386957
 H        0.04113748    -0.43753280    -1.20927387
 H       -0.43142223    -1.85404802    -0.28539103
 H       -2.17108793     1.96862383     0.71636190
 H       -1.11545768     1.85021535    -0.69832389
 H       -0.42383655     1.75154865     0.92675587
 H       -3.59821314     0.03751445    -0.20668804
 H       -2.85191648    -1.53152754    -0.54891471
 H       -2.53726981    -0.14956896    -1.60877773
 H        3.55847381    -0.17119987    -1.19827866
 H        3.04098379     1.44495767    -0.74232054
 H        1.94091683     0.39067970    -1.64237216
          24
 (2Z)-6-methylhept-2-ene
 C        2.58266616    -1.19963467     0.43592599
 C        1.96535425     0.20375745     0.34686251
 C        0.67080065     0.22823857    -0.48712922
 C       -0.50296719    -0.57436907     0.10798693
 C       -1.73511348    -0.49846137    -0.75108573
 C       -2.93613938    -0.00946828    -0.43424853
 C       -3.37937776     0.58074724     0.87415718
 C        2.98455246     1.20211121    -0.22088743
 H        1.90627497    -1.92086128     0.90402544
 H        3.50527921    -1.18382291     1.02598102
 H        2.83504562    -1.57728083    -0.56273494
 H        1.71096417     0.52694272     1.36735758
 H        0.88860482    -0.14340240    -1.49904662
 H        0.34774300     1.26970930    -0.61120574
 H       -0.70690104    -0.21708883     1.12320350
 H       -0.20808086    -1.62804883     0.20570304
 H       -1.60282536    -0.88648456    -1.76159619
 H       -3.70685020    -0.03589606    -1.20410037
 H       -3.74650966     1.60542330     0.73450328
 H       -2.58281385     0.60987336     1.62091816
 H       -4.21441536     0.00813702     1.29771938
 H        3.89851818     1.22401353     0.38236122
 H        2.57594031     2.21784260    -0.24973355
 H        3.27006605     0.92963734    -1.24430799
          21
   (2Z)-hept-2-ene
 C       -1.02058808     0.16924798    -0.76472815
 C       -2.32544644    -0.58168137    -0.45662536
 C        0.01574470     0.13882806     0.37640741
 C       -3.17466729     0.05002200     0.65278236
 C        1.26579096     0.90031732     0.03198862
 C        2.51540937     0.44032931    -0.06229680
 C        3.00521446    -0.96102680     0.16807845
 H        1.10445544     1.95854797    -0.17620311
 H        3.29283646     1.15356572    -0.33481147
 H       -0.56023988    -0.26142357    -1.66234386
 H       -1.25265325     1.21423585    -1.01380847
 H       -2.09042084    -1.62130256    -0.19102152
 H       -2.92288877    -0.63236968    -1.37544735
 H        0.24379113    -0.90275645     0.62782966
 H       -0.42911620     0.58234612     1.27788783
 H       -2.65545800     0.05187661     1.61641967
 H       -4.11312224    -0.49702392     0.78893897
 H       -3.42781052     1.08882416     0.41113070
 H        3.74267226    -0.98833941     0.98047682
 H        3.51388790    -1.34715828    -0.72433426
 H        2.20281453    -1.65691321     0.42293679
          24
    (2Z)-oct-2-ene
 C       -1.68763312    -0.86297612     0.01853342
 C       -0.32671383    -1.42523642    -0.43831410
 C       -1.97532762     0.57955372    -0.42313622
 C        0.86450303    -1.16877221     0.51601248
 C       -3.32948062     1.09404248     0.07451750
 C        1.19811718     0.27747195     0.77119152
 C        2.21969599     0.97895925     0.27238019
 C        3.28689447     0.50723608    -0.67368902
 H        0.52378644     0.79699337     1.45031393
 H        2.30931445     2.02194385     0.57480449
 H       -2.48693738    -1.50332236    -0.37729607
 H       -1.76598371    -0.93664021     1.11280335
 H       -0.08389519    -1.02839188    -1.43251789
 H       -0.41296137    -2.51248001    -0.55580791
 H       -1.94769118     0.62356107    -1.52018399
 H       -1.17721793     1.24534264    -0.07760140
 H        1.73832454    -1.69432334     0.11667013
 H        0.63517457    -1.64765014     1.47850957
 H       -4.14993485     0.46048546    -0.28192383
 H       -3.52271443     2.11444244    -0.27188378
 H       -3.37263375     1.10115526     1.16970724
 H        4.28445598     0.64017103    -0.23607847
 H        3.27392450     1.09748728    -1.59883269
 H        3.17763634    -0.54395787    -0.94967800
          24
 3,3,4-Trimethylpent-1-ene
 C       -0.23394824     0.42483118     0.01590103
 C        1.05028864    -0.35634941    -0.43977340
 C       -0.37583490     0.46535000     1.54615934
 C       -0.18265731     1.87763934    -0.51821840
 C        1.05358752    -1.82253820     0.02335193
 C        2.37456372     0.31481059    -0.03955283
 C       -1.43107798    -0.23088168    -0.64642130
 C       -2.52730763    -0.71730196    -0.07061813
 H        1.01377158    -0.36243731    -1.53920847
 H       -1.25889333     1.04387627     1.83561287
 H        0.49236113     0.94447743     2.00786621
 H       -0.47760694    -0.53427677     1.97746500
 H       -1.13194911     2.38644096    -0.32388116
 H       -0.00822364     1.89770943    -1.60001107
 H        0.61071273     2.45689318    -0.03724383
 H        1.20511748    -1.90024856     1.10558276
 H        1.87041419    -2.37085198    -0.45753953
 H        0.11534215    -2.32761295    -0.22091591
 H        2.47324641     1.32544069    -0.44373679
 H        3.21737596    -0.27223119    -0.41984842
 H        2.48804552     0.37259004     1.04842840
 H       -1.35953312    -0.27353249    -1.73499473
 H       -3.32968936    -1.14484445    -0.66346854
 H       -2.67725211    -0.71225381     1.00391178
          16
 3,3-Dimethyl-1-butyne
 C        0.86608218    -0.63317518    -1.31494002
 C        0.35742103     0.00003312     0.00001072
 C       -1.11096259    -0.00008801     0.00000191
 C       -2.31366713    -0.00011173    -0.00003336
 H        1.96143302    -0.63925752    -1.32988681
 H        0.51440343    -1.66410077    -1.41378024
 H        0.51271705    -0.06896609    -2.18272319
 C        0.86603985    -0.82218731     1.20584069
 C        0.86577288     1.45551470     0.10912060
 H       -3.37602986    -0.00011484    -0.00006480
 H        1.96137910    -0.83131184     1.21914869
 H        0.51352351    -0.39304730     2.14808785
 H        0.51338559    -1.85601683     1.15037102
 H        1.96112874     1.47193988     0.11013833
 H        0.51283251     2.05677094    -0.73358087
 H        0.51323822     1.92427602     1.03228353
          18
 3,3-Dimethylbut-1-ene
 C       -0.37796149    -0.00571676     0.00000000
 C       -0.30625339    -1.53998459     0.00000741
 C       -1.13778821     0.47356535     1.25744357
 C       -1.13779666     0.47355162    -1.25744383
 C        0.99278695     0.63902545    -0.00000693
 C        2.17897198     0.03756087    -0.00000145
 H        0.21521239    -1.91631007     0.88604410
 H       -1.31468990    -1.96688500     0.00002210
 H        0.21519114    -1.91632049    -0.88603761
 H       -1.20538669     1.56664027     1.28647903
 H       -2.15839450     0.07466469     1.26820592
 H       -0.63270229     0.14419537     2.17109354
 H       -1.20541665     1.56662522    -1.28647933
 H       -0.63270351     0.14419042    -2.17109288
 H       -2.15839562     0.07463199    -1.26820565
 H        0.96526852     1.73016508    -0.00001615
 H        3.10007673     0.61157954    -0.00000588
 H        2.28819115    -1.04192806     0.00000753
          19
 3,3-Dimethylcyclopent-1-ene
 C        0.64808658    -0.00366494    -0.00799203
 C       -0.33398573    -1.17471420    -0.32640550
 C       -1.75819487    -0.65398506    -0.00361898
 C       -0.29001472     1.19166948    -0.01203846
 C        1.75681742     0.12173811    -1.06568839
 C        1.28534900    -0.16644949     1.38867419
 C       -1.57550579     0.84601971    -0.00270889
 H       -0.08020511    -2.08585775     0.22366245
 H       -0.27125668    -1.41540600    -1.39287591
 H       -2.11629094    -1.00228472     0.97563745
 H       -2.50121778    -0.99331463    -0.73480819
 H        0.08725768     2.20995218     0.01994256
 H        2.37145479    -0.78541669    -1.09793999
 H        2.42282234     0.96407417    -0.84529510
 H        1.33408487     0.27954045    -2.06328832
 H        0.51971499    -0.31201687     2.15752087
 H        1.86809807     0.72018455     1.66307836
 H        1.96076759    -1.02971496     1.41123893
 H       -2.41078668     1.53787106     0.03768749
          24
 3,3-Dimethylhex-1-ene
 C       -0.61108914     0.46011676     0.01879680
 C        0.72160561     0.64172132    -0.76634258
 C        1.76818588    -0.48729494    -0.63804815
 C       -0.36856981     0.32068157     1.52915732
 C       -1.47732455     1.71688896    -0.23246635
 C       -1.35240038    -0.72907967    -0.55644122
 C        2.84981206    -0.24007156     0.42217128
 C       -1.78578011    -1.81337354     0.08150222
 H        1.17380441     1.59521666    -0.46147049
 H        0.45530249     0.76412148    -1.82380136
 H        2.26558194    -0.61560039    -1.60672730
 H        1.25779130    -1.43725522    -0.43959432
 H       -1.31725886     0.26727908     2.07334522
 H        0.18453386     1.18593686     1.90912624
 H        0.20439387    -0.57841275     1.77185854
 H       -2.43962190     1.63889830     0.28346992
 H       -1.67896005     1.85301177    -1.30063062
 H       -0.96747209     2.61691439     0.12926288
 H       -1.54713367    -0.64835734    -1.62754260
 H        3.40754396     0.67766788     0.20298465
 H        3.56916720    -1.06539787     0.44939828
 H        2.42924085    -0.13533318     1.42641100
 H       -2.31987301    -2.59860650    -0.44404090
 H       -1.63414094    -1.96730840     1.14479111
          26
 3,3-Dimethylhexane
 C       -0.48803842    -0.46366119    -0.00809438
 C        0.90410518    -0.85247622    -0.58968923
 C       -0.86937412     0.97625040    -0.44511787
 C       -1.50811787    -1.46429878    -0.59168665
 C       -0.48750135    -0.59540887     1.52630149
 C        2.19797981    -0.34510326     0.07963387
 C       -2.23242037     1.50292285     0.02544416
 C        2.52472841     1.14874633    -0.04931081
 H        0.92320140    -0.57258158    -1.65274142
 H        0.96068944    -1.94910920    -0.57360637
 H       -0.83630201     1.01640008    -1.54228823
 H       -0.09939061     1.67085138    -0.09702314
 H       -2.52582681    -1.25964487    -0.24630281
 H       -1.26187349    -2.48926001    -0.29323795
 H       -1.51234073    -1.42942990    -1.68743133
 H        0.14080599     0.16480328     2.00215920
 H       -0.11180828    -1.57824374     1.83325979
 H       -1.49716926    -0.49216709     1.93564840
 H        3.02233992    -0.90978115    -0.37459320
 H        2.20258896    -0.62771245     1.13914225
 H       -3.06374231     0.89627296    -0.34592050
 H       -2.38746711     2.52346233    -0.33983293
 H       -2.30429879     1.53509427     1.11716130
 H        2.43543294     1.48886583    -1.08721311
 H        3.55236283     1.34414914     0.27550495
 H        1.87031880     1.77570244     0.56265200
          21
 3,3-Dimethylpent-1-ene
 C       -0.08893758    -0.47050721     0.00770986
 C        1.38073581    -0.23740387    -0.44447626
 C       -0.19682508    -0.46740816     1.54047235
 C       -0.53273861    -1.85374757    -0.52242993
 C       -0.97217563     0.57572518    -0.63958335
 C        2.01455776     1.08514413    -0.00016332
 C       -1.78528751     1.44466776    -0.04493120
 H        1.98757899    -1.07558918    -0.07720594
 H        1.41264073    -0.29861994    -1.54047679
 H       -1.21460951    -0.70942326     1.86289752
 H        0.47531123    -1.21825823     1.96982979
 H        0.06721778     0.50272657     1.97026911
 H       -1.56773201    -2.06917512    -0.23856967
 H       -0.46782768    -1.89880381    -1.61516532
 H        0.10527372    -2.64681551    -0.11630573
 H       -0.91668295     0.58313212    -1.72987755
 H        2.12459227     1.13948781     1.08728471
 H        3.01277267     1.19727595    -0.43521380
 H        1.41037415     1.94121397    -0.31616748
 H       -2.38110121     2.14372100    -0.62317682
 H       -1.89660212     1.49861373     1.03306005
          19
 3,3-Dimethylpent-1-yne
 C       -0.13499220     0.46666670     0.00185452
 C        1.22112157     0.11165270    -0.67242732
 C        0.07522312     0.94741929     1.45619878
 C       -0.81206270     1.59345871    -0.81261047
 C        2.01800862    -1.01508499    -0.00965035
 C       -1.01308045    -0.71041449     0.00131236
 C       -1.73901504    -1.66975550    -0.00306864
 H        1.82505103     1.02804014    -0.69877813
 H        1.01697268    -0.15706469    -1.71552586
 H       -0.87672044     1.25090585     1.90104256
 H        0.75231451     1.80871981     1.47264204
 H        0.50083836     0.16062552     2.08314272
 H       -1.77999651     1.86097521    -0.37933946
 H       -0.97765292     1.28231740    -1.84805818
 H       -0.17790808     2.48672081    -0.81770427
 H        2.34491068    -0.74741429     0.99980019
 H        2.91492412    -1.24196741    -0.59440257
 H        1.41988765    -1.92857931     0.05998358
 H       -2.38093065    -2.51632489    -0.00568832
          23
 3,3-Dimethylpentane
 C        0.00379063     0.36276051     0.00284461
 C        0.80451279    -0.90358795    -0.39586998
 C       -1.44799675     0.24555929    -0.53507601
 C        0.62796623     1.61565779    -0.64248579
 C       -0.00996707     0.54409416     1.53323679
 C        2.29005130    -0.92764192    -0.01177257
 C       -2.30285673    -0.91208951    -0.00341737
 H        0.71943364    -1.03378266    -1.48353844
 H        0.32175725    -1.78024536     0.05200852
 H       -1.40181856     0.17651298    -1.63042069
 H       -1.96501941     1.18944931    -0.31585640
 H        0.02895406     2.50562231    -0.41906382
 H        0.67982526     1.51579106    -1.73292836
 H        1.64103502     1.80354635    -0.27436260
 H       -0.66101926     1.37795324     1.81986594
 H        0.99003837     0.76519114     1.91892026
 H       -0.37026026    -0.35252324     2.04775695
 H        2.85267512    -0.11899901    -0.48797259
 H        2.74686846    -1.87138087    -0.32712577
 H        2.43396148    -0.84252028     1.06992179
 H       -1.87870502    -1.88926733    -0.25330339
 H       -3.30531023    -0.87230706    -0.44199008
 H       -2.42163712    -0.86776125     1.08367429
          24
 3,4,4-Trimethylpent-1-ene
 C       -0.88732484    -0.24711903    -0.00716971
 C        0.45586014     0.49605844    -0.33976873
 C       -1.22255679    -0.19771766     1.49619137
 C       -0.76308275    -1.72002388    -0.44282219
 C       -2.04657343     0.39044121    -0.79855421
 C        0.41859405     2.01569602    -0.07332082
 C        1.64911897    -0.09054890     0.37364461
 C        2.68316904    -0.68793759    -0.21289870
 H        0.61829300     0.35575096    -1.41765115
 H       -2.17699913    -0.70104711     1.68589761
 H       -0.46294848    -0.70343674     2.10025045
 H       -1.31854969     0.82956474     1.86188990
 H       -1.69370377    -2.26106184    -0.23929999
 H       -0.56114907    -1.79760592    -1.51749163
 H        0.04829903    -2.22934650     0.08401504
 H       -2.27869642     1.40171181    -0.45241128
 H       -1.81578639     0.44400268    -1.86884289
 H       -2.95682760    -0.20873005    -0.68600688
 H        0.26824584     2.23802982     0.98843037
 H        1.37005971     2.46791825    -0.36876221
 H       -0.37541385     2.51145791    -0.63754625
 H        1.66022526     0.03047946     1.45712760
 H        3.52695342    -1.06416849     0.35690935
 H        2.72832152    -0.82353887    -1.29056559
          24
 3,4-Dimethylhex-1-ene
 C        0.62865829     0.05174323     0.56764068
 C       -0.84912027    -0.44133664     0.48438891
 C        1.43268637    -0.19916305    -0.72508492
 C        0.68017011     1.52722272     0.99047581
 C       -0.94886957    -1.97884124     0.46311633
 C       -1.60081154     0.14736705    -0.68239345
 C        2.95157820    -0.07949739    -0.54896965
 C       -2.61773361     1.00107033    -0.59499368
 H        1.09886365    -0.54242140     1.36555085
 H       -1.34160295    -0.09450748     1.40291182
 H        1.10119047     0.50324991    -1.50053087
 H        1.20930395    -1.20241283    -1.10677061
 H        1.70884135     1.88088101     1.10521128
 H        0.17248065     1.67871806     1.94931072
 H        0.18415394     2.16291793     0.24912678
 H       -0.52962777    -2.40387015    -0.45494890
 H       -1.99407697    -2.29751332     0.52157834
 H       -0.41093491    -2.41717179     1.31076546
 H       -1.27626435    -0.18319161    -1.66939569
 H        3.25247727     0.92732248    -0.24353631
 H        3.47263395    -0.30615994    -1.48477065
 H        3.31616815    -0.77928560     0.21173802
 H       -3.12649518     1.37983075    -1.47585657
 H       -2.98596144     1.35349704     0.36518413
          26
 3,4-Dimethylhexane
 C        0.61451746    -0.32818900    -0.45224281
 C       -0.84292770    -0.79657826    -0.15527139
 C        1.21306569     0.61574430     0.61501716
 C       -1.93173168     0.15033435    -0.71382645
 C        1.52876435    -1.54523211    -0.67771431
 C       -1.08892957    -1.15448236     1.31997646
 C        2.44284495     1.39666277     0.13425008
 C       -2.00548045     1.57364352    -0.14474770
 H        0.57924176     0.23108808    -1.39913943
 H       -0.97427047    -1.72903467    -0.72222976
 H        1.48030074     0.03130847     1.50495129
 H        0.45656253     1.33401485     0.94479255
 H       -2.90441409    -0.33604984    -0.56002536
 H       -1.80011287     0.21653081    -1.80193781
 H        2.55645892    -1.24854837    -0.90757267
 H        1.17001325    -2.15887777    -1.51076550
 H        1.56296416    -2.18301045     0.21366913
 H       -0.35662275    -1.88255473     1.68416967
 H       -2.08234915    -1.59895788     1.44413797
 H       -1.03560805    -0.28078117     1.97621562
 H        3.26651501     0.73535026    -0.15228725
 H        2.81643163     2.06140182     0.91995001
 H        2.19949987     2.01659083    -0.73642320
 H       -2.11655418     1.57677316     0.94446307
 H       -2.86938444     2.10231012    -0.56121172
 H       -1.11666303     2.16139464    -0.39300019
          21
 3,4-Dimethylpent-1-ene
 C        1.13188610     0.00344934    -0.29689369
 C       -0.35193259     0.44624677    -0.47171566
 C        1.70405148     0.28282047     1.10178171
 C        1.31855434    -1.47363955    -0.66946313
 C       -0.50448399     1.97859301    -0.42405792
 C       -1.28280872    -0.20050399     0.52203397
 C       -2.23717425    -1.07984685     0.22796994
 H        1.70911144     0.60348652    -1.01496033
 H       -0.65626946     0.11474624    -1.47386129
 H        2.77197195     0.04242631     1.12989774
 H        1.21259261    -0.33037723     1.86484208
 H        1.59679494     1.33241939     1.39209926
 H        2.37159407    -1.76575355    -0.59691099
 H        0.98605991    -1.67098096    -1.69451873
 H        0.74177575    -2.12368892    -0.00307631
 H       -0.27777469     2.37792209     0.57017809
 H       -1.52957644     2.27298342    -0.66864077
 H        0.16907128     2.46164252    -1.14039403
 H       -1.15645936     0.10901406     1.55988240
 H       -2.88536654    -1.49993983     0.99058312
 H       -2.41132245    -1.41332829    -0.79194722
          19
 3,4-Dimethylpent-1-yne
 C       -1.11762488     0.21063964    -0.16854563
 C        0.36133888     0.47481984    -0.58275924
 C       -1.32659215     0.22341936     1.35138054
 C       -1.63266140    -1.09768457    -0.78220763
 C        0.84756017     1.89000798    -0.20674793
 C        1.27264320    -0.54149088    -0.05243191
 C        2.02734012    -1.36528369     0.39415571
 H       -1.69556245     1.03930671    -0.60093529
 H        0.39258825     0.40080872    -1.67943525
 H       -2.37890456     0.04246631     1.59305832
 H       -0.73038626    -0.55942571     1.83145860
 H       -1.04659353     1.18207132     1.79784940
 H       -2.68909398    -1.25224346    -0.54010105
 H       -1.53555675    -1.09283957    -1.87349230
 H       -1.06908318    -1.95510391    -0.39986675
 H        0.89785022     2.01986534     0.87724062
 H        1.84720375     2.07246747    -0.61003095
 H        0.16756482     2.64483176    -0.61517788
 H        2.69620200    -2.09450262     0.78090934
          24
 3,5-Dimethylhex-1-ene
 C       -0.31722920     1.08711219    -0.45751462
 C       -1.68082373     0.41017635    -0.18017929
 C        0.95690315     0.49364236     0.18843318
 C       -1.94060876     0.19659477     1.31852073
 C       -1.90137929    -0.88913240    -0.97060740
 C        2.14562559     1.44604900    -0.06414652
 C        1.31077619    -0.88188074    -0.31526839
 C        1.59230360    -1.93692820     0.44565739
 H       -0.16495594     1.14021986    -1.54511572
 H       -0.38884816     2.12848345    -0.11589575
 H       -2.43392595     1.12692949    -0.53791437
 H        0.80665507     0.43099605     1.27341432
 H       -1.28019356    -0.57166051     1.73445617
 H       -2.97131704    -0.13153213     1.49001745
 H       -1.78496200     1.11908460     1.88930318
 H       -1.75087635    -0.72958206    -2.04422536
 H       -2.92476698    -1.25472026    -0.83013565
 H       -1.21771799    -1.67940487    -0.64992470
 H        2.35232019     1.53915088    -1.13686798
 H        3.05399898     1.07548804     0.41975769
 H        1.93256486     2.44859986     0.32224345
 H        1.37547637    -0.97790904    -1.40066054
 H        1.87870901    -2.89276306     0.01887060
 H        1.54646490    -1.88591326     1.53066356
          24
 (3E)-2,2-dimethylhex-3-ene
 C       -1.39887872     0.04007075    -0.02197096
 C       -1.50919087     0.67535189     1.37244290
 C       -1.89909438     1.04646726    -1.08295110
 C       -2.28271882    -1.22652646    -0.07868478
 C        0.02147750    -0.35468453    -0.37266346
 C        1.12194377    -0.21697481     0.36507278
 C        2.50362396    -0.62770478    -0.06528674
 C        3.48500894     0.55562683    -0.11899607
 H        0.12173443    -0.80926355    -1.36127214
 H        1.05811680     0.23559603     1.35408497
 H       -0.90653477     1.58645290     1.44602303
 H       -2.54899366     0.94543691     1.58537565
 H       -1.17745302    -0.01507630     2.15474176
 H       -1.83172698     0.62388795    -2.09147942
 H       -2.94619643     1.31451940    -0.90142092
 H       -1.30321196     1.96463379    -1.06404496
 H       -2.22348295    -1.70553991    -1.06217477
 H       -1.96634745    -1.95939343     0.67048323
 H       -3.33317156    -0.97672235     0.10947022
 H        2.89703462    -1.37749588     0.63605592
 H        2.45497527    -1.11491100    -1.04631211
 H        3.55935740     1.05090271     0.85545120
 H        4.48897337     0.22343404    -0.40230407
 H        3.15480198     1.30392097    -0.84651148
          24
 (3E)-2,3-dimethylhex-3-ene
 C       -2.07504917    -1.26933817     0.80716206
 C       -1.48526651    -0.44884877    -0.35659992
 C       -2.53642136     0.52842094    -0.91651185
 C       -0.18660169     0.25033783     0.02889055
 C        0.95791522    -0.10945974    -0.56622912
 C        2.35167250     0.41293955    -0.34863924
 C        3.31609089    -0.68278847     0.13968345
 C       -0.28701149     1.33145135     1.07912312
 H       -2.94834243    -1.83863606     0.47061744
 H       -1.33996068    -1.97698215     1.20301962
 H       -2.40372140    -0.62705402     1.63125845
 H       -1.23710894    -1.15573346    -1.15804175
 H       -2.88343045     1.23091923    -0.15118960
 H       -2.13145798     1.11042185    -1.75052066
 H       -3.41355790    -0.01851185    -1.27881110
 H        0.90080269    -0.90544157    -1.31123194
 H        2.73262735     0.81426934    -1.29888935
 H        2.36185229     1.24839030     0.35744081
 H        4.33596214    -0.29669118     0.23757343
 H        3.00373347    -1.07304025     1.11358530
 H        3.34235396    -1.52479399    -0.56070516
 H       -0.78132968     0.96184956     1.98501816
 H        0.68823278     1.72124669     1.37382769
 H       -0.88543776     2.17839869     0.72208927
          24
 (3E)-2,4-dimethylhex-3-ene
 C       -0.34909153     0.19378357    -0.39497212
 C        0.83174016    -0.34828237    -0.07332007
 C        1.03295747    -1.39897897     0.99193201
 C        2.09051004     0.08106730    -0.80092311
 C        3.08261232     0.86748616     0.07542713
 C       -1.71419565    -0.06331657     0.18996546
 C       -2.66885338    -0.60911704    -0.88897601
 C       -2.28264750     1.22582547     0.81358117
 H       -0.35295742     0.93695831    -1.19585971
 H        1.68151299    -1.03264068     1.79704521
 H        1.53268083    -2.28087340     0.57020167
 H        0.09908206    -1.73100583     1.44805791
 H        1.81587941     0.69439225    -1.66602300
 H        2.60190531    -0.80810555    -1.19747036
 H        2.61321949     1.77114132     0.47772258
 H        3.95816210     1.17076606    -0.50765162
 H        3.44121645     0.27199325     0.92076858
 H       -1.64153909    -0.81404149     0.98436209
 H       -2.77200589     0.10420098    -1.71533933
 H       -3.66801071    -0.78699306    -0.47602310
 H       -2.29789937    -1.55024622    -1.30617217
 H       -1.63468356     1.59805234     1.61297097
 H       -3.28000194     1.05263392     1.23279084
 H       -2.37079650     2.01735294     0.05990836
          24
 (3E)-2,5-dimethylhex-3-ene
 C        2.02590873    -0.23187688    -0.33907533
 C       -1.90353135     0.22346089    -0.26259122
 C        0.58945078     0.12727798    -0.63687893
 C       -0.49142369    -0.17873376     0.07899461
 C        2.21014860    -1.10235918     0.90842258
 C        2.88191225     1.04759038    -0.25027235
 C       -2.78713634    -1.01716773    -0.48845325
 C       -2.49824649     1.12055412     0.83870629
 H        0.45406876     0.71878809    -1.54495272
 H       -0.38876373    -0.76675636     0.99160998
 H        2.39842202    -0.80387981    -1.20375578
 H       -1.87770010     0.80017755    -1.19670458
 H        3.26573968    -1.35880376     1.04368460
 H        1.87830671    -0.57617228     1.81055679
 H        1.64376294    -2.03593664     0.83533632
 H        3.94274626     0.80226196    -0.13181656
 H        2.77645223     1.66101209    -1.15127605
 H        2.57596648     1.65812485     0.60650603
 H       -2.83047711    -1.63548598     0.41615852
 H       -3.81285481    -0.72774272    -0.74222892
 H       -2.39596885    -1.63919450    -1.29925495
 H       -1.89979541     2.02615904     0.97655337
 H       -3.52245606     1.42008690     0.59063636
 H       -2.52991399     0.59136257     1.79862732
          24
 (3E)-2-methylhept-3-ene
 C       -2.07622126     0.11354002    -0.43466177
 C        1.62940913    -0.96570107     0.39894272
 C       -0.76337192    -0.61702577    -0.28406172
 C        2.81211795    -0.38277753    -0.40460793
 C        0.35658396    -0.17111467     0.28464573
 C       -2.05830275     1.55332267     0.08950824
 C       -3.21110089    -0.69821737     0.22172514
 C        3.27733726     0.99692989     0.07325377
 H       -0.76718440    -1.63345524    -0.68387012
 H        0.38206988     0.83593754     0.69644058
 H       -2.29760388     0.15345044    -1.51315307
 H        1.92858879    -1.02826150     1.45602594
 H        1.44400777    -1.99375928     0.06576535
 H        3.65161512    -1.08647892    -0.34177992
 H        2.52960121    -0.32988291    -1.46336615
 H       -3.02426455     2.03704065    -0.08730305
 H       -1.86695106     1.57951118     1.16820970
 H       -1.28682273     2.15237628    -0.40417867
 H       -4.18442217    -0.23113524     0.03713124
 H       -3.24790594    -1.72018751    -0.16990658
 H       -3.06405445    -0.76148993     1.30559215
 H        3.56196615     0.97337143     1.13167236
 H        4.14761478     1.33773285    -0.49664034
 H        2.49319991     1.75180996    -0.04272111
          21
 (3E)-2-methylhex-3-ene
 C        1.62298506     0.04593795    -0.43443854
 C        0.22010011    -0.49877616    -0.31005383
 C        1.80937698     1.44472896     0.16275316
 C        2.63203677    -0.95098660     0.17021011
 C       -0.82404712     0.07010559     0.29100910
 C       -2.19965287    -0.53109944     0.38171469
 C       -3.27390578     0.33870338    -0.29330311
 H        0.07883659    -1.48275501    -0.76236435
 H       -0.71377305     1.05251015     0.74943792
 H        1.84665889     0.10998411    -1.51126924
 H        2.83394373     1.79551920     0.00292297
 H        1.62441522     1.44178786     1.24286058
 H        1.13006089     2.17138854    -0.29353095
 H        3.66158713    -0.61802604     0.00069704
 H        2.52257283    -1.94654041    -0.27259488
 H        2.47926869    -1.04802384     1.25079480
 H       -2.47103311    -0.66477877     1.43878383
 H       -2.19536621    -1.53158348    -0.06682992
 H       -3.30415813     1.34094732     0.14824299
 H       -4.26849418    -0.10525235    -0.18252809
 H       -3.06845907     0.45387106    -1.36231496
          16
 (3E)-2-methylpenta-1,3-diene
 C       -1.44000938    -1.36242531     0.00000003
 C       -1.10235636     0.10855422     0.00000005
 C       -2.06560025     1.04201727    -0.00000012
 C        0.30602139     0.50808552     0.00000018
 C        1.36412303    -0.31267746    -0.00000007
 C        2.79406289     0.13686710    -0.00000004
 H       -1.02252064    -1.86517496     0.88033400
 H       -1.02252088    -1.86517489    -0.88033410
 H       -2.52135151    -1.51760443     0.00000016
 H       -1.82793744     2.10135819    -0.00000014
 H       -3.11793942     0.77835464    -0.00000027
 H        0.48333752     1.58373551     0.00000045
 H        1.20546953    -1.38958473    -0.00000038
 H        3.33096129    -0.24386326     0.87854073
 H        2.87324207     1.22798674     0.00000064
 H        3.33096096    -0.24386211    -0.87854152
          24
 (3E)-3,4-dimethylhex-3-ene
 C       -0.52257210    -1.89538921    -0.36528332
 C       -0.55246309    -0.38303987    -0.38134865
 C       -1.96368947     0.17972809    -0.38381627
 C       -2.56250301     0.32469029     1.02768621
 C        0.55246279     0.38303906    -0.38134895
 C        1.96368920    -0.17972895    -0.38381622
 C        2.56250366    -0.32468806     1.02768619
 C        0.52257193     1.89538844    -0.36528491
 H       -1.18738869    -2.28410661     0.41648105
 H        0.46748983    -2.31597076    -0.18716907
 H       -0.89718528    -2.30295805    -1.31444332
 H       -2.60493350    -0.49262663    -0.96891526
 H       -2.00343995     1.14698417    -0.89247236
 H       -1.98988300     1.04276272     1.62319136
 H       -2.55397590    -0.62937093     1.56514242
 H       -3.60032402     0.67147154     0.98176298
 H        2.60493286     0.49262445    -0.96891716
 H        2.00343927    -1.14698616    -0.89247019
 H        1.98988415    -1.04275935     1.62319321
 H        2.55397682     0.62937427     1.56514040
 H        3.60032469    -0.67146928     0.98176298
 H        0.89718743     2.30295644    -1.31444437
 H        1.18738668     2.28410646     0.41648076
 H       -0.46749038     2.31597024    -0.18717341
          16
 (3E)-3-methyl-1,3-pentadiene
 C        0.02639894    -0.33398246    -0.07157314
 C       -0.79177308     0.72933852    -0.13197578
 C       -0.42829407    -1.76009897     0.13622435
 C       -2.28014437     0.77293953     0.04616766
 C        1.48541459    -0.17717637    -0.23773677
 C        2.23016864     0.83532310     0.21207296
 H       -0.33136023     1.69297028    -0.34444920
 H       -0.01569163    -2.17179737     1.06559883
 H       -0.06161664    -2.39948243    -0.67681257
 H       -1.51370153    -1.86242980     0.17572341
 H       -2.76997511     1.18041474    -0.84768426
 H       -2.54915565     1.44142637     0.87466316
 H       -2.72096428    -0.20392636     0.25477123
 H        1.98504231    -0.99711881    -0.75586044
 H        3.29833538     0.87820939     0.02720837
 H        1.80037998     1.65179892     0.78432505
          24
 (3E)-3-methylhept-3-ene
 C        1.43343071    -0.53341965     0.78488635
 C       -0.93275442    -0.18526894    -0.13659298
 C        2.63504060    -0.40912093    -0.17914227
 C        0.22658007     0.26175977     0.36372141
 C       -2.03414583     0.79034032    -0.49971409
 C       -1.25224883    -1.63924510    -0.38642370
 C        3.19157359     1.01257827    -0.30905881
 C       -3.28380619     0.68547239     0.39376676
 H        0.32742938     1.34087332     0.47992569
 H        1.18329075    -1.59267737     0.89807117
 H        1.75315639    -0.18888998     1.77927517
 H        2.33516433    -0.77700374    -1.16825084
 H        3.43120406    -1.07713642     0.17323793
 H       -2.33620218     0.62491687    -1.54417079
 H       -1.64278658     1.81216681    -0.44660758
 H       -2.09721063    -1.97539486     0.22687517
 H       -0.41093479    -2.30298503    -0.18173951
 H       -1.55037780    -1.79053007    -1.43212225
 H        2.44929127     1.69899913    -0.72812812
 H        4.06792802     1.03363681    -0.96474133
 H        3.49724862     1.40814869     0.66668206
 H       -3.75354322    -0.30046852     0.32334512
 H       -4.03276143     1.42807563     0.10034407
 H       -3.02645500     0.85953934     1.44362353
          24
 (3E)-4-methylhept-3-ene
 C       -1.40352901    -0.59956538     0.10513994
 C        0.09985541    -0.73635601    -0.04626427
 C       -2.02006293     0.78849067    -0.08849874
 C        0.89531027     0.30029702    -0.33517129
 C        2.39045168     0.32302635    -0.50433749
 C        0.58354565    -2.15216458     0.15868556
 C       -3.54188580     0.77878099     0.09171314
 C        3.08075670     1.23165219     0.52862107
 H        0.43211556     1.27802265    -0.45700716
 H       -1.88343824    -1.30133462    -0.59551186
 H       -1.68300120    -0.97554603     1.10222607
 H       -1.77392641     1.16447513    -1.08908488
 H       -1.57352115     1.49276931     0.62407569
 H        2.62838813     0.69699265    -1.51062805
 H        2.81704012    -0.68248581    -0.44672030
 H        0.12632195    -2.82867651    -0.57534654
 H        0.28365711    -2.52339315     1.14733601
 H        1.66635918    -2.25665560     0.07800883
 H       -4.02292426     0.10868255    -0.62976387
 H       -3.96568824     1.77813714    -0.04900491
 H       -3.82071536     0.43723440     1.09498565
 H        2.68763361     2.25309431     0.47962220
 H        4.16057656     1.27977193     0.35373928
 H        2.91569142     0.86283860     1.54601770
          18
 (3E,5E)-octa-1,3,5,7-tetraene
 C       -4.30208680    -0.20461339    -0.00000000
 C       -3.10776790     0.40453388    -0.00000001
 C       -1.83599504    -0.28139951    -0.00000001
 C       -0.63430106     0.33872714     0.00000001
 C        0.63430105    -0.33872702     0.00000001
 C        1.83599506     0.28139958     0.00000001
 C        3.10776787    -0.40453391    -0.00000001
 C        4.30208683     0.20461325    -0.00000001
 H       -4.38635462    -1.28760476     0.00000000
 H       -5.22956952     0.35646725    -0.00000000
 H       -3.06651752     1.49333490    -0.00000001
 H       -1.86676866    -1.37089182    -0.00000001
 H       -0.60821321     1.42852269     0.00000001
 H        0.60821318    -1.42852257     0.00000002
 H        1.86676874     1.37089189     0.00000000
 H        3.06651739    -1.49333492    -0.00000001
 H        5.22956949    -0.35646748    -0.00000001
 H        4.38635475     1.28760461    -0.00000000
          24
 (3E)-5-methylhept-3-ene
 C       -1.20379937     0.54878200    -0.39252459
 C       -2.37472110    -0.12739369     0.36416327
 C        0.07267748    -0.24959012    -0.26777490
 C       -1.06320922     2.01094405     0.04688249
 C       -2.74180645    -1.53154726    -0.12735121
 C        1.21499243     0.13436073     0.30192646
 C        2.45655746    -0.70912679     0.39664041
 C        3.66220135    -0.07381824    -0.31690880
 H        0.03133869    -1.25305626    -0.69256015
 H        1.29893027     1.13386712     0.72757207
 H       -1.47896844     0.54592383    -1.45995417
 H       -2.12616463    -0.16356329     1.43287350
 H       -3.25511311     0.52186453     0.27345821
 H       -0.26241435     2.51901699    -0.49900774
 H       -1.99489486     2.55607735    -0.13489498
 H       -0.84075010     2.08603767     1.11725649
 H       -1.93299033    -2.24886675     0.04088570
 H       -3.62646154    -1.90744813     0.39653610
 H       -2.96869807    -1.52977443    -1.19988258
 H        2.71588685    -0.85992384     1.45447647
 H        2.25983183    -1.70416670    -0.01982662
 H        3.88480684     0.91767099     0.09265877
 H        4.55900211    -0.69134980    -0.20303373
 H        3.46408201     0.04660589    -1.38672401
          24
 (3E)-6-methylhept-3-ene
 C        2.01843146     0.12470293    -0.34146863
 C        1.01779336    -0.89933979     0.24370105
 C        1.63487099     1.56398898     0.02544993
 C        3.44852221    -0.19671331     0.11184819
 C       -0.36981394    -0.78936096    -0.32202778
 C       -1.47911876    -0.54815091     0.37605601
 C       -2.86472376    -0.43816652    -0.19596641
 C       -3.50942743     0.93388705     0.06514195
 H       -0.45132188    -0.92550180    -1.40258665
 H       -1.40039777    -0.40842509     1.45606462
 H        1.98190227     0.03177054    -1.43692334
 H        0.98444739    -0.79019065     1.33598487
 H        1.40818009    -1.90807386     0.04339328
 H        2.31337811     2.28522284    -0.44227265
 H        1.68748579     1.71410111     1.11103856
 H        0.61470945     1.79839992    -0.29176620
 H        4.16900439     0.50676566    -0.31890894
 H        3.74607191    -1.20777454    -0.18682269
 H        3.53625675    -0.13290673     1.20333777
 H       -3.50494107    -1.21539803     0.24561198
 H       -2.83480202    -0.63619451    -1.27393461
 H       -3.55982449     1.14785897     1.13840617
 H       -4.52898655     0.97280054    -0.33166209
 H       -2.92921809     1.73414752    -0.40524608
          21
   (3E)-hept-3-ene
 C        1.26165017    -0.91879264    -0.30656172
 C        2.49238997    -0.35456003     0.43609426
 C        0.06142727    -0.01285296    -0.28576521
 C       -2.29940944     0.61040841     0.34975339
 C        3.07181045     0.92033361    -0.18627314
 C       -1.09283483    -0.28523996     0.32202807
 C       -3.53685463    -0.03905641    -0.29333895
 H        0.16247447     0.94005821    -0.80642972
 H       -1.20267375    -1.24193248     0.83717854
 H        0.99087211    -1.88518123     0.13500200
 H        1.55050620    -1.12061631    -1.34897549
 H        2.21871143    -0.16294169     1.48102089
 H        3.26864186    -1.12975109     0.45512840
 H       -2.54026215     0.86686729     1.39147454
 H       -2.06913400     1.55485692    -0.15734746
 H        2.35491411     1.74703498    -0.15881287
 H        3.96928891     1.24635319     0.34900802
 H        3.35086533     0.75710364    -1.23379407
 H       -3.79263099    -0.97970536     0.20668592
 H       -4.40766189     0.62125847    -0.22877611
 H       -3.35595801    -0.26372075    -1.34925266
          14
 (3E)-hexa-1,3,5-triene
 C        0.60510146    -0.29769670    -0.00000001
 C       -0.60510146     0.29769671    -0.00000001
 C        1.86614431     0.41236932    -0.00000001
 C       -1.86614431    -0.41236931    -0.00000000
 C        3.06984884    -0.17577142     0.00000001
 C       -3.06984884     0.17577141     0.00000001
 H        0.65730743    -1.38648301    -0.00000002
 H       -0.65730742     1.38648302     0.00000000
 H        1.80510227     1.50015979    -0.00000001
 H       -1.80510226    -1.50015979    -0.00000001
 H        3.98771976     0.40101329     0.00000002
 H        3.17283383    -1.25718152     0.00000002
 H       -3.98771976    -0.40101332     0.00000001
 H       -3.17283385     1.25718151     0.00000002
          24
    (3E)-octa-3-ene
 C       -1.97392123     0.77866085    -0.18894128
 C       -0.71073564     1.53921528     0.26440091
 C       -2.03652061    -0.67047825     0.30636336
 C        0.55881202     1.00895954    -0.34191235
 C       -3.28715359    -1.41333776    -0.17269590
 C        1.60568459     0.53394580     0.33201416
 C        2.87127345     0.00303945    -0.28085559
 C        3.14020962    -1.46612956     0.08732095
 H        0.60264051     1.02631348    -1.43313306
 H        1.56222196     0.51160681     1.42278019
 H       -2.86050695     1.32153489     0.16416640
 H       -2.02724084     0.79131486    -1.28676554
 H       -0.63722667     1.51276121     1.35909328
 H       -0.82786549     2.59615623    -0.01472015
 H       -2.00423900    -0.67542330     1.40445563
 H       -1.13772894    -1.20504752    -0.02366840
 H       -4.20141479    -0.91567694     0.17056575
 H       -3.30922558    -2.44247370     0.20010870
 H       -3.32753890    -1.45547894    -1.26715477
 H        3.72352905     0.61010545     0.05694003
 H        2.82606487     0.11115923    -1.37100537
 H        3.20151095    -1.59534483     1.17349803
 H        4.08378055    -1.81492268    -0.34452942
 H        2.33708579    -2.11382583    -0.27843147
          24
 3-Ethyl-2-methylpent-2-ene
 C        0.10471089    -0.08271594     0.38644547
 C        1.05882695    -1.25169047     0.54521421
 C        0.73255838     1.27788877     0.67162320
 C       -1.18845232    -0.21680207     0.03761037
 C        2.16293405    -1.31957029    -0.52650326
 C        1.04880703     2.11163921    -0.58430563
 C       -1.86181646    -1.52739087    -0.30170252
 C       -2.14788395     0.94826385    -0.06378476
 H        1.53926932    -1.16814929     1.53062137
 H        0.52160590    -2.20236875     0.55786928
 H        0.08570799     1.86616884     1.33278882
 H        1.66272608     1.12594171     1.23191502
 H        2.78878699    -0.42180554    -0.52062192
 H        2.81887699    -2.17920934    -0.35292565
 H        1.73100292    -1.41858304    -1.52767761
 H        0.13983168     2.34262446    -1.14726868
 H        1.52670938     3.05933426    -0.31249983
 H        1.72338567     1.57614202    -1.25886604
 H       -2.64498680    -1.76425752     0.43150520
 H       -2.36822751    -1.45100162    -1.27297326
 H       -1.18336890    -2.37861968    -0.35403344
 H       -1.74295973     1.88679793     0.31568025
 H       -2.45362842     1.11493917    -1.10567559
 H       -3.06936644     0.73095110     0.49234238
          26
 3-Ethyl-2-methylpentane
 C       -0.12749217    -0.08877118    -0.30230174
 C        1.38716201    -0.43948683    -0.32379593
 C       -0.48515490     1.03701377     0.70594764
 C       -0.98078409    -1.35774788    -0.09656244
 C        2.23356730     0.71011347    -0.89162195
 C        1.93984831    -0.89692055     1.03600849
 C       -1.41441416     2.11892285     0.13868933
 C       -2.48877752    -1.17064767    -0.29994551
 H       -0.35825466     0.28741713    -1.31053941
 H        1.49315889    -1.28544974    -1.01821325
 H       -0.94061497     0.59624933     1.60197989
 H        0.42837756     1.52968836     1.05612052
 H       -0.62679921    -2.13072698    -0.79153363
 H       -0.80702333    -1.75430456     0.91217298
 H        2.20638035     1.59531575    -0.24624004
 H        3.28310769     0.41082873    -0.98533634
 H        1.88135856     1.01108639    -1.88435623
 H        1.39989605    -1.76327315     1.42920646
 H        2.99387150    -1.18024776     0.94465643
 H        1.88149910    -0.09891376     1.78435494
 H       -2.36324072     1.70154286    -0.21123338
 H       -1.64311096     2.87987139     0.89262264
 H       -0.94615089     2.62556419    -0.71267631
 H       -2.71006044    -0.77170120    -1.29646632
 H       -3.01473967    -2.12598374    -0.20106652
 H       -2.91914964    -0.48483476     0.43640211
          24
 3-Ethyl-3-methylpent-1-ene
 C       -0.04139347    -0.29644292     0.35072944
 C       -1.52829828    -0.73910772     0.18864155
 C        0.72447392    -0.54305340    -0.97123287
 C        0.56142000    -1.14766672     1.49149602
 C       -0.03081486     1.15342185     0.79517134
 C       -2.31526285    -0.07142917    -0.94369146
 C        2.25298314    -0.41567639    -0.90444213
 C        0.34862941     2.23217168     0.11419894
 H       -1.54173306    -1.82846965     0.04942386
 H       -2.04313252    -0.54964323     1.13971871
 H        0.47126190    -1.55285775    -1.32085248
 H        0.34272766     0.13854972    -1.73893727
 H        1.57694904    -0.83111424     1.74405719
 H       -0.04675613    -1.06259473     2.39875017
 H        0.59433629    -2.20647392     1.21052010
 H       -0.41119690     1.29874870     1.80816352
 H       -1.92663321    -0.34497470    -1.92928501
 H       -3.36512056    -0.37981698    -0.91023873
 H       -2.28172173     1.01920955    -0.86112091
 H        2.69832504    -1.19697781    -0.28155591
 H        2.68579720    -0.51153893    -1.90558229
 H        2.56267417     0.55081819    -0.49716753
 H        0.28319365     3.22301577     0.55249996
 H        0.73754993     2.18356945    -0.89757449
          22
 3-Ethyl-3-methylpent-1-yne
 C        0.00716822     0.15153141     0.37985533
 C       -1.45232750     0.68886083     0.46993657
 C        0.81365162     0.96295824    -0.67450944
 C        0.65191403     0.28450643     1.78005734
 C       -2.28596522     0.59769139    -0.81142432
 C        2.28425575     0.56381058    -0.83174487
 C       -0.01929531    -1.26753123     0.00234732
 C       -0.04363210    -2.43234608    -0.29899686
 H       -1.39792125     1.73305576     0.80437684
 H       -1.96147111     0.13394913     1.26657764
 H        0.74434188     2.02318122    -0.39730434
 H        0.31724760     0.85968626    -1.64432920
 H        1.65520205    -0.14620241     1.80468204
 H        0.04784557    -0.23341679     2.53046981
 H        0.72080937     1.34068225     2.06360068
 H       -1.89533143     1.24055982    -1.60575877
 H       -3.31599873     0.91155308    -0.61514419
 H       -2.31219185    -0.42895824    -1.18879873
 H        2.86610743     0.76811063     0.07194015
 H        2.74432693     1.12533667    -1.65086067
 H        2.37742317    -0.50231413    -1.06008555
 H       -0.06374707    -3.46100396    -0.56417141
          26
 3-Ethyl-3-methylpentane
 C        0.15378487    -0.17821914     0.03039316
 C        1.51543166    -0.70676151    -0.50906812
 C        0.05516512     1.33524732    -0.30055197
 C       -0.94235127    -1.00490697    -0.70940469
 C        0.08340492    -0.40457925     1.55192912
 C        2.79221432     0.01260606    -0.05467169
 C       -1.27757150     2.04877523    -0.03810156
 C       -2.32146613    -1.15109404    -0.04858072
 H        1.47535009    -0.68670918    -1.60687274
 H        1.59536559    -1.76637606    -0.23229522
 H        0.31413260     1.46832099    -1.36021659
 H        0.83468890     1.85862146     0.26579954
 H       -0.54959637    -2.01829733    -0.86458185
 H       -1.06589140    -0.58332026    -1.71612794
 H        0.89568261     0.11687398     2.06790687
 H        0.16532762    -1.47004002     1.79612913
 H       -0.85568225    -0.04247318     1.97911981
 H        2.83023887     1.04872942    -0.40310901
 H        3.67263773    -0.49791326    -0.45872487
 H        2.89561470     0.02237248     1.03503919
 H       -2.07384346     1.68967631    -0.69596812
 H       -1.16768280     3.12302695    -0.22097792
 H       -1.61527396     1.92888514     0.99628413
 H       -2.25680023    -1.68817275     0.90249694
 H       -2.98522640    -1.72818800    -0.70136217
 H       -2.80692128    -0.19239088     0.14686129
          24
 3-Ethyl-4-methylpent-1-ene
 C        0.18795297     0.02485688    -0.27453905
 C       -1.32059451     0.41732253    -0.19494369
 C        0.51241723    -1.32998692     0.39533192
 C       -2.19179462    -0.47694652    -1.09044204
 C       -1.87784514     0.45613548     1.23665461
 C        1.06093046     1.11897109     0.28607382
 C        1.90684449    -1.85949868     0.04290463
 C        1.87943697     1.89337190    -0.42162672
 H        0.42513883    -0.06720380    -1.34418262
 H       -1.38197831     1.43671444    -0.59879324
 H        0.42792882    -1.22629323     1.48445859
 H       -0.23773511    -2.07247012     0.10012551
 H       -2.22000693    -1.51199377    -0.73288544
 H       -3.22467546    -0.11285421    -1.10907798
 H       -1.82332018    -0.48919045    -2.12192957
 H       -1.29545968     1.11533658     1.88770492
 H       -2.90871063     0.82575175     1.23362326
 H       -1.89047770    -0.54014920     1.69153964
 H        0.99827533     1.27032592     1.36442151
 H        2.68704159    -1.14950078     0.33372887
 H        2.10755082    -2.80986222     0.54769189
 H        2.00185334    -2.02855656    -1.03582950
 H        2.47478445     2.67371691     0.04187720
 H        1.98628606     1.77828873    -1.49735412
          19
 3-Ethylcyclopent-1-ene
 C       -0.28618708    -0.23420782     0.39584737
 C        0.32694424     1.13198584    -0.02521522
 C        1.86359673     0.92377425    -0.04583872
 C       -1.60351599    -0.58494202    -0.31418906
 C        0.84644548    -1.19827372     0.10980331
 C        1.99949603    -0.57853028    -0.13515928
 C       -2.75749521     0.36170984     0.03234748
 H       -0.48801313    -0.23486507     1.48015733
 H        0.02115337     1.95504035     0.62575925
 H       -0.01793687     1.37582835    -1.03715078
 H        2.33895397     1.30000472     0.87168147
 H        2.34805639     1.44989350    -0.87670608
 H       -1.88715101    -1.61246408    -0.05085258
 H       -1.43289639    -0.58287587    -1.39912873
 H        0.70644464    -2.27474585     0.13894088
 H        2.94606604    -1.07054365    -0.33418183
 H       -2.95747373     0.36049838     1.11007065
 H       -3.67990243     0.06666016    -0.47785247
 H       -2.53241832     1.39273615    -0.26024727
          24
 3-Ethylhex-1-ene
 C       -0.30211783    -0.14440538     0.03749377
 C        0.93103957    -0.83358151     0.69142751
 C       -0.46832184     1.31411335     0.52675451
 C        2.20885575    -0.83052351    -0.16520618
 C       -1.55337123    -0.93819853     0.31182738
 C       -1.51015189     2.11813820    -0.25612337
 C        2.79990651     0.55006602    -0.47181233
 C       -2.33969905    -1.49816942    -0.60348232
 H       -0.14974731    -0.12620872    -1.05114120
 H        1.13761751    -0.36438034     1.66326460
 H        0.68030959    -1.87854686     0.90726065
 H       -0.73975910     1.29321398     1.59137469
 H        0.50057251     1.82237752     0.47373503
 H        2.96703778    -1.43350792     0.35035715
 H        2.00090326    -1.35189025    -1.10922217
 H       -1.80494436    -1.05266288     1.36821950
 H       -2.49397024     1.64114035    -0.21458455
 H       -1.60719242     3.13276243     0.14317527
 H       -1.22955268     2.20216861    -1.31245103
 H        3.02214610     1.10155920     0.44889701
 H        3.73397766     0.45625150    -1.03539194
 H        2.11848912     1.16283080    -1.07049367
 H       -3.22248660    -2.06763800    -0.33066036
 H       -2.12888340    -1.41121865    -1.66627859
          24
 3-Ethylhex-3-ene
 C        0.29626368    -0.09859689     0.30862412
 C        0.57197879     1.37470650     0.51918720
 C        1.42032677    -1.05717718     0.68101670
 C       -0.85650400    -0.59134501    -0.16223480
 C       -2.09363140     0.13596689    -0.61270172
 C        1.68307728     1.95292681    -0.37659679
 C        2.24091174    -1.55755663    -0.52223689
 C       -3.32548973    -0.21800739     0.23949380
 H        0.86265999     1.52326451     1.56926568
 H       -0.33978918     1.96004271     0.37264553
 H        0.99630641    -1.92689335     1.19653562
 H        2.09370690    -0.57353284     1.39958919
 H       -0.93919609    -1.67884399    -0.22886027
 H       -2.30318172    -0.13616221    -1.65728501
 H       -1.94455581     1.21976758    -0.60777136
 H        2.64446186     1.46175884    -0.19812136
 H        1.81812826     3.02167408    -0.18052238
 H        1.43614169     1.83091716    -1.43610705
 H        1.59870469    -2.08915996    -1.23126179
 H        3.03038826    -2.24439762    -0.19814834
 H        2.71379025    -0.73192921    -1.06206125
 H       -3.50892909    -1.29808530     0.23608859
 H       -4.22519146     0.27578410    -0.14202001
 H       -3.18252227     0.08928202     1.28036537
          26
   3-Ethylhexane
 C       -0.29361764    -0.31646345    -0.05587253
 C        0.94496672    -1.12223258     0.40864190
 C       -0.41688881     1.04704266     0.67800024
 C       -1.55989760    -1.18477214     0.10978388
 C        2.25856915    -0.82968105    -0.33822345
 C       -0.85894127     2.21838047    -0.20868983
 C       -2.87419122    -0.56014435    -0.37023110
 C        2.83691585     0.58076693    -0.17417535
 H       -0.17330011    -0.11382057    -1.13120995
 H        1.09117008    -0.97154617     1.48771707
 H        0.73549777    -2.19224003     0.28418231
 H       -1.11501915     0.93807705     1.51904044
 H        0.54457699     1.30632111     1.13150473
 H       -1.40283320    -2.12689471    -0.43107167
 H       -1.65661641    -1.45968271     1.16998957
 H        3.00939669    -1.55599220    -0.00133681
 H        2.10547114    -1.03203254    -1.40713852
 H       -1.83097242     2.03811224    -0.67632008
 H       -0.93486950     3.14498970     0.37032319
 H       -0.13676402     2.39119333    -1.01512105
 H       -2.81526868    -0.26845761    -1.42506927
 H       -3.69877720    -1.27377055    -0.27044979
 H       -3.14287003     0.32956778     0.20738489
 H        3.00361672     0.82385073     0.88147677
 H        3.80045253     0.66446920    -0.68786360
 H        2.17756818     1.34751888    -0.59225346
          21
 3-Ethylpent-1-ene
 C       -0.08541086    -0.12369963     0.11939769
 C       -1.45075308    -0.70707207    -0.31813395
 C        0.09797372     1.33809444    -0.34681365
 C        1.02715226    -0.99537958    -0.40267965
 C       -2.67003232    -0.05799304     0.34708960
 C        1.35668366     2.01230631     0.20829681
 C        1.89275352    -1.68356198     0.33660862
 H       -0.04657518    -0.14131517     1.21853357
 H       -1.53935498    -0.62809679    -1.41050346
 H       -1.45145397    -1.77970631    -0.09097529
 H        0.12203803     1.35602132    -1.44547234
 H       -0.78009544     1.92340142    -0.05213426
 H        1.09507552    -1.05514199    -1.49088007
 H       -2.77857107     0.99681897     0.07760158
 H       -3.59102736    -0.56745033     0.04592930
 H       -2.60098033    -0.11694024     1.43928299
 H        2.26121668     1.46882236    -0.08037592
 H        1.44631286     3.04023664    -0.15722386
 H        1.33142145     2.04991537     1.30340280
 H        2.66275772    -2.30427512    -0.11047887
 H        1.86453005    -1.65488295     1.42286533
          19
 3-Ethylpent-1-yne
 C       -0.09959478    -0.09639588     0.28066569
 C       -1.41480879    -0.74629356    -0.22099065
 C        0.20414752     1.25590121    -0.40781256
 C       -2.68225273     0.03175356     0.14703583
 C        1.43625631     1.96857564     0.15537275
 C        1.01410731    -1.03132663     0.10932750
 C        1.91638329    -1.80963844    -0.05628121
 H       -0.21350478     0.09561965     1.35888068
 H       -1.35029258    -0.87269807    -1.30866446
 H       -1.47609005    -1.75535113     0.20052215
 H        0.33404999     1.07653214    -1.48216855
 H       -0.67169402     1.90452483    -0.29922810
 H       -2.72066393     1.01524981    -0.33061828
 H       -3.57409354    -0.51867866    -0.16836646
 H       -2.75279003     0.18357110     1.23022864
 H        2.33142864     1.34924141     0.04840669
 H        1.61237373     2.91509037    -0.36502608
 H        1.31011816     2.19288777     1.22073543
 H        2.71519116    -2.49674884    -0.19182769
          21
 3-Ethylpent-2-ene
 C        0.13584986    -0.15622187     0.36783776
 C        0.12630138     1.34868370     0.52633713
 C       -1.17461768    -0.87644913     0.65886172
 C        1.21098618    -0.87090918     0.01289224
 C       -0.78752726     2.09226324    -0.46517264
 C       -1.97788102    -1.25070328    -0.60064631
 C        2.58847746    -0.39448995    -0.34998274
 H       -0.20756506     1.58470264     1.54721262
 H        1.13977890     1.74985835     0.44096132
 H       -0.96455324    -1.79429951     1.22044956
 H       -1.79924476    -0.25456079     1.31220003
 H        1.09158508    -1.95507632    -0.02915620
 H       -1.83436545     1.79390786    -0.35373206
 H       -0.73414166     3.17349181    -0.30086982
 H       -0.49018379     1.89143834    -1.49944849
 H       -1.39466742    -1.91556711    -1.24531944
 H       -2.90644079    -1.76647100    -0.33257487
 H       -2.24162573    -0.36827711    -1.19093680
 H        3.34084292    -0.81494399     0.33006542
 H        2.86201595    -0.73280719    -1.35781190
 H        2.69083372     0.69246912    -0.32856882
          15
 3-Methylbut-1-ene
 C        2.11720929     0.00000001    -0.17075359
 C        0.92062604     0.00000007     0.40914561
 C       -0.40376320     0.00000000    -0.30843250
 C       -1.20871081     1.26696455     0.03433202
 C       -1.20871069    -1.26696462     0.03433206
 H        2.22653262    -0.00000008    -1.25235996
 H        3.03562054     0.00000005     0.40747175
 H        0.85708040     0.00000016     1.49907514
 H       -0.20494324    -0.00000001    -1.38828027
 H       -2.16971545    -1.27355218    -0.49130246
 H       -1.41744498    -1.31806045     1.10955681
 H       -0.65978907    -2.17185741    -0.24301338
 H       -2.16971557     1.27355200    -0.49130248
 H       -0.65978928     2.17185739    -0.24301345
 H       -1.41744510     1.31806040     1.10955678
          13
 3-Methylbut-1-yne
 C       -0.45615972     0.00000036    -0.39374158
 C       -1.12487105    -1.27396486     0.16061785
 C       -1.12495729     1.27391618     0.16062715
 C        0.98065646     0.00004824    -0.11476188
 C        2.15779635     0.00002173     0.13146892
 H       -0.58386775     0.00000001    -1.48537469
 H       -2.19012759    -1.28267912    -0.09178358
 H       -1.02921415    -1.31524495     1.25005725
 H       -0.66273365    -2.17353522    -0.25434681
 H       -0.66288039     2.17352070    -0.25433053
 H       -1.02930354     1.31519451     1.25006678
 H       -2.19021420     1.28256053    -0.09177459
 H        3.19908293    -0.00007414     0.34175958
          16
 3-Methylpent-1-yne
 C        0.06054494    -0.23528886     0.35463248
 C       -0.94205653     0.76462925    -0.27428204
 C       -0.12518429    -1.67721837    -0.16160843
 C       -2.40630186     0.48491168     0.07771736
 C        1.43436090     0.21505039     0.12653510
 C        2.55895972     0.58688256    -0.08203720
 H       -0.11413728    -0.23998623     1.44082130
 H       -0.80685295     0.75642526    -1.36278905
 H       -0.67298967     1.77217633     0.06086482
 H        0.61122005    -2.34668292     0.29041595
 H        0.00539209    -1.71555259    -1.24778971
 H       -1.12243197    -2.05439237     0.08066520
 H       -2.75090276    -0.47391123    -0.32110769
 H       -3.05595991     1.26303248    -0.33479502
 H       -2.55696032     0.46880452     1.16329455
 H        3.55385162     0.91544280    -0.25724923
          25
 (3R)-3-methyl-1-(propan-2-yl)cyclopent-1-ene
 C        2.88543655    -0.99786666     0.20290157
 C        2.01055781     0.04721492    -0.51341677
 C        0.66181847    -0.51297380    -0.90629763
 C       -0.34988897    -0.03145883    -0.17912671
 C        0.15570585     0.97725608     0.84026567
 C        1.61324343     1.24891232     0.39039686
 C       -1.79919807    -0.43289184    -0.29174887
 C       -2.33355051    -1.01639814     1.03011045
 C       -2.68036531     0.74082628    -0.76243308
 H        3.06677488    -1.86846195    -0.43689649
 H        3.85832947    -0.57535109     0.47759918
 H        2.39864482    -1.35457687     1.11744343
 H        2.56531729     0.39735333    -1.39412840
 H        0.55612730    -1.27569291    -1.67342450
 H       -0.44331843     1.89475079     0.86918498
 H        0.10956411     0.55572355     1.85406304
 H        2.29811309     1.38072364     1.23358847
 H        1.64467462     2.17225412    -0.19658291
 H       -1.86015229    -1.22012538    -1.05452281
 H       -3.36763779    -1.35722996     0.91182433
 H       -1.73006689    -1.86787105     1.35990422
 H       -2.32217799    -0.26620625     1.82847874
 H       -2.32320433     1.14520022    -1.71443345
 H       -3.71727454     0.41464357    -0.89742852
 H       -2.68355700     1.55553113    -0.03014023
          24
  3-Methyl-4-methylidenehexane
 C        0.93988730     0.58133907     0.14344157
 C        1.47119920    -0.73945271    -0.45544510
 C       -0.55063093     0.54903964     0.44807442
 C        1.29759663     1.77432123    -0.76528657
 C       -1.52905794     0.31939754    -0.69597200
 C        1.42970659    -1.92151359     0.51791318
 C       -2.12008149    -1.10208760    -0.73422001
 C       -0.99892909     0.74325521     1.68992102
 H        1.45648457     0.73653937     1.10013162
 H        0.90906226    -0.98188118    -1.36680006
 H        2.50680812    -0.57567480    -0.77998358
 H        0.93195951     2.71494153    -0.34221965
 H        2.38382544     1.85211589    -0.88205695
 H        0.86852920     1.66744936    -1.76733113
 H       -2.35363598     1.03593470    -0.60712447
 H       -1.04680106     0.52948272    -1.65650655
 H        0.41449479    -2.10832063     0.88055194
 H        1.79468676    -2.83827218     0.04383771
 H        2.05820739    -1.72756497     1.39448477
 H       -2.63977720    -1.33109304     0.20102916
 H       -2.83804830    -1.20074045    -1.55540749
 H       -1.34361929    -1.85957847    -0.87584453
 H       -0.32295869     0.89354203     2.52631646
 H       -2.06112335     0.76058141     1.91964261
          16
 3-Methylcyclopentane
 C        0.77970174    -0.01392575     0.41913306
 C       -0.12557303    -1.20441314    -0.00341298
 C       -1.57144579    -0.64729028    -0.04734449
 C       -0.08997611     1.18349508     0.09451192
 C       -1.35223131     0.84419305    -0.16173115
 C        2.15257238    -0.00559092    -0.26365179
 H        0.94832927    -0.04264859     1.50757853
 H       -0.02069854    -2.06928651     0.65752442
 H        0.16741381    -1.52895395    -1.00866755
 H       -2.12990355    -0.88540927     0.86965678
 H       -2.15736038    -1.06091522    -0.87639434
 H        0.29657088     2.19812338     0.11011133
 H       -2.15549574     1.53864072    -0.38578560
 H        2.71919008    -0.91116317    -0.02072215
 H        2.75092509     0.85570235     0.05323293
 H        2.04516056     0.04288129    -1.35309279
          16
 3-Methylenepent-1-ene
 C        1.40419336     0.18642910     0.46159797
 C       -0.04825166     0.50756201     0.17790691
 C        1.97814357    -0.89023889    -0.47499659
 C       -1.01284354    -0.57828554     0.44143063
 C       -0.43135962     1.71117230    -0.26368213
 C       -2.11983255    -0.83377618    -0.25893831
 H        1.49508022    -0.16153092     1.50045890
 H        2.00190875     1.10060576     0.38470768
 H        3.01818733    -1.11638120    -0.21980489
 H        1.40376405    -1.81975900    -0.41031174
 H        1.94727247    -0.55451048    -1.51643707
 H       -0.76210741    -1.23262093     1.27737811
 H        0.29030148     2.49646629    -0.46585277
 H       -1.47657318     1.95385414    -0.42383829
 H       -2.78953675    -1.64240344     0.01413651
 H       -2.39033007    -0.24848389    -1.13249040
          24
 3-Methylhept-1-ene
 C       -0.23994318    -0.28422250     0.68245315
 C        1.29047902    -0.40789490     0.46211142
 C       -1.11629510    -0.40787298    -0.57279697
 C       -2.62608290    -0.35681146    -0.28313401
 C        1.69725499    -1.79891870    -0.06028490
 C        1.82570789     0.67749803    -0.43714101
 C       -3.12653089     0.99279311     0.24549210
 C        2.62525107     1.66842832    -0.05228509
 H       -0.43099186     0.67981543     1.16752391
 H       -0.54226817    -1.05888939     1.40150688
 H        1.75526361    -0.27490943     1.44808356
 H       -0.86434469     0.39104175    -1.28255993
 H       -0.89449799    -1.35314587    -1.08260976
 H       -3.16668332    -0.59798214    -1.20692771
 H       -2.88311750    -1.14859885     0.43360814
 H        1.33206484    -1.97248060    -1.07788985
 H        2.78652603    -1.90051866    -0.08137320
 H        1.29311437    -2.59091784     0.57983953
 H        1.52571794     0.61926576    -1.48379270
 H       -2.88110862     1.80327039    -0.45052329
 H       -4.21349796     0.98467947     0.37566871
 H       -2.68275287     1.24338725     1.21397515
 H        2.98014429     2.42310605    -0.74693843
 H        2.95909210     1.76462773     0.97797970
          21
 3-Methylhex-1-ene
 C       -0.58011375    -0.18070069    -0.26980420
 C        0.49510760     0.80564225     0.24707501
 C        1.87423906     0.72124491    -0.44566997
 C       -0.17707257    -1.65935829    -0.11988015
 C       -1.88703207     0.07349761     0.43616453
 C        2.91038226    -0.14087401     0.28777099
 C       -3.00983028     0.49451735    -0.13861880
 H       -0.72895248     0.02373632    -1.33929326
 H        0.62055847     0.66620712     1.33021014
 H        0.08924662     1.81582880     0.12160394
 H        2.28159308     1.73457284    -0.54185003
 H        1.74679121     0.35591404    -1.47324473
 H       -0.97751530    -2.31371522    -0.47864375
 H        0.01531239    -1.91162846     0.92967975
 H        0.72564120    -1.89004909    -0.69274489
 H       -1.87751503    -0.11225180     1.51187213
 H        3.10053719     0.25348459     1.29237984
 H        3.86476925    -0.15226152    -0.24922214
 H        2.58063901    -1.17759070     0.40062794
 H       -3.91910431     0.66003222     0.43038060
 H       -3.06506203     0.69071659    -1.20648061
          19
 3-Methylhex-1-yne
 C       -0.66770228     0.32893702     0.75248270
 C        0.83708859     0.60606304     0.50019838
 C       -1.45535001    -0.17995674    -0.45998036
 C        1.07837346     1.73119125    -0.52797167
 C       -2.91000765    -0.51229075    -0.11221757
 C        1.55144373    -0.61418508     0.11935774
 C        2.13646811    -1.61578234    -0.19946915
 H       -0.74859067    -0.40404418     1.56452395
 H       -1.12181931     1.25739171     1.12382522
 H        1.25772099     0.94380548     1.45780004
 H       -0.95781806    -1.07052625    -0.86161217
 H       -1.43834393     0.57099007    -1.25902754
 H        0.73008290     1.44277416    -1.52294754
 H        2.14413559     1.96309067    -0.60199861
 H        0.54723063     2.63965561    -0.22519885
 H       -2.96487698    -1.29054057     0.65727033
 H       -3.45655503    -0.87263911    -0.98946925
 H       -3.43936179     0.36769066     0.27088618
 H        2.65759856    -2.49923420    -0.47610293
          24
 3-Methylideneheptane
 C        1.39415966    -0.52946901     0.71692599
 C       -0.10506571    -0.45046484     1.07757537
 C        1.89992520     0.59854513    -0.18928704
 C       -1.03316791    -0.55238881    -0.12266877
 C       -1.67420699     0.72586966    -0.61791416
 C        3.40183729     0.50008562    -0.47501295
 C       -2.79925666     1.22717930     0.30644768
 C       -1.27907475    -1.72542525    -0.70870802
 H        1.97512324    -0.52852327     1.64924737
 H        1.58933661    -1.49481220     0.23214525
 H       -0.29126614     0.48795469     1.61440344
 H       -0.32980442    -1.25899481     1.78258150
 H        1.67895581     1.56808145     0.27792102
 H        1.34831637     0.57952630    -1.13701345
 H       -2.08030341     0.56614604    -1.62289824
 H       -0.91219433     1.51144862    -0.70440014
 H        3.98577428     0.54822581     0.45117362
 H        3.74029366     1.31365661    -1.12459933
 H        3.64789409    -0.44574750    -0.97068010
 H       -3.60358830     0.48787666     0.37228995
 H       -3.22443773     2.16278142    -0.07078335
 H       -2.43505853     1.41391671     1.32195961
 H       -0.85038633    -2.65256263    -0.33812207
 H       -1.91862232    -1.80536731    -1.58270099
          16
 3-Methylpenta-1,2-diene
 C        1.07942800     0.55095197     0.61899877
 C       -0.07671197    -0.32243027     0.15892177
 C        2.15843361     0.75958877    -0.45692831
 C        0.20702222    -1.78816688    -0.09615879
 C       -1.27314623     0.17665035    -0.00581322
 C       -2.46645649     0.67796704    -0.16152983
 H        0.69036535     1.52242482     0.93752768
 H        1.53962680     0.08723108     1.50303542
 H        2.96346884     1.39619396    -0.07614047
 H        1.73505608     1.24113606    -1.34399061
 H        2.60762620    -0.18765191    -0.77121988
 H       -0.69784611    -2.32404806    -0.38900699
 H        0.61485323    -2.26322384     0.80530081
 H        0.95206909    -1.91772928    -0.89003758
 H       -2.79236906     1.09862981    -1.11026076
 H       -3.19030867     0.69739227     0.65026746
          16
 3-Methylpenta-1,4-diene
 C       -0.00285711     0.50769917    -0.33943035
 C       -0.01070295     1.95508123     0.20243052
 C       -1.39552417    -0.08326492    -0.26062133
 C        1.03095712    -0.31743555     0.37938763
 C       -1.71912344    -1.29513112     0.18111959
 C        2.07512194    -0.91197396    -0.18974990
 H        0.27652127     0.55703822    -1.40274877
 H       -0.74982552     2.56562944    -0.32695641
 H       -0.26502029     1.97034627     1.26775134
 H        0.97123770     2.42089312     0.07946522
 H       -2.18623850     0.58047152    -0.61179379
 H        0.88855510    -0.40157826     1.45725148
 H       -2.74989700    -1.63394095     0.19719325
 H       -0.96982351    -1.99788680     0.53171256
 H        2.79695990    -1.47940914     0.38887155
 H        2.25101103    -0.85478237    -1.26088483
          25
 Non-3-yne
 C        0.97753751     0.65307873     0.43900660
 C        0.16638383    -0.23158759    -0.53303676
 C       -1.24855136    -0.31486522    -0.18136037
 C        2.45547170     0.80795616     0.05256056
 C       -2.41066731    -0.37230133     0.13367448
 C        3.28886765    -0.47610437     0.16241662
 C       -3.82634028    -0.43005925     0.48971547
 C        4.76978901    -0.25159532    -0.15981642
 C       -4.70412216     0.49516697    -0.37372020
 H        0.50545382     1.64114759     0.47760953
 H        0.89789653     0.23462156     1.44995299
 H        0.26950390     0.16808162    -1.55177940
 H        0.59207503    -1.24255997    -0.56221939
 H        2.90521392     1.57345135     0.69863088
 H        2.52558339     1.20037451    -0.97216876
 H        2.88789804    -1.24415483    -0.51043475
 H        3.19138435    -0.88114568     1.17872585
 H       -4.18505346    -1.46371097     0.39717806
 H       -3.94795566    -0.16436209     1.54814370
 H        4.89985174     0.12347329    -1.18128011
 H        5.34439685    -1.17900723    -0.07054419
 H        5.21513490     0.48374657     0.51979850
 H       -5.75349014     0.41968451    -0.07206432
 H       -4.38906247     1.53713428    -0.26918681
 H       -4.62881774     0.22574340    -1.43089701
          27
  (3S)-3-ethyl-1,1-dimethylcyclopentane
 C        1.39315787     0.24945241    -0.02818634
 C       -0.97980693    -0.33075512     0.33369249
 C       -0.04355279     0.81232317    -0.12338205
 C        1.18629015    -1.19818633    -0.53572367
 C       -0.19813855    -1.63951121    -0.00377534
 C       -2.38142850    -0.28376490    -0.28875937
 C        1.88361400     0.24705457     1.43222128
 C        2.38440909     1.03460548    -0.89508129
 C       -3.19043419     0.96204232     0.08771622
 H       -1.10226609    -0.26551114     1.42248243
 H       -0.25876123     1.06447433    -1.17142082
 H       -0.17239304     1.73081782     0.45901919
 H        1.99516628    -1.86897135    -0.22696336
 H        1.18083599    -1.19282686    -1.63238785
 H       -0.73377133    -2.23919912    -0.74705520
 H       -0.09986602    -2.26952219     0.88572358
 H       -2.93609851    -1.18030944     0.01819718
 H       -2.28658415    -0.34495618    -1.38227176
 H        1.94472502     1.26776140     1.82653028
 H        2.88198662    -0.19870166     1.50562035
 H        1.21960068    -0.32262803     2.08996838
 H        2.06058723     1.06051416    -1.94159388
 H        3.38274952     0.58272911    -0.86488645
 H        2.48216907     2.07028274    -0.54938597
 H       -3.31252174     1.03897677     1.17434387
 H       -4.19015899     0.93534616    -0.35766970
 H       -2.69967626     1.87891829    -0.25489713
          19
 (3R,4R)-3,4-dimethylcyclopent-1-ene
 C       -1.68208026    -0.66974770    -0.20813112
 C       -1.48578971     0.54911060     0.29335123
 C       -0.01737725     0.85286567     0.51184249
 C        0.61794496    -0.57563642     0.45393114
 C       -0.38267265    -1.42049617    -0.37882027
 C        0.50116100     1.85175740    -0.53987728
 C        2.06900698    -0.66145932    -0.01831271
 H       -2.64341393    -1.08334752    -0.49524140
 H       -2.26224139     1.28670797     0.47237370
 H        0.15650472     1.29690040     1.50112564
 H        0.57313317    -0.96472761     1.47899369
 H       -0.09385843    -1.46759914    -1.44001462
 H       -0.43282453    -2.45934731    -0.03137417
 H       -0.05807693     2.79175883    -0.48178132
 H        1.55968154     2.08566770    -0.38712727
 H        0.38026633     1.46082421    -1.55571606
 H        2.73434288    -0.06172977     0.61270918
 H        2.42615001    -1.69649282     0.01878955
 H        2.18261028    -0.31220580    -1.04991206
          19
 (3R,4S)-3,4-dimethylcyclopent-1-ene
 C        0.12659673     1.70306678    -0.09541736
 C       -0.79940392     0.98518723    -0.72841660
 C       -0.74064789    -0.48338927    -0.37191820
 C        0.62204612    -0.60824669     0.38395660
 C        1.00318043     0.84771272     0.78606139
 C       -1.95320670    -0.92255760     0.46800991
 C        1.70027843    -1.23863338    -0.50521972
 H        0.24589391     2.77923945    -0.17081088
 H       -1.55413004     1.38661404    -1.39801658
 H       -0.72208549    -1.10453494    -1.27869442
 H        0.49864591    -1.23211542     1.27590864
 H        0.80896149     1.05135097     1.84828263
 H        2.07253237     1.04259623     0.63286481
 H       -2.89177159    -0.75554064    -0.07179677
 H       -1.89458392    -1.98820917     0.71578228
 H       -2.00424829    -0.35735700     1.40503951
 H        1.85463963    -0.63780186    -1.40916875
 H        2.65950860    -1.30639139     0.01945548
 H        1.41668195    -2.24913055    -0.81938646
          19
 (3S,5S)-3,5-dimethylcyclopent-1-ene
 C       -0.55439751    -1.23018073    -0.20818041
 C        0.67038431    -1.23391553     0.31421502
 C        1.22269466     0.16313134     0.50741810
 C       -0.04376150     1.04520338     0.31534150
 C       -1.08678840     0.16934834    -0.43408509
 C        2.35012128     0.47843409    -0.49254645
 C       -2.52821168     0.37978865     0.04679714
 H       -1.12549003    -2.11427663    -0.47629423
 H        1.25596445    -2.12174510     0.53367569
 H        1.63055119     0.28900987     1.51907708
 H        0.17536139     1.97947041    -0.21093586
 H       -0.45133586     1.31709425     1.29553319
 H       -1.06254189     0.39001172    -1.51258995
 H        3.18595824    -0.22105484    -0.38200955
 H        2.73846576     1.49126183    -0.33932760
 H        1.98922104     0.40423461    -1.52423505
 H       -3.22757946    -0.26819107    -0.49297266
 H       -2.84763566     1.41611982    -0.10836258
 H       -2.61863251     0.15507650     1.11548848
          19
 (3R,5S)-3,5-dimethylcyclopent-1-ene
 C       -0.66582899     1.25996348    -0.04896252
 C        0.66582898     1.25996348    -0.04896254
 C        1.24306361    -0.07056582     0.38933750
 C        0.00000000    -0.99805017     0.32915773
 C       -1.24306361    -0.07056582     0.38933750
 C        2.42811367    -0.55882090    -0.45202169
 C       -2.42811367    -0.55882090    -0.45202169
 H       -1.29501245     2.11060501    -0.29396198
 H        1.29501244     2.11060501    -0.29396201
 H        1.58799897     0.02082739     1.43173660
 H        0.00000000    -1.52411541    -0.63433771
 H       -0.00000000    -1.76150692     1.11283217
 H       -1.58799898     0.02082737     1.43173660
 H        3.27353824     0.13535394    -0.39106167
 H        2.77767445    -1.53898898    -0.10970687
 H        2.14488342    -0.65134174    -1.50650417
 H       -2.77767447    -1.53898897    -0.10970686
 H       -3.27353822     0.13535395    -0.39106171
 H       -2.14488339    -0.65134177    -1.50650417
          14
 (3Z)-1,3,5-hexatriene
 C       -0.67584720    -0.74950206    -0.00000000
 C        0.67584720    -0.74950206     0.00000001
 C       -1.55211561     0.40549880     0.00000001
 C        1.55211562     0.40549879     0.00000001
 C       -2.88937646     0.32330182    -0.00000001
 C        2.88937646     0.32330182    -0.00000001
 H       -1.18095417    -1.71403864    -0.00000001
 H        1.18095416    -1.71403865     0.00000001
 H       -1.09021102     1.38993608     0.00000002
 H        1.09021102     1.38993607     0.00000001
 H       -3.51705659     1.20724034     0.00000000
 H       -3.39826983    -0.63665044    -0.00000003
 H        3.51705658     1.20724035    -0.00000001
 H        3.39826984    -0.63665043    -0.00000001
          16
 (3Z)-1,3-hexadiene
 C        1.55350436    -0.21090930     0.56238286
 C        2.66660508    -0.49566201    -0.46210136
 C        0.61044696     0.86056642     0.09427464
 C       -0.71343691     0.76941133    -0.11021196
 C       -1.55741379    -0.39826099     0.08871559
 C       -2.87715023    -0.40954165    -0.13339759
 H        1.08422186     1.82026023    -0.11226465
 H       -1.23523571     1.65844103    -0.46284611
 H        1.01822078    -1.13735727     0.79021210
 H        2.01945826     0.11431592     1.50366831
 H        3.23257997     0.41370651    -0.69148196
 H        2.24749674    -0.87127310    -1.40068992
 H        3.37062548    -1.24118147    -0.07912314
 H       -1.07923098    -1.31050819     0.43785970
 H       -3.47688141    -1.29898243     0.02425714
 H       -3.40151602     0.47611087    -0.48184003
          24
 (3Z)-2,3-dimethylhex-3-ene
 C        2.01008529    -0.80166461    -1.19122402
 C        1.04981198    -0.66238735     0.00738767
 C        1.81446232    -0.82022343     1.33579376
 C        0.25807994     0.63610842    -0.05419525
 C       -1.05589421     0.69885565    -0.30862584
 C       -2.04023069    -0.41118047    -0.55925698
 C       -3.15374194    -0.45392345     0.50268699
 C        1.03301604     1.91467488     0.17899408
 H        2.52114450    -1.77026909    -1.16305339
 H        1.46997511    -0.72918473    -2.14017154
 H        2.78156147    -0.02434136    -1.18295329
 H        0.34178177    -1.49460770    -0.05226392
 H        2.60960562    -0.07431916     1.43729330
 H        1.14394337    -0.71710107     2.19504615
 H        2.28398472    -1.80825436     1.38961395
 H       -1.50812001     1.69230672    -0.32869495
 H       -2.50425431    -0.25567580    -1.54388953
 H       -1.54710398    -1.38624294    -0.60943859
 H       -3.89286281    -1.22734399     0.26955731
 H       -2.74059845    -0.66413881     1.49438781
 H       -3.67933037     0.50556147     0.56047775
 H        1.88177841     2.00988137    -0.50913708
 H        0.39459906     2.79141985     0.04343923
 H        1.44896144     1.95854103     1.19281655
          24
 (3Z)-2,4-dimethylhex-3-ene
 C        1.50169705    -0.26763268     0.13039043
 C       -0.92065525     0.58523235     0.00611677
 C        0.38595978     0.66217273    -0.27349694
 C       -1.55885647    -0.51816519     0.82518464
 C        2.53011372     0.47183993     1.00728924
 C        2.18335424    -0.86281598    -1.11669862
 C       -1.87800311     1.63623140    -0.50509074
 C       -2.27536701    -1.57781744    -0.03339594
 H        1.09483689    -1.09950983     0.71589897
 H        0.71994556     1.50818847    -0.87862705
 H       -0.81458896    -1.01504256     1.45403176
 H       -2.28918321    -0.06985492     1.51245921
 H        2.96092295     1.32380994     0.46790573
 H        2.06718938     0.85665795     1.92108776
 H        3.35344340    -0.19224908     1.29301166
 H        2.60469142    -0.07005620    -1.74622623
 H        3.00187416    -1.53397107    -0.83392973
 H        1.47151398    -1.42803925    -1.72603913
 H       -1.36864285     2.38454005    -1.11805669
 H       -2.67878204     1.19381930    -1.11109886
 H       -2.37194922     2.15557251     0.32702672
 H       -1.56741885    -2.08501795    -0.69641297
 H       -2.75160655    -2.33457165     0.59848778
 H       -3.05412222    -1.13078638    -0.65934803
          24
 (3Z)-2,5-dimethylhex-3-ene
 C       -1.88741166     0.00000018     0.22375417
 C        1.35877725     0.00000002    -0.24799420
 C       -0.75064159     0.00000125     1.23653753
 C        0.57030399     0.00000117     1.03802109
 C       -1.92334095     1.27419304    -0.64235378
 C       -1.92334033    -1.27419399    -0.64235189
 C        2.23132940    -1.26616607    -0.33889155
 C        2.23133124     1.26616476    -0.33889257
 H       -1.07764736     0.00000220     2.27569017
 H        1.20202454     0.00000202     1.92915450
 H       -2.81431943     0.00000038     0.81144186
 H        0.67448171     0.00000016    -1.10184753
 H       -2.81995768     1.28554818    -1.27242030
 H       -1.05338139     1.34114955    -1.30262678
 H       -1.93592007     2.17300815    -0.01829126
 H       -2.81995724    -1.28555065    -1.27241814
 H       -1.93591872    -2.17300818    -0.01828802
 H       -1.05338096    -1.34115097    -1.30262508
 H        2.92955802    -1.31888230     0.50491079
 H        2.82246494    -1.26904535    -1.26123977
 H        1.61858299    -2.17250756    -0.32110942
 H        1.61858616     2.17250717    -0.32111115
 H        2.82246678     1.26904246    -1.26124080
 H        2.92955993     1.31888059     0.50490973
          24
 (3Z)-2-methylhept-3-ene
 C       -1.99938962     0.05376941    -0.21042596
 C        1.27663188    -0.68988561    -0.64425044
 C       -0.82612747     0.82365501    -0.77777585
 C        2.14330152    -0.55682210     0.62908098
 C        0.46997724     0.54530362    -0.95469994
 C       -1.80741185    -1.43874463     0.08333748
 C       -2.52113929     0.78482612     1.04559590
 C        3.18391872     0.56632382     0.57018592
 H       -1.12814850     1.82863902    -1.07911476
 H        1.06213538     1.35468398    -1.38201923
 H       -2.79632320     0.12933557    -0.96702352
 H        1.94566918    -0.88662842    -1.49420946
 H        0.64168307    -1.56996205    -0.54284660
 H        2.65316457    -1.51351887     0.79927356
 H        1.48315130    -0.39814862     1.49107964
 H       -2.75533092    -1.87172645     0.42132438
 H       -1.07224821    -1.60707499     0.87689237
 H       -1.48959283    -1.99176662    -0.80496255
 H       -3.45155856     0.33026717     1.40282864
 H       -2.71842213     1.84193245     0.84038948
 H       -1.78465463     0.73455836     1.85512956
 H        3.85709674     0.43736090    -0.28550367
 H        3.79826396     0.58069249     1.47608141
 H        2.71050054     1.54849240     0.47596171
          21
 (3Z)-2-methylhex-3-ene
 C        2.33813623    -0.98803517    -0.48204126
 C        1.27201582     0.10302192    -0.26782444
 C        1.93523384     1.44988887     0.07595172
 C        0.31369797    -0.30446149     0.82249076
 C       -0.99813380    -0.53580606     0.73737884
 C       -1.88878489    -0.43811541    -0.47143714
 C       -3.02011328     0.58753177    -0.28205747
 H        2.90967564    -1.16061981     0.43768523
 H        3.04685130    -0.69531829    -1.26456630
 H        1.87958454    -1.93809825    -0.77240774
 H        0.72366669     0.22756793    -1.20842170
 H        2.49397013     1.38052455     1.01690319
 H        1.18870830     2.24180398     0.18962654
 H        2.63897947     1.75160627    -0.70755097
 H        0.78387853    -0.42349389     1.80058511
 H       -1.51760861    -0.82202264     1.65297242
 H       -2.33830563    -1.42307644    -0.66251810
 H       -1.31162796    -0.18682695    -1.36657930
 H       -2.61570116     1.59479798    -0.14048472
 H       -3.62564258     0.34733092     0.59874261
 H       -3.68552159     0.60578690    -1.15116901
          16
 (3Z)-2-methylpenta-1,3-diene
 C       -0.99925123     0.01109104    -0.00000001
 C        0.13635392     0.94151075    -0.00000006
 C       -0.80740996    -1.48735413    -0.00000005
 C        1.46624257     0.75397164    -0.00000004
 C        2.30124070    -0.49363118     0.00000007
 C       -2.24136126     0.52176120     0.00000007
 H       -0.18470754     1.98253369    -0.00000010
 H        2.06332578     1.66589453    -0.00000006
 H       -1.77429014    -1.99700938     0.00000002
 H       -0.25113614    -1.82267004     0.88212569
 H       -0.25113629    -1.82267001    -0.88212590
 H        2.96178133    -0.50601736     0.87697008
 H        2.96178180    -0.50601719    -0.87696959
 H        1.72739278    -1.41773867    -0.00000017
 H       -2.41614667     1.59304663     0.00000010
 H       -3.12008429    -0.11448362     0.00000012
          24
 (3Z)-3,4-dimethylhex-3-ene
 C       -0.63310400     0.44409154     0.22620526
 C        0.63310419     0.44409162    -0.22620539
 C       -1.40825898    -0.83327336     0.50594961
 C        1.40825921    -0.83327318    -0.50594983
 C       -1.44016657     1.69242402     0.50380633
 C        1.44016663     1.69242419    -0.50380608
 C       -2.30650207    -1.26776231    -0.66759100
 C        2.30650164    -1.26776275     0.66759105
 H       -2.04012143    -0.67102419     1.38926884
 H       -0.73669844    -1.65573500     0.76639197
 H        2.04012217    -0.67102367    -1.38926860
 H        0.73669879    -1.65573466    -0.76639294
 H       -0.98641888     2.60734718     0.12223113
 H       -1.60091498     1.82076027     1.58312518
 H       -2.43797776     1.61231432     0.05459024
 H        2.43797756     1.61231471    -0.05458942
 H        0.98641855     2.60734729    -0.12223125
 H        1.60091566     1.82076035    -1.58312484
 H       -3.00927822    -0.47652024    -0.94849524
 H       -2.89240781    -2.15549589    -0.40686217
 H       -1.70689371    -1.50409712    -1.55243337
 H        3.00927784    -0.47652095     0.94849594
 H        2.89240731    -2.15549637     0.40686217
 H        1.70689282    -1.50409777     1.55243305
          24
 (3Z)-3-methylhept-3-ene
 C       -2.40373387    -1.36121260    -0.39442315
 C       -1.26123771    -0.53149570     0.14243614
 C       -1.65299321     0.83289971     0.67060706
 C       -1.91278630     1.86584005    -0.44263690
 C       -0.01058264    -1.00931518     0.13084592
 C        1.25606266    -0.34740446     0.59719141
 C        2.26993205    -0.13463474    -0.54432967
 C        3.59141810     0.47090079    -0.06267642
 H       -3.14548365    -1.56313812     0.38991999
 H       -2.05745663    -2.32013311    -0.78905661
 H       -2.93939490    -0.84088563    -1.19847112
 H       -0.88508032     1.22319943     1.34436167
 H       -2.56515922     0.72950392     1.27404748
 H       -2.70136037     1.53407369    -1.12537474
 H       -1.00875717     2.03350411    -1.03654325
 H       -2.22401910     2.82596920    -0.01834291
 H        0.13742959    -2.00724153    -0.28555422
 H        1.73129735    -0.97764280     1.36421479
 H        1.05194215     0.61567362     1.07669633
 H        1.81828901     0.51217672    -1.30673872
 H        2.46289435    -1.09597969    -1.03805815
 H        4.07622677    -0.17552236     0.67772602
 H        3.43180819     1.44778298     0.40775915
 H        4.29232173     0.61173456    -0.89171367
          16
 (3Z)-3-methylpenta-1,3-diene
 C        0.53098620    -0.31338961    -0.02808462
 C       -0.53528648    -1.12313952     0.07759049
 C        1.93425744    -0.86650209     0.09423656
 C       -1.98574384    -0.77824255    -0.09094508
 C        0.47117096     1.13306094    -0.30796749
 C       -0.35594149     2.02844618     0.23747774
 H       -0.33490449    -2.17428623     0.28435601
 H        2.47945919    -0.39204426     0.91954016
 H        2.51479130    -0.66952602    -0.81654678
 H        1.92785178    -1.94619564     0.26479787
 H       -2.49063342    -1.54015858    -0.69675761
 H       -2.12549258     0.19514401    -0.56647093
 H       -2.50970204    -0.75487256     0.87428936
 H        1.23035106     1.49488474    -1.00389792
 H       -0.30424310     3.07879749    -0.03059889
 H       -1.09524932     1.75293702     0.98194795
          24
 (3Z)-4-methylhept-3-ene
 C       -1.23593370     0.58061381     0.05804759
 C        0.18141760     1.11376113    -0.04496800
 C       -1.55640850    -0.91083722    -0.08984602
 C        1.33238422     0.47385943    -0.29126289
 C        1.66310009    -0.97327977    -0.54091591
 C        0.21641956     2.61323101     0.17607258
 C       -3.05376337    -1.18329857     0.09821503
 C        2.59704150    -1.54315302     0.54249082
 H        2.22354903     1.10511838    -0.30253565
 H       -1.63077524     0.91609416     1.03055592
 H       -1.84290079     1.13362392    -0.67685658
 H       -0.99017642    -1.49315136     0.64586725
 H       -1.25032204    -1.26630959    -1.08000894
 H        2.17586988    -1.04675746    -1.51105022
 H        0.77447854    -1.59718739    -0.61877033
 H       -0.18171430     2.87771665     1.16476081
 H       -0.41028990     3.13718934    -0.55790958
 H        1.23039195     3.01352933     0.10134669
 H       -3.39163758    -0.87128247     1.09295150
 H       -3.28107574    -2.24822392    -0.01214941
 H       -3.65167791    -0.63637838    -0.63963653
 H        3.51044530    -0.94462177     0.63088244
 H        2.89128101    -2.57153879     0.30845093
 H        2.10691466    -1.54264960     1.52151039
          24
 (3Z)-5-methylhept-3-ene
 C       -1.31531058     1.69872579     0.38514574
 C       -0.83762552     0.26968659     0.06219864
 C        0.24714539     0.31806704    -0.98416277
 C        1.50748282    -0.11392227    -0.90150098
 C        2.20329132    -0.75360119     0.26920146
 C        3.42220380     0.05961848     0.73909302
 C       -1.99320099    -0.63732998    -0.42276841
 C       -3.10184552    -0.87030308     0.60969863
 H       -0.47982576     2.32001322     0.72155153
 H       -2.07601923     1.70470872     1.17140596
 H       -1.74703530     2.17500608    -0.50347975
 H       -0.43738299    -0.16926233     0.98434773
 H       -0.06921577     0.76713674    -1.92752644
 H        2.14066490     0.01619665    -1.78031345
 H        2.54431197    -1.75675676    -0.02421506
 H        1.51383116    -0.89810064     1.10656315
 H        3.11925374     1.05097450     1.09069000
 H        4.13836447     0.20284135    -0.07747675
 H        3.94378610    -0.44799407     1.55688461
 H       -1.56787460    -1.60406640    -0.71762982
 H       -2.42484466    -0.20463418    -1.33600570
 H       -3.62939013     0.05409340     0.86367559
 H       -2.69612282    -1.28757327     1.53858180
 H       -3.84587026    -1.57658871     0.22741893
          24
 (3Z)-6-methylhept-3-ene
 C       -1.87627692     1.43576388    -0.28675721
 C       -2.01341557    -0.00814128     0.21298907
 C       -0.66286246    -0.76083478     0.15929276
 C        0.37214364    -0.20271803     1.09683995
 C        1.57841527     0.29159313     0.80655902
 C        2.24089887     0.40612062    -0.53914928
 C        3.54518208    -0.40668719    -0.61913002
 C       -3.08708576    -0.76584030    -0.57874233
 H       -2.82271739     1.97843490    -0.19118131
 H       -1.58910559     1.45402717    -1.34554763
 H       -1.11179319     1.98099383     0.27438313
 H       -2.32959138     0.02564090     1.26596266
 H       -0.29985703    -0.76967932    -0.87500045
 H       -0.84880152    -1.81087555     0.42895865
 H        0.07314555    -0.20822530     2.14601075
 H        2.18928906     0.64529105     1.63825529
 H        2.47474321     1.46285689    -0.73159143
 H        1.56304394     0.09183213    -1.33851403
 H        3.34922116    -1.47517984    -0.48487443
 H        4.24962707    -0.09875469     0.16134499
 H        4.03691243    -0.26864334    -1.58744394
 H       -4.05461714    -0.25556222    -0.52363176
 H       -3.22193327    -1.78420827    -0.19836265
 H       -2.81251253    -0.84002253    -1.63810646
          21
   (3Z)-hept-3-ene
 C        1.00303540    -0.29511652    -0.86141661
 C        1.97122072     0.78130649    -0.32143582
 C        0.16053050    -0.94570477     0.20268530
 C       -2.16063820    -0.09066797    -0.45253789
 C        3.03387160     0.24625429     0.64444518
 C       -1.16201093    -0.85920156     0.36900431
 C       -2.92559886     0.95024042     0.38377159
 H        0.71093186    -1.55608074     0.91749739
 H       -1.59852188    -1.39974841     1.21007926
 H        0.36995025     0.15625284    -1.63142817
 H        1.59750851    -1.07014537    -1.36747503
 H        1.38767203     1.56760216     0.17321962
 H        2.46928048     1.25535745    -1.17650050
 H       -2.88676619    -0.79551503    -0.88238200
 H       -1.67663858     0.40522960    -1.29936906
 H        2.58487943    -0.16646941     1.55319484
 H        3.72227808     1.04073300     0.94972945
 H        3.62880336    -0.54714575     0.17711242
 H       -3.43821955     0.47737368     1.22866287
 H       -3.68011804     1.46401121    -0.22053574
 H       -2.24338240     1.70337249     0.79069376
          24
    (3Z)-oct-3-ene
 C       -1.80787250    -0.83084484    -0.34614192
 C       -0.31091267    -1.13268691    -0.56557478
 C       -2.10900251     0.64805876    -0.07838133
 C        0.51936831    -0.92458109     0.67225939
 C       -3.59756915     0.92307309     0.15409907
 C        1.56220914    -0.10933665     0.84890691
 C        2.20732680     0.81112498    -0.15093872
 C        3.67984561     0.44876942    -0.41282442
 H        0.20390841    -1.52624485     1.52602773
 H        2.03761189    -0.10796292     1.83072817
 H       -2.36966942    -1.16197441    -1.22940848
 H       -2.17749024    -1.43525918     0.49422566
 H        0.06310805    -0.52835785    -1.39903331
 H       -0.21507822    -2.18214874    -0.87880869
 H       -1.75354815     1.24635849    -0.92844657
 H       -1.52981012     0.98306547     0.79053636
 H       -4.19746713     0.62541077    -0.71359884
 H       -3.78454464     1.98592020     0.33835339
 H       -3.97235590     0.36480627     1.01956475
 H        2.16312812     1.84030630     0.23278295
 H        1.65634178     0.81265329    -1.09628051
 H        4.25897443     0.45748830     0.51709350
 H        4.14426545     1.16027913    -1.10316441
 H        3.76527803    -0.55277703    -0.84610362
          19
 4,4-dimethylcyclopent-1-ene
 C        1.81280596     0.00020622    -0.99400993
 C        0.63685396    -0.00024628    -0.01043732
 C       -0.30591074     1.22975269    -0.21253894
 C       -1.69169911     0.66632463    -0.01756244
 C       -1.69194145    -0.66593786    -0.01787568
 C       -0.30629555    -1.22981461    -0.21295755
 C        1.16335641    -0.00035548     1.43534208
 H        2.44633720    -0.88362560    -0.85572726
 H        2.44557349     0.88442319    -0.85480515
 H        1.46197062     0.00060880    -2.03185733
 H       -0.07096761     2.04184451     0.48727575
 H       -0.20020964     1.65672435    -1.22063273
 H       -2.57171740     1.29410851     0.07777435
 H       -2.57218963    -1.29343506     0.07721571
 H       -0.20061888    -1.65657145    -1.22114270
 H       -0.07190207    -2.04231375     0.48658862
 H        1.77871296     0.88520646     1.63058125
 H        1.77849211    -0.88601805     1.63074788
 H        0.33479403    -0.00011005     2.15165841
          24
 4,4-dimethylhex-1-ene
 C        0.43708845    -0.41056071    -0.00769709
 C        1.77996882     0.00275305    -0.66500087
 C       -0.58775916     0.75279800    -0.15235466
 C       -0.08496769    -1.65296014    -0.75264428
 C        0.65340436    -0.76827407     1.47535722
 C        2.52904571     1.18947962    -0.04557839
 C       -1.95383855     0.49188828     0.41861917
 C       -3.08495116     0.46175551    -0.28206285
 H        1.59016017     0.21732166    -1.72532771
 H        2.44197756    -0.87346858    -0.65072517
 H       -0.68548197     1.00260970    -1.21660403
 H       -0.17329551     1.64128828     0.34268846
 H       -1.05193644    -1.97815672    -0.35798694
 H        0.61890227    -2.48738583    -0.65843392
 H       -0.21567854    -1.44617887    -1.82116085
 H        0.92403888     0.10747462     2.07417712
 H        1.45694995    -1.50595760     1.58094551
 H       -0.24855612    -1.20441311     1.91560278
 H        1.94588821     2.11480072    -0.08488349
 H        3.46129748     1.37196141    -0.58990884
 H        2.79365051     1.00576847     1.00029899
 H       -2.00209503     0.33398971     1.49550712
 H       -4.04649288     0.28268502     0.18840103
 H       -3.09430646     0.62134166    -1.35730832
          21
 4,4-dimethylpent-1-ene
 C       -0.83670329     0.02508683     0.01421771
 C        0.45832070    -0.00676529    -0.84923325
 C       -0.67922567     1.03079906     1.16781894
 C       -2.00002577     0.46688038    -0.89204073
 C       -1.14727430    -1.37151605     0.58349134
 C        1.70451141    -0.46510047    -0.14487069
 C        2.78698115     0.28195576     0.05907459
 H        0.62758653     0.99583866    -1.26183183
 H        0.27158758    -0.67076611    -1.70622425
 H       -1.58658588     1.06448986     1.78096563
 H       -0.49634438     2.04210902     0.78686603
 H        0.16007529     0.76438713     1.81719557
 H       -2.93693798     0.52529961    -0.32696970
 H       -2.15111744    -0.23894152    -1.71672568
 H       -1.81088893     1.45462722    -1.32729922
 H       -0.37759420    -1.70512253     1.28636229
 H       -1.22258962    -2.11899811    -0.21483645
 H       -2.10134397    -1.36420238     1.12201276
 H        1.70712179    -1.49603772     0.20722733
 H        3.66490270    -0.10588068     0.56585162
 H        2.83983600     1.31351081    -0.27982659
          19
 4,4-dimethylpent-1-yne
 C       -0.78784681     0.02976379     0.00000001
 C        0.40480639    -0.97228151    -0.00000275
 C       -0.73095234     0.91036584     1.25944431
 C       -2.08984519    -0.78964006    -0.00000432
 C       -0.73095039     0.91037616    -1.25943697
 C        1.72569701    -0.35163427    -0.00000083
 C        2.81234991     0.16429141     0.00000028
 H        0.31728785    -1.62623406     0.87806335
 H        0.31728834    -1.62622962    -0.87807224
 H       -1.56779652     1.61682066     1.27552565
 H       -0.78941330     0.30266187     2.16972497
 H        0.19977644     1.48387142     1.29741520
 H       -2.96349688    -0.12929608    -0.00000059
 H       -2.15707851    -1.43124545    -0.88596265
 H       -2.15707837    -1.43125522     0.88594696
 H        0.19977766     1.48388333    -1.29740092
 H       -0.78940839     0.30267972    -2.16972285
 H       -1.56779545     1.61683005    -1.27551460
 H        3.77507594     0.61340978     0.00000099
          19
 4,4-dimethylpent-2-yne
 C       -0.92329078     0.00000694     0.00003938
 C       -1.43628831    -0.10924277    -1.45385536
 C       -1.43638023    -1.20446936     0.82156772
 C       -1.43604465     1.31388070     0.63229017
 C        0.54631191    -0.00011187     0.00002891
 C        1.75143405    -0.00005300     0.00000372
 C        3.20933023    -0.00003590    -0.00003203
 H       -1.08450105    -1.03248530    -1.92340198
 H       -2.53195404    -0.11012979    -1.47004027
 H       -1.08408132     0.73311216    -2.05634589
 H       -1.08432516    -1.14988780     1.85581268
 H       -2.53202609    -1.21768292     0.83072297
 H       -1.08459895    -2.14743073     0.39297698
 H       -1.08403394     1.41434846     1.66310695
 H       -1.08375334     2.18192515     0.06753307
 H       -2.53169652     1.32863548     0.63924658
 H        3.60859781    -0.84325734     0.57507412
 H        3.60855569    -0.07648384    -1.01785317
 H        3.60859529     0.91963731     0.44266169
          24
 4,5-dimethylhex-1-ene
 C       -0.18741678     0.27927469     0.55746229
 C       -1.68701746     0.10127890     0.19410055
 C        0.76856887    -0.51964943    -0.36256728
 C        0.21693691     1.75990910     0.61321494
 C       -2.20520613    -1.30293470     0.54095543
 C       -2.01915174     0.45096218    -1.26548619
 C        2.16081070    -0.63715994     0.19147571
 C        3.27189435    -0.21168294    -0.40408649
 H       -0.06993342    -0.12751649     1.57304633
 H       -2.23468791     0.80999177     0.83180726
 H        0.80826920    -0.05516195    -1.35499389
 H        0.36562695    -1.53175708    -0.50388543
 H        1.25746399     1.86915050     0.93212608
 H       -0.41434191     2.31498519     1.31525950
 H        0.12639617     2.23897462    -0.36811821
 H       -1.73943683    -2.07563396    -0.08087069
 H       -3.28655688    -1.36861223     0.37954918
 H       -2.00808335    -1.55395188     1.58889719
 H       -1.68180401     1.45599963    -1.53631777
 H       -3.10102773     0.41206187    -1.43073801
 H       -1.55822832    -0.25697129    -1.96299739
 H        2.23610645    -1.11791917     1.16805758
 H        4.24953256    -0.33474262     0.05076724
 H        3.24745972     0.27367040    -1.37635028
          16
 (4E)-hexa-1,4-diene
 C        0.81730156     1.03258367    -0.03032358
 C       -0.67955729     0.82368795    -0.07241374
 C       -1.31253597    -0.34485433     0.01504071
 C        1.61257898    -0.15487584     0.43426867
 C       -2.80193971    -0.52108460    -0.03814654
 C        2.54206673    -0.78299241    -0.27998845
 H       -1.26846955     1.73326773    -0.19522971
 H       -0.72555899    -1.25552885     0.12732080
 H        1.17152514     1.35105579    -1.02131225
 H        1.02304567     1.88313053     0.63826830
 H        1.38861450    -0.50270919     1.44242758
 H       -3.18036705    -0.99632003     0.87590833
 H       -3.09568506    -1.17294545    -0.87073075
 H       -3.31697969     0.43674384    -0.15968729
 H        3.09424262    -1.62932944     0.11572854
 H        2.79124778    -0.47204705    -1.29128722
          24
    (4E)-oct-4-ene
 C       -1.70628249    -0.88925775     0.39488269
 C        1.70628087     0.88925945    -0.39487437
 C       -2.97404506    -0.51447527    -0.40333701
 C        2.97404737     0.51447127     0.40333642
 C       -0.59122514     0.11383205     0.28608133
 C        0.59122334    -0.11383017    -0.28607287
 C       -3.67051552     0.76003358     0.08545150
 C        3.67051642    -0.76003304    -0.08546600
 H       -0.78430038     1.10202789     0.70537257
 H        0.78429851    -1.10202610    -0.70536414
 H       -1.34578705    -1.86686126     0.05343513
 H       -1.98776315    -1.01090423     1.45168536
 H        1.98775623     1.01091174    -1.45167785
 H        1.34578784     1.86686130    -0.05341950
 H       -2.70716880    -0.40556543    -1.46182364
 H       -3.67839001    -1.35372041    -0.34503415
 H        3.67839153     1.35371730     0.34503700
 H        2.70717628     0.40555266     1.46182346
 H       -3.02907991     1.64012270    -0.02448082
 H       -4.58736671     0.94912377    -0.48189787
 H       -3.94545152     0.67918953     1.14359883
 H        3.94544741    -0.67917987    -1.14361393
 H        4.58737042    -0.94912726     0.48187750
 H        3.02908215    -1.64012368     0.02446194
          19
 4-Ethylcyclopent-1-ene
 C        0.27533259    -0.25961656     0.54754870
 C       -0.91966329    -1.22845406     0.28983549
 C       -0.32816927     1.17006401     0.38369359
 C        1.43211615    -0.52049345    -0.43308828
 C       -1.96619796    -0.35819426    -0.36086590
 C       -1.64758954     0.93346789    -0.30979847
 C        2.70655247     0.27325019    -0.12688986
 H        0.65913849    -0.39515900     1.56470341
 H       -1.30104596    -1.66521776     1.22359092
 H       -0.62641682    -2.07689702    -0.34197679
 H        0.32996396     1.83314140    -0.19152351
 H       -0.47932138     1.66567303     1.35276901
 H        1.08894169    -0.30058625    -1.45341913
 H        1.67077011    -1.59168470    -0.41571907
 H       -2.87606610    -0.76308416    -0.79190867
 H       -2.25644931     1.74511412    -0.69484131
 H        2.53528885     1.35420338    -0.15970954
 H        3.49642339     0.04448556    -0.84956672
 H        3.08846779     0.03066087     0.87148644
          24
 4-Ethylhex-1-ene
 C        0.43910245    -0.09503099    -0.05169062
 C        1.47434453    -1.17897524     0.31781400
 C        0.99221092     1.32090870     0.20230793
 C       -0.89364375    -0.36219532     0.71160072
 C        2.78373792    -1.13629515    -0.47846768
 C        0.06913761     2.47728336    -0.19938331
 C       -2.13771805    -0.10709673    -0.09512572
 C       -3.06167228    -1.02335971    -0.37346417
 H        0.23484785    -0.19228656    -1.12812271
 H        1.69445400    -1.11197591     1.39283437
 H        1.00658017    -2.16003204     0.16706897
 H        1.24181941     1.41053600     1.26951657
 H        1.93745568     1.43449585    -0.33990899
 H       -0.91471896    -1.40376201     1.05234821
 H       -0.90838687     0.25521354     1.62182527
 H        3.37035123    -0.23752170    -0.26692784
 H        3.41200890    -1.99921911    -0.23506786
 H        2.59012900    -1.16146031    -1.55715391
 H       -0.84890775     2.49825512     0.39589024
 H        0.57098079     3.43961207    -0.05506457
 H       -0.21788574     2.40930414    -1.25482817
 H       -2.26841898     0.90246852    -0.48081169
 H       -3.94004862    -0.79002875    -0.96664760
 H       -2.97743783    -2.04623264    -0.01491257
          16
 4-Methylpent-1-yne
 C       -0.86684664    -0.03233093    -0.32851530
 C        0.26194527     0.78721279     0.34563117
 C       -0.88608197    -1.48032151     0.17415727
 C       -2.21919310     0.65547544    -0.10536342
 C        1.60317994     0.28631285     0.06407815
 C        2.70176065    -0.13460330    -0.18568982
 H       -0.65776106    -0.04512085    -1.40606384
 H        0.09642010     0.79798751     1.43233122
 H        0.19377980     1.83257387     0.01705619
 H       -1.65219677    -2.06439113    -0.34596611
 H       -1.11101489    -1.51735129     1.24727704
 H        0.08069363    -1.96632774     0.01630157
 H       -3.02514352     0.10426885    -0.60030633
 H       -2.22089277     1.67787261    -0.49848710
 H       -2.46138230     0.70742565     0.96312425
 H        3.67577797    -0.50026054    -0.40017218
          24
 4-Methyleneheptane
 C       -0.99601230    -0.14891314    -0.56197503
 C        1.06522224     0.09785477     0.98864894
 C        0.21169860    -0.78094416     0.09765675
 C       -2.15398570     0.14132538     0.41386863
 C        1.87516034     1.17581625     0.23427981
 C       -3.36617192     0.76763481    -0.28196943
 C        2.92631545     0.59914503    -0.71831848
 C        0.50244403    -2.06993138    -0.09076090
 H       -0.71064118     0.79189924    -1.05269352
 H       -1.36192024    -0.81140042    -1.35517152
 H        1.76011103    -0.53353662     1.55492815
 H        0.42884521     0.60105890     1.72843058
 H       -1.80948370     0.80879725     1.21298892
 H       -2.44699377    -0.79594582     0.90245190
 H        2.36609839     1.81568923     0.97768235
 H        1.19305699     1.83068319    -0.32187506
 H       -3.10354065     1.72148707    -0.75336873
 H       -4.17780267     0.95897693     0.42719676
 H       -3.75678726     0.10928067    -1.06606556
 H        3.65454192    -0.01382489    -0.17475869
 H        3.47628410     1.39588432    -1.22914404
 H        2.46629715    -0.03809145    -1.47953345
 H       -0.09913060    -2.70338309    -0.73640380
 H        1.35104556    -2.54175062     0.39576410
          21
 4-Methylhex-1-ene
 C       -0.50258997     0.42861302    -0.28320034
 C       -1.91907884     0.23535184     0.29230915
 C        0.50206906    -0.59385329     0.29901210
 C       -0.02083110     1.86736662    -0.05187821
 C       -2.61612317    -1.06795515    -0.11405334
 C        1.84068398    -0.58258117    -0.38345458
 C        3.01151802    -0.35623686     0.20658544
 H       -0.55804307     0.25819907    -1.36941415
 H       -1.87088398     0.30306331     1.38826482
 H       -2.53892300     1.08072092    -0.03300101
 H        0.63094500    -0.40466169     1.37306775
 H        0.07528472    -1.60143412     0.20633748
 H        0.98691081     2.02115058    -0.44794121
 H       -0.69080981     2.58918267    -0.53070310
 H        0.00639141     2.09965662     1.02004020
 H       -2.09422875    -1.95306205     0.26290196
 H       -3.63740745    -1.10231599     0.27872170
 H       -2.67762827    -1.15872081    -1.20461734
 H        1.82017639    -0.78360859    -1.45568053
 H        3.94502244    -0.37177073    -0.34671514
 H        3.08298104    -0.15131963     1.27166265
          19
 4-Methylhex-1-yne
 C        0.41585234     0.42326144    -0.23874552
 C        1.89152564     0.23110081     0.15768719
 C       -0.50640396    -0.55643660     0.53130848
 C       -0.02382752     1.87555792    -0.01673906
 C        2.50861575    -1.11064289    -0.25371688
 C       -1.89831857    -0.51681755     0.09480838
 C       -3.03971046    -0.48114662    -0.28262414
 H        0.31597555     0.19224914    -1.30818349
 H        1.99114456     0.36803844     1.24379522
 H        2.47288777     1.04098900    -0.30047836
 H       -0.45349777    -0.32456239     1.60473746
 H       -0.13475570    -1.58187727     0.42142849
 H       -1.07299908     2.01731646    -0.28998958
 H        0.58211375     2.56350658    -0.61517456
 H        0.09094033     2.16080157     1.03636307
 H        2.03478601    -1.95920315     0.24997857
 H        3.57395734    -1.14117966    -0.00420101
 H        2.41601335    -1.27241741    -1.33359445
 H       -4.05017558    -0.45477685    -0.60917042
          19
 4-Methylhex-2-yne
 C       -0.59552028     0.31873898    -0.37154766
 C       -1.41483807    -0.83637002     0.25666688
 C       -0.97631607     1.69990895     0.20088815
 C       -2.91793683    -0.76870943    -0.03108527
 C        0.83950755     0.07350119    -0.20888405
 C        2.01705614    -0.13082942    -0.05437136
 C        3.44278311    -0.37669106     0.12399909
 H       -0.81783264     0.32994183    -1.44939008
 H       -1.23797078    -0.84124339     1.33939057
 H       -1.01403791    -1.78244277    -0.12343728
 H       -0.36768778     2.48606090    -0.25369870
 H       -0.80780714     1.72639207     1.28240609
 H       -2.02813180     1.93058667     0.00937838
 H       -3.38421723     0.11509862     0.41475831
 H       -3.42825090    -1.64755857     0.37540062
 H       -3.11426519    -0.74118855    -1.10920687
 H        3.93189913     0.46141826     0.63346663
 H        3.94732034    -0.51709212    -0.83880151
 H        3.62095653    -1.27646986     0.72388201
          18
 4-Methylpent-1-ene
 C        0.97006363     0.00363968    -0.33362671
 C       -0.26447972    -0.76162459     0.19691289
 C        0.92493001     1.48776906     0.05248851
 C        2.26540718    -0.65459834     0.15896083
 C       -1.56428378    -0.31197976    -0.40731971
 C       -2.61026937     0.16084532     0.26539901
 H        0.95249802    -0.06329397    -1.43141260
 H       -0.31020401    -0.66798450     1.29005872
 H       -0.12251034    -1.83041788    -0.02041496
 H        1.77434948     2.03192870    -0.37362840
 H        0.96780799     1.60572906     1.14239348
 H        0.00414855     1.96455842    -0.29560543
 H        3.14696923    -0.13646180    -0.23315449
 H        2.32584497    -1.70329310    -0.15162803
 H        2.32562114    -0.62741495     1.25377213
 H       -1.62736934    -0.39122598    -1.49371429
 H       -3.52464787     0.46379698    -0.23457762
 H       -2.59490019     0.25838194     1.34787000
          16
 4-Methylpent-2-yne
 C       -1.11741010    -0.00000015    -0.39298905
 C       -1.75019034    -1.27243335     0.20546256
 C       -1.75018507     1.27243563     0.20546207
 C        0.33636643    -0.00000197    -0.21374101
 C        1.53028206     0.00000032    -0.05045301
 C        2.97537185    -0.00000101     0.14092699
 H       -1.32501675     0.00000018    -1.47272726
 H       -2.83066696    -1.28119351     0.02726138
 H       -1.58010061    -1.31439290     1.28597606
 H       -1.31848214    -2.17283252    -0.23979031
 H       -1.31847114     2.17283229    -0.23978944
 H       -1.58009691     1.31439365     1.28597548
 H       -2.83066091     1.28120179     0.02725899
 H        3.30421038    -0.88391770     0.69926532
 H        3.30421298     0.88392445     0.69925008
 H        3.50515953    -0.00000942    -0.81852304
          16
 4-Methylpenta-1,3-diene
 C       -1.35356022    -1.40427848     0.00011709
 C       -0.94369516     0.04500678    -0.00003171
 C        0.32924461     0.48344542    -0.00012087
 C       -2.09233006     1.01959494     0.00002118
 C        1.54530506    -0.31084763    -0.00021453
 C        2.77871454     0.21034126     0.00018818
 H       -1.97372134    -1.62844847     0.87799459
 H       -1.97284433    -1.62898755    -0.87825016
 H       -0.50987288    -2.09545545     0.00066467
 H        0.48843484     1.56180425    -0.00012993
 H       -1.74836741     2.05703024    -0.00099296
 H       -2.73463047     0.87251901     0.87882836
 H       -2.73579379     0.87116421    -0.87768881
 H        1.44165064    -1.39337770    -0.00068433
 H        2.94184288     1.28457931     0.00062848
 H        3.66373944    -0.41594201     0.00011428
          24
 (4R)-4-methylhept-1-ene
 C       -0.04485131     0.80299631     0.29542868
 C        1.43446139     0.88802263    -0.13275627
 C       -0.69884285    -0.54811196    -0.07579141
 C        2.38840486    -0.15362772     0.49758612
 C       -0.83423798     1.98203664    -0.29025265
 C        2.72557991    -1.34382243    -0.41058529
 C       -2.08959063    -0.71592379     0.46884290
 C       -3.18181719    -0.95786156    -0.25124067
 H       -0.07245189     0.88802992     1.39279286
 H        1.49392732     0.82370753    -1.22863153
 H        1.78581790     1.89521301     0.12233456
 H       -0.71056404    -0.66321981    -1.16782883
 H       -0.07476998    -1.35944922     0.32119282
 H        3.32717246     0.34194461     0.77128201
 H        1.96266449    -0.51733785     1.44215722
 H       -1.88246300     1.95662125     0.02017136
 H       -0.40643029     2.93902220     0.02656578
 H       -0.81446250     1.95603299    -1.38685024
 H        3.21870541    -1.00344017    -1.32805705
 H        3.40276283    -2.04436538     0.08939208
 H        1.83210056    -1.90105642    -0.70847561
 H       -2.17993702    -0.63197993     1.55300263
 H       -4.15705028    -1.07909064     0.20922683
 H       -3.14234871    -1.04944546    -1.33361395
          16
 (4Z)-hexa-1,4-diene
 C       -0.51981946    -0.38202871     0.70679187
 C        0.62518047    -0.93150425    -0.10951062
 C        1.79908454    -0.35344569    -0.36943762
 C       -1.79763995    -0.29949394    -0.09167425
 C        2.29036151     0.99123050     0.08408638
 C       -2.52311085     0.80083602    -0.26492217
 H        0.44320866    -1.91951371    -0.53206328
 H        2.50499103    -0.91167408    -0.98366576
 H       -0.28197046     0.60023935     1.12435643
 H       -0.68650604    -1.05456005     1.56360244
 H       -2.12320239    -1.23161829    -0.55395627
 H        3.20075892     0.89052456     0.68859829
 H        2.55752342     1.61653634    -0.77699301
 H        1.55429888     1.53733762     0.67798896
 H       -3.43718221     0.79752052    -0.84979741
 H       -2.23233662     1.75182066     0.17376225
          24
    (4Z)-oct-4-ene
 C       -1.59406680    -0.75287407    -0.51609055
 C        1.59406570    -0.75287283    -0.51609131
 C       -2.38771014     0.56599063    -0.65410902
 C        2.38771018     0.56599130    -0.65410868
 C       -0.66828746    -0.78506783     0.67014043
 C        0.66828702    -0.78506716     0.67014010
 C       -3.33884311     0.85459366     0.51217182
 C        3.33884448     0.85459184     0.51217169
 H       -1.16388199    -0.80781741     1.63994963
 H        1.16388201    -0.80781646     1.63994902
 H       -1.03907051    -0.92534064    -1.44333211
 H       -2.31379470    -1.58002489    -0.42805218
 H        2.31379291    -1.58002441    -0.42805440
 H        1.03906874    -0.92533773    -1.44333276
 H       -1.67933616     1.39643131    -0.76421811
 H       -2.96447208     0.52376166    -1.58657546
 H        2.96447125     0.52376303    -1.58657568
 H        1.67933691     1.39643280    -0.76421607
 H       -2.79679711     0.98492541     1.45395473
 H       -3.91252798     1.76960365     0.33345403
 H       -4.05458676     0.03580662     0.65060303
 H        4.05458737     0.03580385     0.65060122
 H        3.91253017     1.76960144     0.33345456
 H        2.79679948     0.98492298     1.45395525
          25
 5,5-Dimethylhept-3-yne
 C        1.53873050     1.09543332    -1.26315764
 C        1.03087958     0.36164414     0.00000167
 C       -0.43946729     0.38170902     0.00000474
 C       -1.64525254     0.39573005     0.00000654
 C       -3.10654330     0.39054292    -0.00001097
 C       -3.70503184    -1.02855066     0.00000429
 C        1.48225840    -1.12990513     0.00003459
 C        2.99492001    -1.37951741    -0.00000553
 C        1.53873670     1.09548688     1.26312743
 H        1.15018622     2.11737905    -1.29288535
 H        2.63175211     1.14927826    -1.27259324
 H        1.20918244     0.58273877    -2.17190879
 H       -3.47406319     0.94111736     0.87601304
 H       -3.47404037     0.94109184    -0.87606067
 H       -3.38265437    -1.58561577    -0.88410849
 H       -3.38268090    -1.58558596     0.88414552
 H       -4.79856143    -0.98348872    -0.00001290
 H        1.03522437    -1.61429898     0.87606880
 H        1.03517265    -1.61435396    -0.87594271
 H        3.48206716    -0.95803018    -0.88459534
 H        3.48213360    -0.95793096     0.88450045
 H        3.19540194    -2.45575364     0.00004697
 H        1.15020496     2.11743883     1.29280669
 H        1.20918006     0.58283871     2.17190153
 H        2.63175900     1.14931909     1.27256349
          24
 5,5-Dimethylhex-1-ene
 C        1.29012993    -0.05983659    -0.02291452
 C        0.03935646     0.51823608    -0.73560039
 C        0.96305811    -1.34063341     0.76658038
 C        2.33082765    -0.39845227    -1.10786986
 C        1.89669657     0.98594827     0.93212538
 C       -1.21022704     0.83426264     0.12956659
 C       -2.20426286    -0.29226001     0.22220946
 C       -3.46260492    -0.22893084    -0.20542187
 H       -0.25978792    -0.16756733    -1.53835935
 H        0.35183464     1.44427394    -1.23468230
 H        1.87556408    -1.77299235     1.19226473
 H        0.50441924    -2.10003415     0.12360805
 H        0.27937892    -1.14297565     1.59830088
 H        3.25669260    -0.77761875    -0.66098800
 H        2.58541101     0.48582929    -1.70298242
 H        1.95209762    -1.16475975    -1.79343085
 H        1.20317881     1.26331852     1.73260033
 H        2.16974434     1.90062877     0.39386750
 H        2.80332158     0.59590481     1.40793155
 H       -1.72092726     1.70716849    -0.29227934
 H       -0.89425976     1.12926184     1.13912851
 H       -1.84798869    -1.22003483     0.66627328
 H       -4.14053369    -1.07214141    -0.12009840
 H       -3.86711792     0.67344132    -0.65724443
          24
 5-Methylhept-1-ene
 C        1.11739773     0.53909627     0.24719922
 C       -0.27819051     1.14159835    -0.01562242
 C        1.21696966    -0.93988892    -0.17241455
 C        2.18766055     1.40450213    -0.43572102
 C       -1.46638942     0.46857736     0.72351947
 C        2.55417057    -1.61341527     0.16059021
 C       -2.22697072    -0.53430586    -0.10157507
 C       -3.52575028    -0.45965145    -0.38016983
 H        1.29139508     0.58403118     1.33393201
 H       -0.47702941     1.14477868    -1.09569209
 H       -0.24244999     2.19613725     0.28305929
 H        1.02456620    -1.01901843    -1.25189318
 H        0.41862595    -1.50422382     0.32255257
 H        3.20111459     1.08071424    -0.18308220
 H        2.09324464     2.45363039    -0.13595959
 H        2.08609229     1.36186990    -1.52723623
 H       -2.16910291     1.23948409     1.05865001
 H       -1.08751369    -0.01386186     1.63653230
 H        3.38627191    -1.17886977    -0.40116402
 H        2.52155250    -2.68141692    -0.07755858
 H        2.78839901    -1.51947167     1.22739238
 H       -1.65213968    -1.36857746    -0.50105033
 H       -4.02643541    -1.20817377    -0.98583265
 H       -4.14262145     0.35542387    -0.00991589
          19
 5-Methylhex-1-yne
 C        1.31527467    -0.04688731     0.32100733
 C        0.35357440     0.97587382    -0.31297839
 C        0.83601190    -1.49985618     0.19354308
 C        2.71781200     0.10956843    -0.28564150
 C       -1.02983299     1.11982985     0.36785658
 C       -2.01330560     0.09858223     0.01715856
 C       -2.84340678    -0.71575103    -0.29018896
 H        1.38631497     0.19354517     1.39264609
 H        0.20888376     0.74251313    -1.37521767
 H        0.83398306     1.96132322    -0.27453997
 H        1.55641826    -2.18309826     0.65649239
 H        0.73660447    -1.78502353    -0.86065164
 H       -0.13497473    -1.65745461     0.66787834
 H        3.42863206    -0.57982124     0.18190052
 H        3.10182843     1.12736839    -0.15680474
 H        2.70489909    -0.10807131    -1.36053298
 H       -1.45007706     2.09758982     0.09931636
 H       -0.89733089     1.14141813     1.45818553
 H       -3.57060559    -1.44275084    -0.55674983
          19
 5-Methylhex-2-yne
 C        1.45638315     0.07399083    -0.33708701
 C        0.44138780    -0.86362795     0.36322185
 C        1.38320482     1.49874977     0.22353640
 C        2.87340363    -0.50041114    -0.21866279
 C       -0.95374058    -0.47459813     0.17602199
 C       -2.10029986    -0.14562924     0.00459954
 C       -3.49093648     0.24224780    -0.19695471
 H        1.18436594     0.10896536    -1.40017385
 H        0.67456477    -0.89832297     1.43749035
 H        0.58547420    -1.88666538    -0.00966886
 H        2.06399650     2.16734005    -0.31356393
 H        1.66792344     1.51531067     1.28297511
 H        0.37029380     1.90272980     0.14184159
 H        3.60018696     0.13700686    -0.73263556
 H        2.93877690    -1.50320128    -0.65468518
 H        3.18095583    -0.57218337     0.83179498
 H       -4.12852752    -0.63318393    -0.36530104
 H       -3.59961828     0.90066696    -1.06632952
 H       -3.88763789     0.77709228     0.67352082
          24
 6-Methylhept-1-ene
 C       -2.01222779     0.01038588     0.23327867
 C       -0.68213823    -0.76855176     0.27976317
 C        0.44825505    -0.10561954     1.10093730
 C       -1.88166627     1.39656870    -0.41377749
 C       -3.08992387    -0.81598208    -0.48272491
 C        1.49404379     0.68447901     0.27965789
 C        2.39689763    -0.19411049    -0.54146576
 C        3.71993709    -0.25814878    -0.41710987
 H       -2.33848207     0.15759040     1.27376709
 H       -0.34449391    -0.95359881    -0.74925853
 H       -0.89435600    -1.75886380     0.70049034
 H        0.98367243    -0.87209203     1.67254579
 H        0.00382017     0.56807775     1.84476974
 H       -2.84961970     1.90908313    -0.43401339
 H       -1.52976315     1.31512795    -1.44965502
 H       -1.18226401     2.03980779     0.12845787
 H       -4.05595111    -0.29983763    -0.47706199
 H       -3.22786627    -1.79264766    -0.00649823
 H       -2.81600768    -0.99301832    -1.53004442
 H        2.10713746     1.28630947     0.96087420
 H        0.97478891     1.39073598    -0.38169907
 H        1.90974998    -0.82449975    -1.28518697
 H        4.32347810    -0.91620170    -1.03400839
 H        4.25468401     0.35102329     0.30740772
          25
 7-Methyloct-3-yne
 C       -2.38164570    -0.18213192    -0.21759916
 C       -1.56696081     0.95698206     0.42438926
 C       -0.37895979     1.49771912    -0.40859251
 C       -1.59693675    -1.49453620    -0.35642666
 C       -3.67473960    -0.41441471     0.57848042
 C        0.83994151     0.69151990    -0.37291553
 C        3.10029696    -0.71939562    -0.26318137
 C        1.85961572     0.04930297    -0.33068187
 C        4.10656359    -0.15367237     0.75633116
 H       -2.66655198     0.15004467    -1.22743180
 H       -1.20137536     0.64254973     1.41012320
 H       -2.24673486     1.80021802     0.60028128
 H       -0.13330240     2.50391732    -0.04389367
 H       -0.70304210     1.63215766    -1.45018065
 H       -2.22017377    -2.26768344    -0.81936287
 H       -1.28367243    -1.86494190     0.62723142
 H       -0.69686037    -1.37290200    -0.96271326
 H       -4.28864499    -1.19443711     0.11581271
 H       -4.27919291     0.49705983     0.64039394
 H       -3.45023006    -0.73523314     1.60306155
 H        3.56590256    -0.74929022    -1.25712096
 H        2.87026765    -1.76244053    -0.00854710
 H        4.38022811     0.87417165     0.50224803
 H        5.01784907    -0.75956357     0.77228152
 H        3.67807024    -0.14853466     1.76243994
          23
     9H-fluorene
 C       -0.00000000     1.83584782     0.00000007
 C        1.18354355     0.89064173     0.00000006
 C       -1.18354355     0.89064173     0.00000002
 C        0.73375669    -0.44457429     0.00000007
 C       -0.73375669    -0.44457429     0.00000006
 C        2.54149069     1.17597334    -0.00000001
 C       -2.54149069     1.17597334    -0.00000006
 C        1.64889555    -1.49659249     0.00000001
 C       -1.64889554    -1.49659248     0.00000006
 C        3.45631493     0.11995418    -0.00000008
 C       -3.45631494     0.11995418    -0.00000010
 C        3.01187137    -1.20422822    -0.00000006
 C       -3.01187137    -1.20422822    -0.00000002
 H       -0.00000002     2.49478900     0.87823968
 H        0.00000002     2.49478907    -0.87823949
 H        2.89334603     2.20373696    -0.00000004
 H       -2.89334604     2.20373696    -0.00000011
 H        1.31015050    -2.52820016     0.00000001
 H       -1.31015049    -2.52820016     0.00000012
 H        4.52121219     0.32998859    -0.00000016
 H       -4.52121219     0.32998859    -0.00000018
 H        3.73558907    -2.01330563    -0.00000012
 H       -3.73558907    -2.01330564    -0.00000003
          22
    Acenaphthene
 C        1.17381390    -0.89537762    -0.00000002
 C       -0.00000000    -0.11396163    -0.00000001
 C       -0.00000000     1.29830089    -0.00000001
 C        1.27385085     1.92569935     0.00000002
 C        2.42304363     1.16104700     0.00000004
 C        2.39250159    -0.25987999     0.00000001
 C       -1.27385085     1.92569935    -0.00000002
 C       -2.42304363     1.16104699    -0.00000003
 C       -2.39250159    -0.25987999     0.00000000
 C       -1.17381390    -0.89537762     0.00000002
 C        0.78422843    -2.36281672    -0.00000012
 C       -0.78422843    -2.36281672     0.00000012
 H       -3.32585904    -0.81506431     0.00000002
 H       -3.38856145     1.65849271    -0.00000005
 H       -1.33965220     3.00987308    -0.00000003
 H        1.33965219     3.00987308     0.00000003
 H        3.38856145     1.65849271     0.00000007
 H        3.32585904    -0.81506430     0.00000001
 H        1.18412763    -2.88420310     0.87666290
 H        1.18412733    -2.88420283    -0.87666344
 H       -1.18412732    -2.88420283     0.87666344
 H       -1.18412763    -2.88420309    -0.87666291
          24
      Anthracene
 C        1.22195831     0.72161930    -0.00000001
 C        1.22195831    -0.72161931    -0.00000001
 C       -1.22195831     0.72161931    -0.00000001
 C       -1.22195831    -0.72161930    -0.00000001
 C        0.00000000     1.40106150    -0.00000001
 C       -0.00000000    -1.40106150    -0.00000001
 C        2.47617139     1.40459606     0.00000001
 C        2.47617139    -1.40459607    -0.00000001
 C       -2.47617139     1.40459607    -0.00000001
 C       -2.47617139    -1.40459607     0.00000001
 C        3.65476679     0.71220051     0.00000002
 C        3.65476679    -0.71220052     0.00000001
 C       -3.65476679     0.71220051     0.00000001
 C       -3.65476679    -0.71220051     0.00000002
 H        0.00000000     2.48835122    -0.00000001
 H       -0.00000000    -2.48835121    -0.00000001
 H        2.47256024     2.49092621     0.00000002
 H        2.47256025    -2.49092621    -0.00000002
 H       -2.47256025     2.49092621    -0.00000002
 H       -2.47256024    -2.49092621     0.00000002
 H        4.60073531     1.24438602     0.00000004
 H        4.60073531    -1.24438602     0.00000001
 H       -4.60073531     1.24438602     0.00000001
 H       -4.60073531    -1.24438602     0.00000004
          19
 Bicyclo[2.2.1]heptane
 C        0.00000059     1.13253811     0.33368794
 C       -0.00000060    -1.13253810     0.33368797
 C        0.00000004     0.00000002     1.38357632
 C        1.25475468     0.78225580    -0.49924692
 C       -1.25475357     0.78225701    -0.49924738
 C        1.25475354    -0.78225703    -0.49924740
 C       -1.25475469    -0.78225581    -0.49924687
 H        0.00000103     2.15331329     0.72303395
 H       -0.00000102    -2.15331327     0.72303402
 H        0.89069240    -0.00000038     2.02072845
 H       -0.89069222     0.00000045     2.02072859
 H        1.20877832     1.20524797    -1.50759917
 H        2.15959091     1.17545525    -0.02491423
 H       -2.15958956     1.17545816    -0.02491565
 H       -1.20877588     1.20524839    -1.50759991
 H        2.15958955    -1.17545820    -0.02491573
 H        1.20877576    -1.20524841    -1.50759993
 H       -1.20877833    -1.20524802    -1.50759911
 H       -2.15959092    -1.17545525    -0.02491418
          27
 (Butan-2-yl)cyclopentane
 C        0.23183437    -0.10480864     0.65531240
 C        0.88620554     1.28431806     0.47783230
 C        1.48566029    -1.01340279     0.67366209
 C       -0.77843333    -0.49385800    -0.45672333
 C        2.00646744     1.06765063    -0.56229103
 C        2.44995855    -0.41273370    -0.38179030
 C       -1.85927813     0.57990340    -0.72694252
 C       -1.43402120    -1.85404165    -0.15806724
 C       -2.73160948     0.97037233     0.47385626
 H       -0.29042828    -0.16020077     1.61803810
 H        1.32796570     1.58216934     1.43669145
 H        0.18970552     2.07657558     0.19381534
 H        1.26720298    -2.06790020     0.48796396
 H        1.94489802    -0.95930029     1.66745252
 H       -0.21861518    -0.60445231    -1.39662068
 H        2.83204267     1.77166711    -0.42460467
 H        1.62357426     1.23152670    -1.57494728
 H        3.49116990    -0.49240741    -0.05647253
 H        2.38052284    -0.95509872    -1.32964609
 H       -2.50834082     0.20659001    -1.52977464
 H       -1.38497706     1.48189339    -1.12997313
 H       -0.69871332    -2.66106273    -0.10063667
 H       -2.15140484    -2.12094328    -0.94173499
 H       -1.97410709    -1.83791746     0.79507763
 H       -3.26849006     0.11005727     0.88577905
 H       -3.48107339     1.71160246     0.17826855
 H       -2.13840023     1.40858725     1.28266019
          24
    Butylbenzene
 C        0.82968980     0.00008354     0.96084362
 C        1.86134276    -0.00000867    -0.18416502
 C        3.31216137     0.00003447     0.30943518
 C        4.33344258    -0.00006481    -0.83225525
 C       -0.59881640     0.00003851     0.46588048
 C       -1.27181178     1.20061186     0.21518925
 C       -2.57585830     1.20370512    -0.27461065
 C       -3.23293765    -0.00005126    -0.52204508
 C       -2.57580962    -1.20376313    -0.27452134
 C       -1.27176381    -1.20058095     0.21527862
 H        1.00058497     0.87945095     1.59437045
 H        1.00059067    -0.87917893     1.59451501
 H        1.68844352     0.87661054    -0.82255763
 H        1.68844701    -0.87673402    -0.82241283
 H        3.47698678    -0.87693903     0.94975112
 H        3.47698663     0.87711909     0.94959888
 H        4.21462013     0.88342239    -1.46949909
 H        4.21462125    -0.88366402    -1.46934400
 H        5.35965842    -0.00003073    -0.45115091
 H       -0.76786570     2.14355347     0.41114223
 H       -3.08086065     2.14715055    -0.45839802
 H       -4.25030369    -0.00008587    -0.90006826
 H       -3.08077404    -2.14724247    -0.45823886
 H       -0.76777990    -2.14348775     0.41130212
          27
 Butylcyclopentane
 C        0.43951344     0.27527952    -0.48222247
 C        1.26471939    -0.99678207    -0.77643925
 C        1.54878827     1.33671661    -0.31455519
 C        2.50080145    -0.90031198     0.15046452
 C        2.69439639     0.61732352     0.43965898
 C       -0.44231083     0.16232084     0.77714990
 C       -1.61477551    -0.83099379     0.68609151
 C       -2.68664994    -0.51131395    -0.37054617
 C       -3.42793705     0.81046436    -0.13822028
 H       -0.19970577     0.52777183    -1.33562505
 H        1.58391794    -0.97932561    -1.82523240
 H        0.70374164    -1.92503025    -0.63388228
 H        1.20059798     2.23641005     0.20326317
 H        1.89724053     1.65239923    -1.30500564
 H        3.38424947    -1.34981949    -0.31171836
 H        2.32762636    -1.44814950     1.08198298
 H        3.67473699     0.97712446     0.11469597
 H        2.63391235     0.81370507     1.51450467
 H       -0.83141961     1.16019193     1.01677771
 H        0.18245258    -0.12242145     1.63384115
 H       -2.10004287    -0.87978010     1.67044056
 H       -1.22528434    -1.83917543     0.49716581
 H       -3.41566582    -1.33129858    -0.37626668
 H       -2.23749487    -0.50690206    -1.37143945
 H       -3.88947488     0.83431212     0.85584270
 H       -4.22348805     0.95041700    -0.87715204
 H       -2.75866467     1.67365669    -0.21143956
          18
 cis-1,2-dimethylcyclobutane
 C        1.98346503     0.32844655    -0.08481187
 C        0.72127528    -0.35327972     0.42472659
 H        0.93648154    -0.83004824     1.38850994
 C       -0.62350351     0.44305980     0.55932774
 H       -0.86639502     0.74586028     1.58349741
 C       -1.36500548    -0.83108419     0.05416962
 C       -0.01531047    -1.37195177    -0.48880761
 C       -0.78004964     1.64833893    -0.36554417
 H        2.34089961     1.09112201     0.61686537
 H        2.79084886    -0.40102317    -0.21721230
 H        1.81973996     0.81573014    -1.05164187
 H       -1.75062722    -1.43944471     0.87730490
 H       -2.17181021    -0.67600518    -0.66830052
 H        0.12316392    -1.13734977    -1.54935732
 H        0.20434235    -2.43306929    -0.34313668
 H       -0.58478454     1.38890656    -1.41214710
 H       -1.80205564     2.03981865    -0.31190150
 H       -0.09763528     2.46042436    -0.09196865
          18
 cis-1,3-dimethylcyclobutane
 C        1.08801429    -0.00000002    -0.39045418
 C       -1.08801428    -0.00000000    -0.39045416
 C       -0.00000001    -1.08069340    -0.13333794
 C        0.00000001     1.08069338    -0.13333797
 C        2.34910641     0.00000001     0.46049226
 C       -2.34910643     0.00000002     0.46049225
 H        1.35843368    -0.00000002    -1.45319079
 H       -1.35843370    -0.00000001    -1.45319076
 H        0.00000000    -1.39542727     0.91733019
 H       -0.00000003    -1.97507835    -0.76300847
 H        0.00000001     1.97507836    -0.76300846
 H        0.00000004     1.39542726     0.91733016
 H        2.96530002    -0.88465130     0.26206052
 H        2.10145418    -0.00000003     1.52844504
 H        2.96529992     0.88465141     0.26206057
 H       -2.10145424     0.00000004     1.52844504
 H       -2.96529998     0.88465137     0.26206049
 H       -2.96529998    -0.88465134     0.26206052
          13
 (3Z)-penta-1,3-diene
 C       -2.37103151     0.18842704     0.00000015
 C       -1.04549501     0.37299365    -0.00000019
 C       -0.07702362    -0.71168700    -0.00000010
 C        1.26123306    -0.60562634     0.00000001
 C        2.08430313     0.64834461     0.00000008
 H       -2.80527242    -0.80764602     0.00000050
 H       -3.06531021     1.02125342     0.00000010
 H       -0.66053148     1.39018905    -0.00000052
 H       -0.50667862    -1.71270058    -0.00000006
 H        1.83629914    -1.53024072     0.00000010
 H        2.74157873     0.68077437     0.87835112
 H        1.48070397     1.55814605    -0.00000002
 H        2.74157897     0.68077432    -0.87835077
          12
    (2Z)-but-2-ene
 C        0.66733700     0.63309887     0.00000000
 C        1.59088072    -0.55139206    -0.00000000
 H        1.06023964    -1.50612499     0.00000009
 H        2.24814809    -0.53360126    -0.87866486
 H        2.24814824    -0.53360116     0.87866474
 C       -0.66733701     0.63309887    -0.00000000
 C       -1.59088071    -0.55139206     0.00000000
 H       -2.24814791    -0.53360143    -0.87866499
 H       -1.06023961    -1.50612499     0.00000036
 H       -2.24814840    -0.53360102     0.87866461
 H       -1.16852035     1.60046322    -0.00000002
 H        1.16852035     1.60046323    -0.00000001
          28
     cis-decalin
 C        0.05866025     0.77296951     0.68214549
 C       -0.05866026    -0.77296955     0.68214550
 C        0.76360712    -1.41208223    -0.45430284
 C        1.53642659     1.21121432     0.67420443
 C       -0.76360706     1.41208218    -0.45430290
 C       -1.53642660    -1.21121440     0.67420432
 C        2.35409954     0.56063447    -0.45258390
 C       -2.23320786     0.96899587    -0.41049388
 C       -2.35409958    -0.56063437    -0.45258389
 C        2.23320788    -0.96899579    -0.41049397
 H       -0.38588539     1.12874438     1.62365831
 H        0.38588530    -1.12874439     1.62365836
 H        0.33902279    -1.14841533    -1.43119252
 H        0.69537750    -2.50451315    -0.37779954
 H        1.98887752     0.93469957     1.63673577
 H        1.59909814     2.30465627     0.60671876
 H       -0.33902290     1.14841497    -1.43119256
 H       -0.69537730     2.50451310    -0.37779977
 H       -1.59909811    -2.30465634     0.60671839
 H       -1.98887755    -0.93469988     1.63673571
 H        3.40490297     0.86172036    -0.36917412
 H        2.00774722     0.92610263    -1.42825120
 H       -2.79097537     1.41984255    -1.23968219
 H       -2.69484837     1.34183745     0.51499012
 H       -2.00774733    -0.92610244    -1.42825125
 H       -3.40490302    -0.86172025    -0.36917409
 H        2.79097535    -1.41984241    -1.23968233
 H        2.69484848    -1.34183736     0.51498999
          16
     Cyclohexene
 C       -1.49660775     0.02469578    -0.11464857
 C       -0.69815282    -1.21492593     0.31782453
 C        0.69815280    -1.21492592    -0.31782452
 C        1.49660777     0.02469576     0.11464856
 C        0.66421832     1.28128116     0.05853437
 C       -0.66421832     1.28128116    -0.05853437
 H        1.19856486     2.22752179     0.11615177
 H        0.59450912    -1.21302154    -1.41089766
 H        1.24366285    -2.12779072    -0.05455012
 H        1.88348500    -0.11273780     1.13608138
 H        2.38591407     0.14190489    -0.51817491
 H       -1.19856484     2.22752178    -0.11615173
 H       -2.38591406     0.14190494     0.51817489
 H       -1.88348500    -0.11273779    -1.13608138
 H       -1.24366287    -2.12779071     0.05455010
 H       -0.59450916    -1.21302158     1.41089767
          13
    Cyclopentene
 C        1.23675514    -0.34225121     0.09890646
 C        0.00000062    -1.25354521    -0.12501459
 C       -1.23675479    -0.34225241     0.09890647
 C       -0.66611406     1.05040491    -0.04228158
 C        0.66611301     1.05040557    -0.04228158
 H        0.00000079    -1.61595371    -1.15786861
 H        0.00000105    -2.13279808     0.52429610
 H       -1.67314563    -0.48051334     1.09883898
 H       -2.04239196    -0.54909495    -0.61520693
 H       -1.29216205     1.93499887    -0.09680527
 H        1.29216016     1.93500016    -0.09680527
 H        2.04239253    -0.54909294    -0.61520694
 H        1.67314611    -0.48051170     1.09883899
          32
   Decane
 C        0.65068254     0.40521800     0.00000014
 C       -0.65068253    -0.40521778    -0.00000022
 C       -1.91327083     0.46446521     0.00000021
 C       -3.21436263    -0.34595513    -0.00000020
 C       -4.47756875     0.52277997     0.00000030
 C       -5.77229495    -0.29581266    -0.00000024
 C        1.91327079    -0.46446506     0.00000018
 C        3.21436267     0.34595515    -0.00000022
 C        4.47756870    -0.52278008     0.00000050
 C        5.77229498     0.29581241    -0.00000040
 H        5.83203365     0.94141277     0.88354458
 H        0.66580195     1.06726493    -0.87730595
 H       -0.66580181    -1.06726415    -0.87730674
 H       -1.89818469     1.12652726     0.87733257
 H       -3.23029087    -1.00821583    -0.87729728
 H       -4.46184652     1.18384805     0.87691038
 H       -5.83203351    -0.94141149    -0.88354635
 H        1.89818470    -1.12652732     0.87733238
 H        3.23029105     1.00821573    -0.87729739
 H        4.46184644    -1.18384786     0.87691081
 H        6.65586091    -0.35059338     0.00000036
 H        0.66580170     1.06726460     0.87730648
 H       -0.66580180    -1.06726496     0.87730569
 H       -1.89818469     1.12652813    -0.87733150
 H       -3.23029082    -1.00821677     0.87729617
 H       -4.46184646     1.18384913    -0.87690895
 H       -5.83203361    -0.94141252     0.88354510
 H        1.89818448    -1.12652777    -0.87733168
 H        3.23029088     1.00821691     0.87729606
 H        4.46184631    -1.18384956    -0.87690852
 H        5.83203368     0.94141073    -0.88354687
 H       -6.65586094     0.35059304     0.00000008
          38
 Dodecane
 C        0.63437649    -0.43032172    -0.00000058
 C       -0.63437654     0.43032292    -0.00000116
 C        1.92993999     0.38944219    -0.00000162
 C       -1.92993989    -0.38944123    -0.00000110
 C        3.19868222    -0.47119312     0.00000046
 C       -3.19868241     0.47119364     0.00000048
 C        4.49408132     0.34834275    -0.00000100
 C       -4.49408112    -0.34834284    -0.00000090
 C        5.76322849    -0.51163690     0.00000192
 C       -5.76322879     0.51163609     0.00000251
 C        7.05236003     0.31573447     0.00000074
 C       -7.05235981    -0.31573608     0.00000015
 H        0.62362296    -1.09246039     0.87730716
 H        0.62362269    -1.09246220    -0.87730695
 H       -0.62362282     1.09246219    -0.87730845
 H       -0.62362308     1.09246278     0.87730567
 H        1.94069803     1.05158283     0.87730029
 H        1.94069864     1.05157966    -0.87730591
 H       -1.94069856    -1.05157954    -0.87730476
 H       -1.94069754    -1.05158107     0.87730142
 H        3.18792257    -1.13333714    -0.87733015
 H        3.18792216    -1.13333333     0.87733393
 H       -3.18792292     1.13333733    -0.87733038
 H       -3.18792273     1.13333417     0.87733372
 H        4.50572430     1.01071747    -0.87728299
 H        4.50572338     1.01072200     0.87727759
 H       -4.50572392    -1.01071735    -0.87728306
 H       -4.50572267    -1.01072233     0.87727752
 H        5.75189061    -1.17272593    -0.87694977
 H        5.75188946    -1.17272160     0.87695685
 H       -5.75189107     1.17272598    -0.87694854
 H       -5.75189038     1.17271994     0.87695809
 H        7.94023451    -0.32474426     0.00000291
 H        7.10798656     0.96174814     0.88353169
 H        7.10798775     0.96174382    -0.88353329
 H       -7.94023470     0.32474209     0.00000314
 H       -7.10798707    -0.96174425    -0.88353476
 H       -7.10798598    -0.96175099     0.88353021
          16
  (3E)-hexa-1,3-diene
 C        1.86385816     0.49225947     0.31377890
 C        2.87548399    -0.32793653    -0.50678306
 C        0.53259343    -0.18729561     0.43812102
 C       -0.63573392     0.30392608     0.00363202
 C       -1.91186569    -0.38000267     0.12785231
 C       -3.08168686     0.10629646    -0.30177521
 H        0.54102540    -1.16932027     0.91429784
 H       -0.65531139     1.28268661    -0.47685226
 H        1.73267387     1.48232066    -0.13808044
 H        2.28204064     0.65949314     1.31700097
 H        3.03194938    -1.31745673    -0.06377679
 H        2.52004139    -0.47492566    -1.53136464
 H        3.84577407     0.17679043    -0.55014760
 H       -1.88574681    -1.35728390     0.60921844
 H       -4.00792561    -0.44499230    -0.18504971
 H       -3.14962606     1.07639725    -0.78618162
          12
      (2E)-but-2-ene
 C        0.53868485    -0.39148226     0.00000000
 C       -0.53868485     0.39148227    -0.00000000
 C        1.96007077     0.09007726     0.00000000
 C       -1.96007076    -0.09007727    -0.00000000
 H        0.40010846    -1.47353048    -0.00000001
 H       -0.40010848     1.47353050     0.00000001
 H        2.50594611    -0.27608474    -0.87894291
 H        2.50594615    -0.27608486     0.87894283
 H        2.01352787     1.18300412     0.00000007
 H       -2.50594617     0.27608485    -0.87894282
 H       -2.50594610     0.27608471     0.87894292
 H       -2.01352785    -1.18300413    -0.00000008
          18
 (2E)-3-methylpent-2-ene
 C       -1.31463250    -0.45163617     0.57363719
 C        0.04238431     0.11984509     0.21537497
 C       -2.35518123    -0.35159511    -0.55682493
 C        0.08259201     1.61655549     0.02645054
 C        1.10187907    -0.68887374     0.09263517
 C        2.51833291    -0.33672203    -0.26086795
 H        0.93600618    -1.75250958     0.26694069
 H       -1.70727412     0.07182101     1.45758343
 H       -1.19953450    -1.50277890     0.85997402
 H       -3.30572516    -0.79908301    -0.24896811
 H       -2.55609297     0.68764844    -0.83500353
 H       -2.00737636    -0.87653926    -1.45250482
 H        1.08925424     1.99788756    -0.15150442
 H       -0.54261128     1.93047103    -0.81837753
 H       -0.31699579     2.12609341     0.91299303
 H        3.20923471    -0.65511862     0.53046008
 H        2.83321610    -0.85959512    -1.17334520
 H        2.67043121     0.73220380    -0.42467886
          18
 (2E)-4-methylpent-2-ene
 C        1.02639033     0.00000001    -0.31323749
 C        1.79852774     1.26644071     0.10062922
 C        1.79852715    -1.26644100     0.10062941
 C       -0.35946677     0.00000034     0.27715986
 C       -1.49880617    -0.00000011    -0.41222130
 C       -2.87569156     0.00000010     0.18569352
 H       -0.40290806     0.00000092     1.36902890
 H       -1.45177150    -0.00000070    -1.50218752
 H        0.93026044    -0.00000006    -1.40717058
 H        2.80458007     1.27207035    -0.33302771
 H        1.90605563     1.31906552     1.19062512
 H        1.27846108     2.17151460    -0.22739331
 H        1.27846021    -2.17151468    -0.22739327
 H        1.90605471    -1.31906588     1.19062533
 H        2.80457960    -1.27207105    -0.33302725
 H       -3.44974068    -0.87895165    -0.13442559
 H       -3.44974095     0.87895124    -0.13442680
 H       -2.83836306     0.00000086     1.27921454
          18
     (2E)-hex-2-ene
 C       -3.16326154     0.26673520    -0.11528404
 C       -1.78392709    -0.29686149    -0.29533876
 C       -0.72241369     0.01175486     0.44785564
 C        0.66192302    -0.54170715     0.26305413
 C        1.70661347     0.54192860    -0.06322505
 C        3.12436996    -0.01974660    -0.20307551
 H       -3.50587192     0.78065945    -1.02252962
 H       -3.89513050    -0.52563948     0.08749665
 H       -3.19999291     0.98105002     0.71276178
 H       -1.66464961    -1.01875935    -1.10452322
 H       -0.84035769     0.73577849     1.25652392
 H        0.97745796    -1.06060599     1.18084895
 H        0.65605073    -1.29710550    -0.53295645
 H        1.41334650     1.05160972    -0.98925780
 H        1.68931353     1.30716855     0.72390387
 H        3.84597059     0.77004628    -0.43506821
 H        3.45005941    -0.50769288     0.72262313
 H        3.17768099    -0.76528346    -1.00449132
          15
    (2E)-pent-2-ene
 C        1.30996895     0.57859836    -0.12715674
 C       -0.05422605     0.01198369    -0.40394439
 C        2.34855225    -0.50620467     0.20600487
 C       -1.15967231     0.28490848     0.28716038
 C       -2.51868333    -0.29036992     0.01382727
 H        1.65892017     1.13915454    -1.00631077
 H        1.24883321     1.29986729     0.69639851
 H       -0.11569142    -0.68935607    -1.23857369
 H        3.33815412    -0.06793349     0.37074323
 H        2.06368380    -1.05573492     1.10880447
 H        2.43607454    -1.23199551    -0.61001584
 H       -1.09570813     0.98339875     1.12275603
 H       -2.90373358    -0.83569038     0.88499762
 H       -3.24938717     0.49847617    -0.20614670
 H       -2.49932434    -0.97982031    -0.83559713
          18
    Ethylbenzene
 C        2.94872915     0.46642110    -0.00000049
 H        3.96860537     0.07041181    -0.00000046
 H        2.83972492     1.10203930     0.88481397
 H        2.83972451     1.10203823    -0.88481567
 C        1.93507537    -0.68010527     0.00000042
 H        2.12076879    -1.32149274    -0.87211373
 H        2.12076889    -1.32149141     0.87211554
 C        0.46830733    -0.28454341     0.00000017
 C       -0.50586917    -1.29245464    -0.00000005
 H       -0.19065993    -2.33306601    -0.00000013
 C       -1.86179871    -0.98591574    -0.00000020
 H       -2.59594414    -1.78591003    -0.00000038
 C       -2.27784128     0.34595834    -0.00000013
 H       -3.33547742     0.58946157    -0.00000024
 C       -1.32316757     1.35730430     0.00000009
 H       -1.63284296     2.39804652     0.00000013
 C        0.03725666     1.04396524     0.00000024
 H        0.76302164     1.84966583     0.00000040
          15
 Ethylcyclopropane
 C       -0.33323279    -0.13255334     0.46493754
 C       -1.21788292     0.90750720    -0.17713131
 C       -1.69059496    -0.52243386    -0.06030045
 C        0.92919058    -0.59827475    -0.23144132
 C        2.13184922     0.31481627     0.03590987
 H       -0.24673506    -0.07086617     1.54815511
 H       -1.68450552     1.65794725     0.45201756
 H       -0.93941028     1.26794809    -1.16288578
 H       -1.72952440    -1.11780615    -0.96736101
 H       -2.47836287    -0.74812457     0.65055854
 H        1.16745336    -1.62177334     0.08783064
 H        0.74144509    -0.65283989    -1.31195550
 H        2.35969617     0.36256102     1.10668378
 H        3.02846685    -0.04499057    -0.47897025
 H        1.93268316     1.33632177    -0.30478407
          26
    Fluoranthene
 C        0.73700408    -2.39308338    -0.00007168
 C        2.15803500    -2.42554353     0.00001680
 C        2.92713761    -1.27743861     0.00007784
 C        0.10211267    -1.17045282    -0.00005837
 C       -1.29925420    -0.71314202    -0.00005533
 C        0.90034548     0.00001135    -0.00001168
 C        2.30154285    -0.00003941     0.00004317
 C        0.10215119     1.17052441    -0.00003140
 C        2.92720330     1.27732104     0.00003621
 C        2.15817453     2.42547072    -0.00000711
 C        0.73713860     2.39311568    -0.00003885
 C       -1.29924290     0.71321639    -0.00004754
 C       -2.49931034    -1.41208156    -0.00000437
 C       -2.49932559     1.41211348     0.00000372
 C       -3.70104827     0.69766208     0.00006013
 C       -3.70104346    -0.69764220     0.00006621
 H        0.18274575    -3.32688408    -0.00014847
 H        2.65271461    -3.39205789     0.00003788
 H        4.01092257    -1.34857996     0.00016538
 H        4.01099193     1.34838514     0.00006089
 H        2.65292193     3.39195132    -0.00002091
 H        0.18304684     3.32701188    -0.00008732
 H       -2.50962086    -2.49793590     0.00000834
 H       -2.50974041     2.49795847     0.00001075
 H       -4.64431212     1.23458175     0.00011578
 H       -4.64430426    -1.23456921     0.00012266
          19
      Hept-1-yne
 C       -1.14835735     0.39643369    -0.00000008
 C        0.22383718    -0.28403737     0.00000016
 C       -2.31641840    -0.59663701     0.00000039
 C        1.38765654     0.72870159     0.00000029
 C       -3.68688634     0.08747335    -0.00000041
 C        2.70061937     0.09239849     0.00000001
 C        3.77090676    -0.45551346    -0.00000037
 H       -1.23034941     1.05321206     0.87771103
 H       -1.23034945     1.05321130    -0.87771175
 H        0.31939351    -0.93458321    -0.87756442
 H        0.31939327    -0.93458314     0.87756482
 H       -2.23324087    -1.25212795     0.87698945
 H       -2.23324050    -1.25212924    -0.87698766
 H        1.30079697     1.38431123     0.87695734
 H        1.30079681     1.38431162    -0.87695645
 H       -4.49949306    -0.64585967     0.00000011
 H       -3.81195980     0.72322762    -0.88373729
 H       -3.81196008     0.72322918     0.88373530
 H        4.72075001    -0.93095817    -0.00000043
          19
      Hept-3-yne
 C        3.48782690    -0.70057992    -0.24580007
 C        2.65417626     0.37548539     0.47472332
 C        1.24556326     0.36286897     0.08770156
 C        0.08914886     0.33907830    -0.25151334
 C       -1.32091514     0.30370755    -0.62925471
 C       -2.23755285    -0.24159374     0.48548066
 C       -3.70985155    -0.26982002     0.06814540
 H        3.45235460    -0.55769123    -1.32939909
 H        3.10362210    -1.70053991    -0.02592772
 H        4.53330902    -0.65410215     0.07459321
 H        3.08113212     1.36600406     0.26922205
 H        2.73582110     0.23344164     1.56045055
 H       -1.44556114    -0.31177775    -1.53113604
 H       -1.65395895     1.31323753    -0.90794914
 H       -2.11095895     0.37695386     1.38119827
 H       -1.90264856    -1.24913801     0.75683491
 H       -3.86127297    -0.90450907    -0.81236175
 H       -4.07132664     0.73403120    -0.18219031
 H       -4.34183188    -0.65989899     0.87189059
          18
       Hex-1-ene
 C       -0.51790242     0.29038381    -0.12056854
 C       -1.82004188    -0.48963939     0.09219785
 C        0.73120935    -0.60950214    -0.14353408
 C       -3.06063716     0.40842527     0.11600848
 C        1.99823592     0.15514014    -0.40197996
 C        3.03782607     0.22709782     0.42457965
 H       -0.40378866     1.04204278     0.67144427
 H       -0.57879411     0.85040058    -1.06413989
 H       -1.92530416    -1.24095310    -0.70195649
 H       -1.75559005    -1.05135055     1.03365397
 H        0.59763566    -1.36963375    -0.92768985
 H        0.81410623    -1.15237093     0.80626227
 H       -3.97407554    -0.17490930     0.26997083
 H       -3.17045566     0.95669966    -0.82645310
 H       -2.99796952     1.14823202     0.92190290
 H        2.03532241     0.69709577    -1.34792658
 H        3.04469946    -0.29442895     1.37835101
 H        3.92430830     0.80462273     0.18303570
          16
       Hex-3-yne
 C       -2.88140485    -0.40897839     0.49401993
 C       -1.98228419     0.57303426    -0.28012850
 C       -0.57657374     0.17544551    -0.29038845
 C        0.57657394    -0.17544534    -0.29038874
 C        1.98228406    -0.57303420    -0.28012861
 C        2.88140480     0.40897820     0.49402006
 H       -2.56243282    -0.48702051     1.53710643
 H       -2.83450840    -1.40834495     0.05251552
 H       -3.92246073    -0.07181098     0.47548323
 H       -2.07498427     1.57537412     0.15843760
 H       -2.34463485     0.66299722    -1.31270885
 H        2.34463490    -0.66299693    -1.31270884
 H        2.07498400    -1.57537408     0.15843728
 H        2.56243254     0.48702027     1.53710647
 H        2.83450860     1.40834478     0.05251572
 H        3.92246063     0.07181063     0.47548358
          50
      Hexadecane
 C        0.63745272    -0.42575793     0.00000316
 C       -0.63745277     0.42576033     0.00000221
 C        1.92716940     0.40321696    -0.00000051
 C       -1.92716929    -0.40321482     0.00000161
 C        3.20198211    -0.44843493     0.00000364
 C       -3.20198232     0.44843659     0.00000441
 C        4.49181536     0.38032106    -0.00000305
 C       -4.49181512    -0.38032011    -0.00000108
 C        5.76644686    -0.47157237     0.00000346
 C       -5.76644722     0.47157241     0.00000497
 C        7.05624938     0.35673996    -0.00000487
 C       -7.05624904    -0.35674100    -0.00000484
 C        8.33117046    -0.49466227     0.00000312
 C       -8.33117094     0.49466002     0.00000341
 C        9.61471834     0.34134295    -0.00000603
 C       -9.61471796    -0.34134652    -0.00000852
 H        0.63143574    -1.08796502     0.87730617
 H        0.63143403    -1.08796979    -0.87729623
 H       -0.63143459     1.08796955    -0.87729918
 H       -0.63143542     1.08797004     0.87730324
 H        1.93322568     1.06542536     0.87730096
 H        1.93322575     1.06541714    -0.87730817
 H       -1.93322478    -1.06542096     0.87730478
 H       -1.93322603    -1.06541727    -0.87730434
 H        3.19587303    -1.11064822    -0.87729372
 H        3.19587474    -1.11063692     0.87730954
 H       -3.19587356     1.11064848    -0.87729401
 H       -3.19587525     1.11063996     0.87730928
 H        4.49799932     1.04251096    -0.87731243
 H        4.49799968     1.04252475     0.87729593
 H       -4.49799880    -1.04252303     0.87729848
 H       -4.49799887    -1.04251081    -0.87730987
 H        5.76020892    -1.13378640    -0.87731917
 H        5.76021022    -1.13377088     0.87733782
 H       -5.76020916     1.13378690    -0.87731732
 H       -5.76021172     1.13377046     0.87733969
 H        7.06341407     1.01917084    -0.87729298
 H        7.06341451     1.01918787     0.87727038
 H       -7.06341266    -1.01917090    -0.87729370
 H       -7.06341404    -1.01918991     0.87726965
 H        8.32427704    -1.15582318    -0.87694195
 H        8.32427789    -1.15580534     0.87696165
 H       -8.32427990     1.15580155     0.87696310
 H       -8.32427731     1.15582247    -0.87694050
 H       10.50686990    -0.29316662     0.00000030
 H        9.66601173     0.98770321    -0.88354558
 H        9.66601232     0.98772165     0.88352000
 H      -10.50687019     0.29316212    -0.00000193
 H       -9.66600978    -0.98770522    -0.88354930
 H       -9.66601215    -0.98772689     0.88351628
          21
 Isopropylbenzene
 C       -2.06143453    -1.07866470    -0.00000765
 C       -0.68099750    -1.27343624    -0.00001068
 C        0.20339559    -0.19097825    -0.00000349
 C       -0.33821604     1.10092689     0.00000676
 C       -1.71565477     1.30189532     0.00000972
 C       -2.58456268     0.21148805     0.00000257
 C        1.70704350    -0.41905469    -0.00000552
 C        2.37123990     0.14594384     1.26895349
 C        2.37124358     0.14597952    -1.26894660
 H        3.44325743    -0.07898305     1.27716775
 H        2.25975165     1.23419939     1.32439556
 H        1.92524286    -0.28089210     2.17240450
 H        3.44326077    -0.07894880    -1.27716469
 H        1.92524815    -0.28082963    -2.17241105
 H        2.25975761     1.23423686    -1.32435765
 H        0.32328302     1.96245236     0.00001245
 H       -2.11210573     2.31275689     0.00001762
 H       -3.65859737     0.36765439     0.00000487
 H       -2.72656166    -1.93686760    -0.00001337
 H       -0.28189480    -2.28439265    -0.00001870
 H        1.86680716    -1.50479447    -0.00002055
          18
 Isopropylcyclopropane
 C       -0.57580514     0.00000003     0.44424506
 C       -1.75855422    -0.75542017    -0.10538385
 C       -1.75855422     0.75542017    -0.10538394
 C        0.75463194     0.00000000    -0.28902672
 C        1.56142961    -1.26705733     0.03104367
 C        1.56142967     1.26705730     0.03104371
 H       -0.47883926     0.00000010     1.52911910
 H       -2.41590136    -1.27177350     0.58604740
 H       -1.63755846    -1.25890010    -1.05987621
 H       -1.63755846     1.25889998    -1.05987636
 H       -2.41590136     1.27177358     0.58604725
 H        0.53577383     0.00000002    -1.36699677
 H        1.80609576    -1.31308793     1.09914904
 H        2.50468690    -1.28912195    -0.52533534
 H        0.99670197    -2.17048212    -0.21996870
 H        0.99670206     2.17048212    -0.21996862
 H        2.50468695     1.28912190    -0.52533530
 H        1.80609581     1.31308785     1.09914908
          15
 Methylcyclobutane
 C        0.55021837    -0.00000003    -0.54214704
 C       -0.51397253     1.08833461    -0.20224259
 C       -0.51397257    -1.08833462    -0.20224256
 C       -1.37559322     0.00000002     0.49604389
 C        1.76285873    -0.00000000     0.38461516
 H        0.88917368    -0.00000005    -1.58320392
 H       -0.99896713     1.48839473    -1.09731202
 H       -0.17633141     1.92963927     0.41058166
 H       -0.17633151    -1.92963931     0.41058168
 H       -0.99896719    -1.48839468    -1.09731200
 H       -2.44712708     0.00000004     0.28146338
 H       -1.24749496     0.00000007     1.58197917
 H        2.38680463     0.88582274     0.22020807
 H        2.38680481    -0.88582258     0.22020791
 H        1.45953707    -0.00000012     1.43833300
          21
 Methylcyclohexane
 C       -2.50764431    -0.00000001     0.08346129
 C       -1.03075145    -0.00000002    -0.32354895
 C       -0.30463026    -1.26238353     0.17404076
 C        1.18192947    -1.26678390    -0.21171069
 C        1.89344881    -0.00000002     0.28495035
 C        1.18192949     1.26678391    -0.21171060
 C       -0.30463028     1.26238355     0.17404068
 H       -3.02718066    -0.88539324    -0.29926495
 H       -3.02718067     0.88539321    -0.29926500
 H       -2.61291192     0.00000003     1.17518952
 H       -0.98022222    -0.00000005    -1.42366666
 H       -0.80147694    -2.15792746    -0.21939954
 H       -0.39559909    -1.31436576     1.26933518
 H        1.27120956    -1.32512217    -1.30572723
 H        1.67366300    -2.16161188     0.18750673
 H        2.94111631    -0.00000001    -0.03768020
 H        1.90519141    -0.00000007     1.38414158
 H        1.27120971     1.32512231    -1.30572713
 H        1.67366298     2.16161184     0.18750698
 H       -0.39559925     1.31436594     1.26933508
 H       -0.80147691     2.15792744    -0.21939980
          14
 Methylcyclopentadiene
 C        0.15337612    -1.17935612     0.00000002
 C       -0.72979623     0.04890108     0.00000000
 C        1.55011019    -0.61461231    -0.00000002
 C        0.06588622     1.13831915     0.00000001
 C        1.47534378     0.72880991    -0.00000000
 C       -2.22395610    -0.00842123    -0.00000001
 H       -0.03481220    -1.81688887     0.87638408
 H       -0.03481226    -1.81688898    -0.87638395
 H        2.44649047    -1.22065294    -0.00000003
 H       -0.27320428     2.16821176     0.00000001
 H        2.31056330     1.41923998     0.00000000
 H       -2.61012931    -0.54077080    -0.87915283
 H       -2.61012934    -0.54077064     0.87915288
 H       -2.65840737     0.99542953    -0.00000011
          16
 Methylcyclopentene
 C        2.26001432    -0.01355860    -0.03846596
 C        0.76432783    -0.05927610    -0.00133703
 C       -0.01503419    -1.14336955    -0.02232200
 C       -1.48413097    -0.81181792     0.08431920
 C       -1.51222847     0.72208257    -0.15006506
 C       -0.06568225     1.20441973     0.12286933
 H        2.66409723     0.47168069     0.85994960
 H        2.69506366    -1.01463916    -0.10691142
 H        2.61898926     0.57391626    -0.89364232
 H        0.35251791    -2.16416600    -0.06841812
 H       -2.10188324    -1.35526461    -0.64050949
 H       -1.87362789    -1.08052354     1.07742948
 H       -2.25466850     1.23292779     0.46880751
 H       -1.77068596     0.92368108    -1.19457084
 H        0.04356274     1.63174924     1.13103250
 H        0.25452303     1.98941198    -0.57361507
          12
 Methylcyclopropane
 C        0.20704784     0.00000000     0.48796841
 C        1.56972918     0.00000000    -0.16902902
 H        1.47671229     0.00000006    -1.26077349
 H        2.15089998    -0.88532989     0.11339918
 H        2.15090002     0.88532984     0.11339927
 H        0.23257368    -0.00000000     1.57514347
 C       -0.93953134    -0.75542656    -0.13491450
 H       -1.63883252    -1.27038525     0.51517506
 H       -0.75776456    -1.26139329    -1.07813228
 C       -0.93953134     0.75542656    -0.13491450
 H       -1.63883253     1.27038525     0.51517505
 H       -0.75776457     1.26139328    -1.07813228
          25
       Non-1-yne
 C       -1.06414845     0.41216688    -0.00000038
 C        0.15114230    -0.52239875    -0.00000015
 C       -2.40467462    -0.33126670     0.00000024
 C        1.48810371     0.22545976    -0.00000009
 C       -3.62127243     0.60157223    -0.00000045
 C        2.70081817    -0.72815400    -0.00000039
 C       -4.95610351    -0.14974884     0.00000059
 C        3.98046130    -0.02720976     0.00000009
 C        5.02203781     0.57350838     0.00000057
 H       -1.01422784     1.07199308     0.87742061
 H       -1.01422814     1.07199222    -0.87742203
 H        0.10257092    -1.18225651    -0.87777145
 H        0.10257077    -1.18225630     0.87777131
 H       -2.45445293    -0.99162075     0.87740421
 H       -2.45445301    -0.99162213    -0.87740269
 H        1.55125591     0.87992329     0.87758721
 H        1.55125580     0.87992368    -0.87758710
 H       -3.57146004     1.26078815    -0.87695446
 H       -3.57145969     1.26078994     0.87695219
 H        2.64666984    -1.38725823    -0.87697367
 H        2.64666965    -1.38725904     0.87697228
 H       -5.80503672     0.54138059    -0.00000005
 H       -5.04904361    -0.79126159    -0.88362002
 H       -5.04904334    -0.79125961     0.88362267
 H        5.94690100     1.09588052     0.00000057
          25
       Non-2-yne
 C        0.71294336     0.47153685    -0.28687410
 C        1.94191781     1.18415512     0.31742488
 C        0.26842472    -0.79573212     0.45550096
 C        3.31040814     0.76649978    -0.24898807
 C       -0.98872933    -1.45256532    -0.15691273
 C        3.72152857    -0.68889832     0.00143340
 C       -2.18125759    -0.60957784    -0.09885601
 C       -3.15877914     0.09248706    -0.03708632
 C       -4.34757969     0.93328280     0.03259559
 H       -0.13659620     1.16360288    -0.29578952
 H        0.91177787     0.22848618    -1.34062146
 H        1.94173169     1.04890616     1.40813870
 H        1.83589593     2.26322342     0.15210271
 H        0.06120178    -0.54643352     1.50351180
 H        1.06985839    -1.54198239     0.46422389
 H        4.07383998     1.42694363     0.18180330
 H        3.31962356     0.96211483    -1.32987592
 H       -1.18895374    -2.39814379     0.36379815
 H       -0.78168286    -1.72180435    -1.20217600
 H        3.68964941    -0.93369757     1.06932142
 H        4.74242075    -0.87138667    -0.35027651
 H        3.06766197    -1.39364263    -0.52147435
 H       -5.24010107     0.34300689     0.26972562
 H       -4.53292041     1.44401200    -0.91924617
 H       -4.24715942     1.70332648     0.80595420
          25
       Non-4-yne
 C        2.29083786    -0.17186390    -0.09782060
 C        3.74366967     0.15749703     0.25976882
 C        1.31495716     0.96664123     0.26343622
 C        4.71682232    -0.96986529    -0.09814566
 C       -3.45351411    -0.25632570     0.54974935
 C       -2.59723531     0.07019124    -0.69134034
 C       -0.07363638     0.66528471    -0.07349438
 C       -4.90209835    -0.59183533     0.18691030
 C       -1.21073808     0.39429958    -0.36769504
 H        1.97739618    -1.08680825     0.41965476
 H        2.20951470    -0.38302891    -1.17109398
 H        3.81277779     0.37487978     1.33417688
 H        4.04438787     1.07943633    -0.25597684
 H        1.62732152     1.88644527    -0.25037946
 H        1.39432359     1.18277801     1.33795848
 H        4.46112734    -1.89540112     0.42969388
 H        5.74616170    -0.70857626     0.16713623
 H        4.69379863    -1.18583687    -1.17212203
 H       -3.42439853     0.59905079     1.23415803
 H       -2.99433550    -1.09511493     1.08506132
 H       -3.05529279     0.90859424    -1.23454552
 H       -2.62455912    -0.78400879    -1.38226494
 H       -5.38723868     0.24585393    -0.32688049
 H       -5.49145900    -0.82019815     1.08027197
 H       -4.95423945    -1.46173309    -0.47767070
          29
   Nonane
 C       -0.00000000     0.36547209    -0.00000015
 C        1.28233342    -0.47478928    -0.00000016
 C       -1.28233343    -0.47478927     0.00000028
 C        2.56448189     0.36531640     0.00000031
 C       -2.56448189     0.36531640    -0.00000029
 C        3.84723599    -0.47427021    -0.00000059
 C       -3.84723599    -0.47427021     0.00000047
 C        5.12299315     0.37359210     0.00000035
 C       -5.12299315     0.37359209    -0.00000022
 H        0.00000013     1.02769910     0.87728898
 H       -0.00000013     1.02769865    -0.87728962
 H        1.28233580    -1.13703548    -0.87731628
 H        1.28233553    -1.13703598     0.87731559
 H       -1.28233571    -1.13703520     0.87731661
 H       -1.28233563    -1.13703626    -0.87731525
 H        2.56540947     1.02779403    -0.87727407
 H        2.56540973     1.02779260     0.87727577
 H       -2.56540954     1.02779401     0.87727410
 H       -2.56540967     1.02779262    -0.87727574
 H        3.84655340    -1.13548562     0.87693099
 H        3.84655340    -1.13548369    -0.87693364
 H       -3.84655343    -1.13548541    -0.87693127
 H       -3.84655337    -1.13548390     0.87693336
 H        6.02098682    -0.25261301    -0.00000058
 H        5.16818263     1.02039472     0.88354254
 H        5.16818241     1.02039700    -0.88354019
 H       -6.02098683    -0.25261301     0.00000040
 H       -5.16818257     1.02039506    -0.88354216
 H       -5.16818247     1.02039665     0.88354057
          17
      Norbornene
 C       -0.06532242     1.12738317     0.32369186
 C       -0.06532243    -1.12738317     0.32369186
 C       -0.02666386     0.00000000     1.38218564
 C        1.21851554     0.78021302    -0.50600038
 C        1.21851553    -0.78021303    -0.50600039
 C       -1.24885343     0.66873224    -0.51563958
 C       -1.24885344    -0.66873224    -0.51563957
 H       -0.10006083     2.15542199     0.68755136
 H       -0.10006084    -2.15542199     0.68755137
 H       -0.90282185     0.00000001     2.03565411
 H        0.88759755     0.00000000     1.98644897
 H        1.18042969     1.20551239    -1.51178301
 H        2.11157378     1.17651180    -0.01233223
 H        2.11157376    -1.17651183    -0.01233225
 H        1.18042967    -1.20551239    -1.51178302
 H       -1.88658473     1.32784385    -1.09286344
 H       -1.88658475    -1.32784385    -1.09286343
          22
       Oct-1-yne
 C        3.36996672    -0.17678072     0.22379627
 C        2.26277208     0.16886512    -0.77889248
 C        1.09610529     0.97260949    -0.17962112
 C        0.29151759     0.26769504     0.92732368
 C       -0.40366961    -1.03952555     0.51675952
 C       -1.46588321    -0.88523918    -0.59643710
 C       -2.55936331     0.01218553    -0.23534339
 C       -3.45452323     0.75084227     0.08026955
 H        3.00876286    -0.83176080     1.02325586
 H        4.20163228    -0.69033730    -0.26912840
 H        3.77030307     0.72829822     0.69506586
 H        1.88671943    -0.75415542    -1.23882531
 H        2.69599744     0.75316038    -1.60021493
 H        0.41724233     1.27057174    -0.98845324
 H        1.49215836     1.91039247     0.23228343
 H       -0.46977471     0.96378242     1.29845698
 H        0.94818295     0.05434408     1.77920812
 H       -0.88898019    -1.47262957     1.39861304
 H        0.33420559    -1.77548904     0.17632491
 H       -1.87724917    -1.87393759    -0.83601015
 H       -0.99298195    -0.52496031    -1.51870334
 H       -4.24975088     1.40148374     0.34993865
          22
       Oct-3-yne
 C        1.65453616     0.15626965     0.09575371
 C        3.09649532    -0.25476522    -0.21854343
 C        0.63341980    -0.95245777    -0.23145551
 C        4.11414317     0.84335944     0.10487579
 C       -0.74539407    -0.57260827     0.06386517
 C       -3.24872128     0.16749781     0.60585934
 C       -1.87391657    -0.23649928     0.32153654
 C       -4.01438351     0.62791791    -0.64863785
 H        1.39240179     1.05928650    -0.46904876
 H        1.56484562     0.42079883     1.15647787
 H        3.17372947    -0.52552911    -1.28020187
 H        3.34593667    -1.16384432     0.34513970
 H        0.89353675    -1.86034664     0.33038144
 H        0.72116071    -1.22233602    -1.29308323
 H        3.90977336     1.75351406    -0.46997079
 H        5.13467524     0.52386910    -0.12883119
 H        4.08337459     1.11055074     1.16706872
 H       -3.24574465     0.97640558     1.34836386
 H       -3.78569578    -0.66760286     1.07482877
 H       -3.51808141     1.48438775    -1.11344737
 H       -5.03641869     0.92049632    -0.38841717
 H       -4.06342557    -0.17485167    -1.38961129
          20
 1,4-Diethenylbenzene
 C       -1.42300220     0.19807684     0.00002086
 C        1.42300222     0.19807688    -0.00006058
 C       -0.69157982    -1.00448470    -0.00004085
 C        0.69157986    -1.00448468    -0.00008213
 C       -0.69461850     1.39532311     0.00003351
 C        0.69461850     1.39532313    -0.00001439
 C       -2.88892891     0.25164755     0.00006342
 C        2.88892894     0.25164757    -0.00008431
 C       -3.74368465    -0.77556142    -0.00000182
 C        3.74368458    -0.77556145     0.00015180
 H       -1.21716528    -1.95375145    -0.00006078
 H        1.21716537    -1.95375141    -0.00014953
 H       -1.23064744     2.34037847     0.00007715
 H        1.23064741     2.34037851    -0.00000446
 H       -3.30053885     1.26016578     0.00015572
 H        3.30053893     1.26016575    -0.00029999
 H       -3.41991695    -1.81126633    -0.00010143
 H       -4.81503677    -0.60948335     0.00004071
 H        3.41991676    -1.81126630     0.00040870
 H        4.81503673    -0.60948350     0.00010663
          13
      Pent-2-yne
 C        1.40809518     0.62225208     0.00000177
 C        2.28417422    -0.64447978     0.00000004
 C       -0.02267432     0.32774414    -0.00000125
 C       -2.62164161    -0.24921731     0.00000239
 C       -1.19792780     0.06300827    -0.00000491
 H        1.65523007     1.23634719     0.87601724
 H        1.65523410     1.23635331    -0.87600820
 H        2.08247423    -1.25556942    -0.88416163
 H        2.08246188    -1.25558013     0.88415148
 H        3.34536491    -0.37675638     0.00000904
 H       -3.12128208     0.16317517    -0.88402571
 H       -3.12129469     0.16328672     0.88397150
 H       -2.79247861    -1.33182220     0.00006955
          13
  Penta-1,4-diene
 C       -0.00000005     0.66910364     0.00000520
 C       -1.17866274    -0.17369177     0.42113631
 C        1.17866334    -0.17368361    -0.42114019
 C       -2.36917498    -0.17330010    -0.17126857
 C        2.36917447    -0.17330331     0.17126693
 H       -0.30642093     1.32139231    -0.82858164
 H        0.30642025     1.32137829     0.82860329
 H       -1.00010432    -0.83278499     1.27010131
 H        1.00010634    -0.83276086    -1.27011787
 H       -2.58193420     0.46642238    -1.02399570
 H       -3.18029709    -0.80693542     0.17249437
 H        3.18029717    -0.80693221    -0.17250645
 H        2.58193220     0.46640313     1.02400647
          47
     Pentadecane
 C        8.97014391    -0.39552263    -0.00000359
 C        7.69444046     0.45242436     0.00000038
 C        6.41161723    -0.38706041    -0.00000166
 C        5.12950733     0.45311772     0.00000175
 C        3.84708265    -0.38703722    -0.00000018
 C        2.56477091     0.45331334     0.00000219
 C        1.28237052    -0.38692028     0.00000097
 C        0.00000002     0.45336662     0.00000162
 C       -1.28237056    -0.38692017     0.00000182
 C       -2.56477090     0.45331353     0.00000030
 C       -3.84708267    -0.38703700     0.00000196
 C       -5.12950736     0.45311792    -0.00000179
 C       -6.41161720    -0.38706031     0.00000127
 C       -7.69444054     0.45242430    -0.00000429
 C       -8.97014383    -0.39552292    -0.00000041
 H        9.86818964     0.23061276    -0.00000199
 H        9.01528635    -1.04233736     0.88353376
 H        9.01528506    -1.04233099    -0.88354567
 H        7.69380977     1.11363995     0.87693309
 H        7.69380847     1.11364617    -0.87692764
 H        6.41250263    -1.04954098    -0.87727601
 H        6.41250360    -1.04954675     0.87726833
 H        5.12955946     1.11536865     0.87731591
 H        5.12955847     1.11537417    -0.87730824
 H        3.84704182    -1.04927529    -0.87728917
 H        3.84704217    -1.04927988     0.87728535
 H        2.56480414     1.11555525     0.87729481
 H        2.56480342     1.11555894    -0.87728764
 H        1.28235832    -1.04916612    -0.87728802
 H        1.28235801    -1.04916816     0.87728842
 H        0.00000029     1.11561166     0.87729168
 H       -0.00000019     1.11561206    -0.87728815
 H       -1.28235785    -1.04916789    -0.87728576
 H       -1.28235865    -1.04916618     0.87729068
 H       -2.56480373     1.11555897     0.87729025
 H       -2.56480374     1.11555559    -0.87729220
 H       -3.84704133    -1.04928015    -0.87728319
 H       -3.84704267    -1.04927458     0.87729133
 H       -5.12955931     1.11537521     0.87730756
 H       -5.12955873     1.11536801    -0.87731658
 H       -6.41250217    -1.04954824    -0.87726752
 H       -6.41250383    -1.04953926     0.87727684
 H       -7.69380990     1.11364793     0.87692236
 H       -7.69380867     1.11363808    -0.87693837
 H       -9.01528467    -1.04233969    -0.88353635
 H       -9.01528624    -1.04232924     0.88354310
 H       -9.86818970     0.23061228    -0.00000491
          24
    Phenanthrene
 C        0.72785022     0.38510250     0.00000000
 C       -0.72785021     0.38510250     0.00000000
 C        1.42093457    -0.86001015     0.00000001
 C       -1.42093457    -0.86001015    -0.00000000
 C        0.67836303    -2.08594774     0.00000001
 C       -0.67836304    -2.08594773    -0.00000000
 C        1.49910191     1.56868000    -0.00000001
 C       -1.49910191     1.56868000     0.00000001
 C        2.83310358    -0.87319966     0.00000001
 C       -2.83310358    -0.87319966    -0.00000001
 C        2.87917888     1.53086024    -0.00000001
 C       -2.87917888     1.53086024     0.00000001
 C        3.55654058     0.29978837    -0.00000000
 C       -3.55654058     0.29978837    -0.00000001
 H        1.23145213    -3.02088951     0.00000001
 H       -1.23145214    -3.02088951    -0.00000001
 H        1.00624123     2.53367766    -0.00000002
 H       -1.00624123     2.53367766     0.00000003
 H        3.34206465    -1.83299109     0.00000001
 H       -3.34206465    -1.83299109    -0.00000002
 H        3.44280495     2.45843789    -0.00000002
 H       -3.44280495     2.45843788     0.00000002
 H        4.64148860     0.27524482    -0.00000000
 H       -4.64148860     0.27524482    -0.00000001
          14
 Phenylacetylene
 C        0.14077532     1.21060992    -0.00000017
 H       -0.40790985     2.14595030    -0.00000027
 C        1.53094162     1.20642735     0.00000011
 H        2.07042349     2.14815076     0.00000021
 C        2.23028817     0.00000011     0.00000025
 H        3.31547359     0.00000018     0.00000046
 C        1.53094178    -1.20642722     0.00000011
 H        2.07042378    -2.14815057     0.00000021
 C        0.14077548    -1.21060998    -0.00000017
 H       -0.40790957    -2.14595042    -0.00000027
 C       -0.57232515    -0.00000007    -0.00000030
 C       -1.99814199    -0.00000017    -0.00000056
 C       -3.20275348    -0.00000025     0.00000063
 H       -4.26512160     0.00000336     0.00000088
          19
 (Prop-1-en-2-yl)benzene
 C       -0.24587056    -0.04381111    -0.00797739
 C       -1.73089921    -0.09812793    -0.02285578
 C        0.43822001     1.16693504    -0.19652125
 C        0.52295961    -1.20012438     0.20578924
 C        1.82996949     1.21612245    -0.20122369
 C        1.91208812    -1.15260686     0.20385566
 C       -2.48275409     1.15087927     0.37747394
 C        2.57479258     0.05666962    -0.00382347
 C       -2.39584643    -1.20121247    -0.38798504
 H       -0.12034431     2.08255944    -0.35562674
 H        0.02157303    -2.14182406     0.40157420
 H        2.33191397     2.16579906    -0.35879446
 H        2.48009821    -2.06144673     0.37735207
 H       -2.13332549     1.53687405     1.34162982
 H       -3.55459089     0.95210643     0.45004778
 H       -2.34675192     1.95586196    -0.35474871
 H        3.65935570     0.09494782    -0.00118433
 H       -3.48027812    -1.23375926    -0.37541652
 H       -1.89015975    -2.09761716    -0.72872142
          19
 (Prop-2-en-1-yl)benzene
 C       -0.03017100    -0.35926651     0.21517456
 C       -1.46324364    -0.81424743     0.44012030
 C        0.99208380    -1.28512186    -0.00640461
 C        0.29571367     1.00172124     0.23842503
 C        2.30878165    -0.86710931    -0.19459816
 C        1.60901705     1.42332335     0.05218610
 C        2.62168770     0.48936798    -0.16501243
 C       -2.44955320    -0.15508903    -0.48860898
 C       -3.49919558     0.56495698    -0.10218088
 H       -1.76022418    -0.61485353     1.47785498
 H       -1.50840021    -1.90309725     0.30723732
 H        0.75510640    -2.34544009    -0.03007136
 H       -0.49155826     1.73265492     0.39771872
 H        3.08861095    -1.60292171    -0.36543191
 H        1.84301949     2.48332256     0.07496498
 H        3.64566206     0.81781078    -0.31191587
 H       -2.25526734    -0.29310551    -1.55175002
 H       -4.17953786     1.01502933    -0.81778734
 H       -3.72295173     0.72803915     0.94895304
          21
   Propylbenzene
 C        2.69763483     0.78948768    -0.97511235
 C        2.53337708    -0.49126639    -0.15203816
 C        1.49971732    -0.37141401     0.98938546
 C        0.07838322    -0.17335549     0.50885234
 C       -0.53883720     1.08056294     0.55346003
 C       -1.84271982     1.25713788     0.09239866
 C       -2.55509441     0.17654850    -0.42137482
 C       -1.95417366    -1.08086971    -0.46882395
 C       -0.65206387    -1.25103204    -0.00721037
 H        1.75371715     1.08651019    -1.44239236
 H        3.43803906     0.65451003    -1.76988354
 H        3.03312877     1.62209467    -0.34590081
 H        2.24061357    -1.31769760    -0.81172261
 H        3.49969084    -0.77244478     0.28462333
 H        1.55005438    -1.28044244     1.60126386
 H        1.78473422     0.46169257     1.64350447
 H        0.00782408     1.92773823     0.95857938
 H       -2.30207097     2.23984176     0.13873890
 H       -3.57135218     0.31060440    -0.77798504
 H       -2.50314436    -1.93156349    -0.86107924
 H       -0.19432646    -2.23642126    -0.04104392
          26
   Pyrene
 C       -0.71231027     0.00000000    -0.00000000
 C        0.71231028    -0.00000000     0.00000000
 C       -1.42706532    -1.23447366     0.00000000
 C        1.42706532    -1.23447366     0.00000000
 C       -1.42706532     1.23447367     0.00000000
 C        1.42706532     1.23447366     0.00000000
 C       -0.67939841    -2.46032053     0.00000000
 C        0.67939841    -2.46032053     0.00000000
 C       -0.67939841     2.46032054     0.00000000
 C        0.67939842     2.46032053     0.00000000
 C       -2.82870432    -1.20863053    -0.00000000
 C        2.82870431    -1.20863053    -0.00000000
 C       -2.82870432     1.20863053    -0.00000000
 C        2.82870432     1.20863052    -0.00000000
 C       -3.51831072     0.00000000    -0.00000000
 C        3.51831071    -0.00000000    -0.00000000
 H       -1.22950392    -3.39710334     0.00000000
 H        1.22950391    -3.39710334     0.00000000
 H       -1.22950391     3.39710335     0.00000000
 H        1.22950392     3.39710334     0.00000000
 H       -3.37429698    -2.14781788    -0.00000000
 H        3.37429697    -2.14781788    -0.00000000
 H       -3.37429698     2.14781788    -0.00000000
 H        3.37429698     2.14781787    -0.00000000
 H       -4.60381355     0.00000000    -0.00000000
 H        4.60381355    -0.00000001    -0.00000000
          16
  Styrene
 C       -0.37932001    -1.27705352    -0.00000192
 H       -0.00241550    -2.29612518     0.00000119
 C       -1.75242445    -1.04883799     0.00003479
 H       -2.43888102    -1.88974442     0.00006443
 C       -2.24204657     0.25452476     0.00003131
 H       -3.31160933     0.43817615     0.00005666
 C       -1.34544699     1.32463544    -0.00001227
 H       -1.71839131     2.34422026    -0.00002447
 C        0.02423954     1.09459710    -0.00004684
 H        0.70468317     1.93967965    -0.00009489
 C        0.53583526    -0.21380348    -0.00003562
 C        1.97404859    -0.51595603    -0.00005944
 H        2.20777936    -1.57988555    -0.00019696
 C        2.99115491     0.34960230     0.00008190
 H        4.01834986     0.00262282     0.00004657
 H        2.84991855     1.42554267     0.00024371
          24
 tert-butylbenzene
 C        0.72492438    -1.17796173     0.00000046
 C        0.00846813     0.02917071     0.00000055
 C        0.75063523     1.21504281     0.00000036
 C        2.14612936     1.19888651     0.00000004
 C        2.83681434    -0.00773748    -0.00000005
 C        2.11543331    -1.20056815     0.00000016
 C       -1.52830267     0.00581098    -0.00000008
 C       -2.13564531     1.42005289     0.00000687
 C       -2.03075163    -0.73421823    -1.26117017
 C       -2.03075333    -0.73423039     1.26116214
 H        0.24558642     2.17337994     0.00000012
 H        2.69031023     2.13855434    -0.00000019
 H        3.92201235    -0.02142179    -0.00000030
 H        2.63679438    -2.15304926     0.00000006
 H        0.18866006    -2.12172860     0.00000042
 H       -3.22837828     1.35174186     0.00000828
 H       -1.84124451     1.99031982     0.88687902
 H       -1.84124786     1.99032805    -0.88686116
 H       -3.12602848    -0.76753307     1.27324787
 H       -1.66594825    -1.76453391     1.30038942
 H       -1.69603729    -0.22684140     2.17175603
 H       -3.12602675    -0.76752186    -1.27325727
 H       -1.69603513    -0.22681988    -2.17175868
 H       -1.66594506    -1.76452081    -1.30040692
          18
  trans-1,2-dimethylcyclobutane
 C       -0.76706359    -1.34327262     0.11607829
 C       -0.69024768     0.18971749     0.36223744
 C        0.69024768     0.18971748    -0.36223742
 C        0.76706357    -1.34327263    -0.11607830
 C       -1.80457668     1.08651458    -0.15618493
 C        1.80457670     1.08651456     0.15618493
 H       -1.31431300    -1.56875062    -0.80565888
 H       -1.16564121    -1.97109808     0.91739290
 H       -0.52833073     0.37771688     1.43187777
 H        0.52833071     0.37771688    -1.43187775
 H        1.31431298    -1.56875064     0.80565887
 H        1.16564118    -1.97109810    -0.91739291
 H       -1.98581077     0.90966146    -1.22290240
 H       -2.74580586     0.90355283     0.37501306
 H       -1.55655488     2.14715419    -0.03186319
 H        1.98581087     0.90966138     1.22290237
 H        2.74580585     0.90355285    -0.37501314
 H        1.55655488     2.14715417     0.03186326
          18
  trans-1,3-dimethylcyclobutane
 C       -0.89805085    -0.00000001    -0.41190878
 C        1.07950591    -0.00000000     0.52976433
 C       -0.00311302     1.08583414     0.25271209
 C       -0.00311301    -1.08583416     0.25271208
 C       -2.38975155     0.00000001    -0.11172335
 C        2.23919458     0.00000001    -0.46301270
 H       -0.74507081     0.00000001    -1.49691908
 H        1.47647419    -0.00000001     1.54987863
 H       -0.45128281     1.46655183     1.17654469
 H        0.29581604     1.94005075    -0.36291877
 H        0.29581605    -1.94005075    -0.36291879
 H       -0.45128279    -1.46655185     1.17654469
 H       -2.88215940     0.88477676    -0.53175336
 H       -2.57219075     0.00000006     0.96950614
 H       -2.88215940    -0.88477678    -0.53175328
 H        1.87959851     0.00000000    -1.49867101
 H        2.87133833    -0.88569368    -0.33276906
 H        2.87133830     0.88569372    -0.33276906
          13
 (3E)-penta-1,3-diene
 C       -2.49495958     0.26313728     0.00000003
 C       -1.32661211    -0.38835497    -0.00000002
 C       -0.02208522     0.25154064    -0.00000003
 C        1.14383760    -0.40823340     0.00000001
 C        2.49868420     0.22967596     0.00000001
 H       -2.53970251     1.34865656     0.00000005
 H       -3.44309590    -0.26267262     0.00000004
 H       -1.32442922    -1.47809349    -0.00000004
 H       -0.01645673     1.34195094    -0.00000007
 H        1.12466832    -1.49844580     0.00000005
 H        3.08194957    -0.07543536     0.87850096
 H        2.42998618     1.32141935    -0.00000010
 H        3.08194966    -0.07543553    -0.87850082
          28
   trans-decalin
 C        0.00000000     0.72836196    -0.25647737
 C       -0.00000000    -0.72836196     0.25647737
 C        1.27531954     1.46565938     0.18107708
 C       -1.27531955     1.46565938     0.18107707
 C        1.27531955    -1.46565939    -0.18107706
 C       -1.27531955    -1.46565938    -0.18107709
 C        2.54766943     0.72466696    -0.25326308
 C       -2.54766944     0.72466696    -0.25326307
 C        2.54766944    -0.72466696     0.25326306
 C       -2.54766944    -0.72466696     0.25326308
 H        0.00000001     0.68459051    -1.35866270
 H       -0.00000001    -0.68459051     1.35866270
 H        1.27198738     2.48571487    -0.22341747
 H        1.27043153     1.56815897     1.27632652
 H       -1.27198739     2.48571486    -0.22341749
 H       -1.27043153     1.56815899     1.27632651
 H        1.27198738    -2.48571486     0.22341752
 H        1.27043153    -1.56815901    -1.27632649
 H       -1.27198738    -2.48571487     0.22341746
 H       -1.27043153    -1.56815896    -1.27632652
 H        3.43731304     1.25461617     0.10666198
 H        2.60861498     0.72370980    -1.35068445
 H       -3.43731304     1.25461616     0.10666198
 H       -2.60861499     0.72370979    -1.35068445
 H        3.43731305    -1.25461616    -0.10666202
 H        2.60861503    -0.72370979     1.35068444
 H       -3.43731305    -1.25461617    -0.10666197
 H       -2.60861499    -0.72370979     1.35068445
          41
       Tridecane
 C       -0.00000007     0.37874953     0.00000048
 C        1.28254113    -0.46126126     0.00000367
 C       -1.28254105    -0.46126163    -0.00000304
 C        2.56438018     0.37981722     0.00000566
 C       -2.56438025     0.37981659    -0.00000602
 C        3.84755848    -0.45917056     0.00000530
 C       -3.84755854    -0.45917122    -0.00000587
 C        5.12867258     0.38254239     0.00000352
 C       -5.12867247     0.38254199    -0.00000464
 C        6.41265684    -0.45514408    -0.00000120
 C       -6.41265705    -0.45514399     0.00000110
 C        7.68708414     0.39473442    -0.00000596
 C       -7.68708393     0.39473515     0.00000692
 H        0.00000218     1.04109075    -0.87722410
 H       -0.00000249     1.04109058     0.87722518
 H        1.28282378    -1.12340874     0.87735889
 H        1.28282739    -1.12340946    -0.87735101
 H       -1.28282304    -1.12340937    -0.87735806
 H       -1.28282757    -1.12340957     0.87735183
 H        2.56383455     1.04214164    -0.87722482
 H        2.56383340     1.04213999     0.87723737
 H       -2.56383516     1.04214140     0.87722415
 H       -2.56383313     1.04213893    -0.87723805
 H        3.84832847    -1.12135328     0.87736438
 H        3.84832700    -1.12135387    -0.87735335
 H       -3.84832833    -1.12135418    -0.87736477
 H       -3.84832739    -1.12135425     0.87735299
 H        5.12866958     1.04507778    -0.87723404
 H        5.12867408     1.04507547     0.87724281
 H       -5.12866911     1.04507811     0.87723237
 H       -5.12867395     1.04507435    -0.87724447
 H        6.41301945    -1.11633561     0.87694754
 H        6.41301290    -1.11633520    -0.87695027
 H       -6.41302070    -1.11633559    -0.87694759
 H       -6.41301272    -1.11633503     0.87695023
 H        7.73121118     1.04162729     0.88352615
 H        8.58609893    -0.23000494    -0.00000984
 H        7.73120396     1.04162788    -0.88353800
 H       -7.73121142     1.04162804    -0.88352514
 H       -8.58609906    -0.23000373     0.00001163
 H       -7.73120260     1.04162864     0.88353900
          30
    Triphenylene
 C        0.70961097     1.25556786    -0.00000006
 C       -0.70965006     1.25554578     0.00000011
 C        1.44216672    -0.01327495    -0.00000002
 C       -1.44216631    -0.01331983     0.00000010
 C        0.73260095    -1.24243756    -0.00000002
 C       -0.73256227    -1.24246036    -0.00000005
 C        1.38132173     2.49663254    -0.00000025
 C       -1.38139944     2.49658955     0.00000020
 C        2.85282248    -0.05196593     0.00000006
 C       -2.85282086    -0.05205472     0.00000017
 C        1.47169492    -2.44458836     0.00000005
 C       -1.47161883    -2.44463416    -0.00000022
 C        0.69926108     3.69711521    -0.00000019
 C       -0.69937616     3.69709345     0.00000007
 C        3.55162149    -1.24277231     0.00000011
 C       -3.55158280    -1.24288286     0.00000004
 C        2.85239063    -2.45405370     0.00000010
 C       -2.85231425    -2.45414247    -0.00000018
 H        2.46328963     2.52383190    -0.00000047
 H       -2.46336819     2.52375524     0.00000038
 H        3.41717955     0.87156046     0.00000011
 H       -3.41720668     0.87145410     0.00000030
 H        0.95455205    -3.39533011     0.00000010
 H       -0.95444637    -3.39535982    -0.00000041
 H        1.24894188     4.63280993    -0.00000035
 H       -1.24908608     4.63277106     0.00000014
 H        4.63679453    -1.23444240     0.00000018
 H       -4.63675610    -1.23458672     0.00000008
 H        3.38791040    -3.39792415     0.00000017
 H       -3.38780463    -3.39802959    -0.00000032
          35
 Undecane
 C       -0.00000000    -0.46508055    -0.00000004
 C       -1.28233141     0.37522649     0.00000047
 C        1.28233141     0.37522648     0.00000054
 C       -2.56470868    -0.46499587     0.00000042
 C        2.56470868    -0.46499588    -0.00000025
 C       -3.84685215     0.37512900    -0.00000011
 C        3.84685215     0.37512899     0.00000032
 C       -5.12963353    -0.46441916     0.00000045
 C        5.12963353    -0.46441916    -0.00000054
 C       -6.40537318     0.38347196    -0.00000095
 C        6.40537318     0.38347198    -0.00000022
 H       -0.00000002    -1.12731878     0.87729412
 H       -0.00000000    -1.12731762    -0.87729507
 H       -1.28231671     1.03746177    -0.87728895
 H       -1.28231643     1.03746120     0.87729032
 H        1.28231665     1.03746076     0.87729071
 H        1.28231652     1.03746218    -0.87728856
 H       -2.56472659    -1.12724647    -0.87731295
 H       -2.56472694    -1.12724600     0.87731414
 H        2.56472669    -1.12724554    -0.87731433
 H        2.56472684    -1.12724697     0.87731276
 H       -3.84776611     1.03760942    -0.87727358
 H       -3.84776613     1.03761058     0.87727249
 H        3.84776601     1.03761072    -0.87727217
 H        3.84776621     1.03760926     0.87727390
 H       -5.12896984    -1.12563714    -0.87692996
 H       -5.12897039    -1.12563512     0.87693237
 H        5.12897031    -1.12563674     0.87693016
 H        5.12896994    -1.12563551    -0.87693216
 H       -7.30338693    -0.24270708    -0.00000026
 H       -6.45054550     1.03028070     0.88353857
 H       -6.45054515     1.03027828    -0.88354226
 H        7.30338693    -0.24270706    -0.00000078
 H        6.45054548     1.03027895     0.88354059
 H        6.45054515     1.03028006    -0.88354024
          18
 (2Z)-3-methylpent-2-ene
 C        0.87530282    -0.59759284     0.64679021
 C        0.00684549     0.52628566     0.12093400
 C        1.74769316    -1.25125372    -0.44178073
 C        0.71621808     1.84413083    -0.08102356
 C       -1.29516101     0.40415093    -0.16369876
 C       -2.16748110    -0.81167253    -0.03425666
 H       -1.80859394     1.28792967    -0.54341923
 H        0.26380191    -1.36968685     1.12280856
 H        1.53135301    -0.19994796     1.43286804
 H        2.38456103    -2.03272608    -0.01457226
 H        1.12463801    -1.70657213    -1.21794538
 H        2.40111397    -0.51986909    -0.92798493
 H        0.04962967     2.60366027    -0.49827913
 H        1.11525265     2.22533263     0.86851365
 H        1.57471510     1.74266715    -0.75712282
 H       -3.02178892    -0.61327294     0.62585202
 H       -2.58963232    -1.09329625    -1.00770559
 H       -1.63692855    -1.68216565     0.35779166
          18
 (2Z)-4-methylpent-2-ene
 C        0.79957736     0.00000003    -0.26532492
 C        1.66644935     1.26662753    -0.13619311
 C        1.66644930    -1.26662752    -0.13619328
 C       -0.29042013    -0.00000007     0.77586337
 C       -1.61314242    -0.00000008     0.59854108
 C       -2.37534412     0.00000010    -0.69640546
 H        0.07954507    -0.00000021     1.80283205
 H       -2.23813691    -0.00000027     1.49125375
 H        0.34990241     0.00000010    -1.26469315
 H        2.46749501     1.27146201    -0.88356172
 H        2.13437609     1.31944336     0.85406117
 H        1.06710614     2.17224241    -0.27004765
 H        1.06710605    -2.17224236    -0.27004794
 H        2.13437603    -1.31944350     0.85406100
 H        2.46749498    -1.27146195    -0.88356188
 H       -3.02975743     0.87845950    -0.76291433
 H       -3.02975605    -0.87846025    -0.76291544
 H       -1.72623520     0.00000117    -1.57483903
          18
     (2Z)-hex-2-ene
 C       -1.89940955     0.32556731     0.14823073
 C       -0.50879227     0.78878387     0.63097763
 C       -1.93327215    -1.13915466    -0.29775156
 C        0.51396999     0.82233414    -0.47174270
 C        1.67754134     0.17184718    -0.54792766
 C        2.28059096    -0.76671016     0.45815160
 H        0.24550835     1.46668673    -1.31010353
 H        2.28427120     0.33264544    -1.43872475
 H       -2.62320364     0.48094495     0.95760260
 H       -2.22309161     0.96992675    -0.67993117
 H       -0.17959243     0.14771152     1.45605417
 H       -0.60894586     1.80090940     1.04849638
 H       -2.92976675    -1.42463995    -0.64951576
 H       -1.66768877    -1.80805699     0.52904177
 H       -1.22218643    -1.32066835    -1.10979566
 H        3.24719308    -0.38791428     0.81422943
 H        2.47978499    -1.74631515     0.00571083
 H        1.64235647    -0.92434765     1.33021517
          15
    (2Z)-pent-2-ene
 C        1.03213122    -0.19343335     0.56727166
 C       -0.00473924     0.79450773     0.10798569
 C        2.21533717    -0.29647716    -0.41101103
 C       -1.29317518     0.57581784    -0.16389370
 C       -2.05275501    -0.71675378    -0.06815311
 H        1.41546156     0.12212498     1.54822960
 H        0.59237065    -1.18441602     0.71619745
 H        0.37064721     1.80989282    -0.02464315
 H        2.98029908    -0.98294892    -0.03408342
 H        1.88388333    -0.65855707    -1.38936040
 H        2.68732648     0.68052533    -0.56236458
 H       -1.88739329     1.42728766    -0.49443113
 H       -2.50417154    -0.97505319    -1.03442660
 H       -2.88092368    -0.63069103     0.64689713
 H       -1.42870880    -1.55684180     0.24459303
           4
         Acetylene
 C        0.59943497     0.00000553    -0.00000000
 C       -0.59943497    -0.00000553    -0.00000000
 H        1.66227843    -0.00002375     0.00000000
 H       -1.66227843     0.00002375     0.00000000
          10
           1-Methylcyclopropene
 C       -0.18652768    -0.07073575     0.00000076
 C        1.11172938     0.69822874     0.00000004
 C        0.88681030    -0.79110062    -0.00000052
 C       -1.65445958     0.07677889    -0.00000046
 H        1.44730396     1.20106639    -0.91209080
 H        1.44730717     1.20106576     0.91208990
 H        1.36065793    -1.75781393     0.00000143
 H       -1.98597081     0.64177383    -0.87952673
 H       -1.98598523     0.64167368     0.87958504
 H       -2.15925356    -0.89391595    -0.00005675
          13
    Penta-1,2-diene
 C        2.15302089     0.51312505     0.00000301
 C        1.08412671    -0.23276154    -0.00000044
 C        0.01869591    -0.98488966    -0.00000727
 C       -1.41292628    -0.49305394     0.00000727
 C       -1.56815527     1.02783059    -0.00000344
 H       -1.92474628    -0.92150456     0.87323830
 H       -1.92480512    -0.92148765    -0.87319534
 H       -1.09707536     1.47199301     0.88214298
 H       -2.62551633     1.30885149     0.00025322
 H       -1.09749763     1.47190555    -0.88241992
 H        2.62247570     0.83929207    -0.92490996
 H        2.62247455     0.83929522     0.92491415
 H        0.15316286    -2.06717673    -0.00001304
          13
           Methylidenecyclobutane
 C        1.91958492    -0.00000207     0.09618039
 C        0.60485161    -0.00001287    -0.06708192
 C       -0.45302161     1.09419568    -0.11327812
 C       -0.45303936    -1.09419338    -0.11327236
 C       -1.52409639     0.00000326     0.18811602
 H        2.48488829    -0.92456145     0.16830771
 H        2.48486097     0.92457535     0.16829423
 H       -0.56888932     1.52670264    -1.11392425
 H       -0.35292839     1.91526874     0.60250474
 H       -0.35295937    -1.91529993     0.60247232
 H       -0.56891575    -1.52662685    -1.11395444
 H       -2.41786990    -0.00000139    -0.43925816
 H       -1.83074698     0.00005457     1.23671933
          17
    2-Methylbutane
 C       -1.73263599    -0.82911089     0.00201051
 H       -1.90903356    -0.86541188    -1.08005708
 C       -0.48111699    -0.00073839     0.32465443
 H       -2.62616795    -0.39988307     0.46788969
 H       -1.63158067    -1.86070607     0.35617084
 C       -0.66847060     1.45454377    -0.12827001
 H       -0.34987438    -0.00006566     1.41719688
 C        0.77079941    -0.65233298    -0.29230809
 H        0.67747389    -0.63466650    -1.38753574
 C        2.10100422    -0.01167814     0.11903025
 H        0.78557849    -1.71266307    -0.00820414
 H        2.18340621     1.02261178    -0.22904438
 H        2.21538305    -0.00480872     1.20920240
 H        2.94803853    -0.56529779    -0.29878804
 H       -1.56897130     1.89050460     0.31741003
 H        0.17799848     2.08691967     0.15514466
 H       -0.77818281     1.51160075    -1.21844866
          16
     2,3-Dimethyl-1,3-butadiene
 C        1.11459586     1.46555218     0.00000752
 C        0.71630188     0.18505714    -0.00001123
 C       -0.71630189    -0.18505714     0.00001139
 C       -1.11459585    -1.46555218    -0.00000683
 H        2.16833838     1.72428854     0.00003272
 H        0.41899693     2.29576645    -0.00008441
 C        1.74382148    -0.92364170     0.00000224
 C       -1.74382149     0.92364168    -0.00000299
 H       -2.16833837    -1.72428855    -0.00003203
 H       -0.41899691    -2.29576644     0.00008554
 H        2.75619537    -0.51331311     0.00082214
 H        1.63901042    -1.56694232    -0.88109066
 H        1.63786196    -1.56784550     0.88026977
 H       -1.63786222     1.56784427    -0.88027143
 H       -2.75619541     0.51331317    -0.00082187
 H       -1.63900996     1.56694364     0.88108890
          16
           4-Methylcyclopentene
 C        0.80707703    -0.00001949     0.50640284
 C       -0.13325441    -1.23312713     0.35639412
 C       -0.13324252     1.23313658     0.35638848
 C        1.89835854    -0.00000232    -0.57095735
 H        1.28796266    -0.00001554     1.48961070
 C       -1.36238658    -0.66605518    -0.31245869
 H       -0.38994060    -1.67371610     1.33031906
 H        0.33617763    -2.03628770    -0.22596915
 C       -1.36237671     0.66606635    -0.31244809
 H       -2.15240099    -1.29301120    -0.71285392
 H       -2.15240366     1.29304489    -0.71278457
 H       -0.38985066     1.67381352     1.33029801
 H        0.33627854     2.03616743    -0.22603926
 H        1.45180718    -0.00064127    -1.57216671
 H        2.53822848    -0.88526363    -0.48870647
 H        2.53738975     0.88592371    -0.48938918
          16
          Methylidenecyclopentane
 C       -0.86340672    -0.00001247     0.00000615
 C        0.02744313     1.22885657     0.13142937
 C        0.02746686    -1.22887342    -0.13134982
 C        1.43806977     0.73087154    -0.24193322
 H       -0.31690830     2.06751107    -0.48103148
 H        0.02190563     1.57533541     1.17396649
 C        1.43810590    -0.73083917     0.24187751
 H        1.56927456     0.75947045    -1.33071194
 H        2.23685616     1.33328041     0.19962128
 H        2.23686409    -1.33323055    -0.19975206
 H        1.56942856    -0.75941742     1.33064453
 H       -0.31681943    -2.06747290     0.48122672
 H        0.02187764    -1.57549163    -1.17383959
 C       -2.19296585    -0.00000347    -0.00003387
 H       -2.76533789     0.91960247     0.07859713
 H       -2.76537861    -0.91958240    -0.07867494
          16
           Bicyclo[3.1.0]hexane
 C       -0.74025176     0.75706682    -0.41408941
 C       -0.74024974    -0.75707086    -0.41408591
 C       -1.42524870     0.00000010     0.69846285
 C        0.68729429     1.22969508    -0.17159688
 C        0.68729869    -1.22969355    -0.17159658
 C        1.41592764     0.00000195     0.42252398
 H       -1.35922210     1.31715988    -1.10738280
 H       -1.35922024    -1.31716814    -1.10737572
 H       -2.51021583    -0.00000209     0.69927304
 H       -0.98826646     0.00000390     1.69279658
 H        1.13804815     1.51433561    -1.13048152
 H        0.75050693     2.10439924     0.48563414
 H        0.75051663    -2.10439886     0.48563225
 H        1.13805170    -1.51432986    -1.13048294
 H        1.32565047     0.00000194     1.51342059
 H        2.48616283     0.00000375     0.19885269
          18
        (3Z)-hex-3-ene
 C       -2.78258659    -0.37751348    -0.32417546
 C       -1.50791095    -0.36060720     0.53779977
 C       -0.62642077     0.81916174     0.23091708
 H       -1.80196013    -0.31878611     1.59626921
 H       -0.96521545    -1.30196564     0.40799221
 C        0.62648490     0.81962121    -0.23021930
 C        1.50825525    -0.35953074    -0.53865332
 C        2.78220716    -0.37816536     0.32436042
 H       -2.53535094    -0.47205422    -1.38626787
 H       -3.43366953    -1.21359848    -0.04927398
 H       -3.35491283     0.54818226    -0.19880844
 H        3.35501936     0.54747297     0.20080192
 H        2.53408672    -0.47414087     1.38611737
 H        3.43318189    -1.21410731     0.04876060
 H        1.80321931    -0.31576134    -1.59678575
 H        0.96543459    -1.30110778    -0.41113907
 H        1.09992081     1.78812992    -0.39660320
 H       -1.10009915     1.78733596     0.39858945
          18
        (3E)-hex-3-ene
 C        2.76894744     0.79771243     0.12282915
 C        1.94641608    -0.43845257    -0.27944368
 C        0.57516816    -0.44874753     0.33586756
 H        2.49392879    -1.33979404     0.03152028
 H        1.86044091    -0.48872734    -1.37131914
 C       -0.57525148    -0.44937059    -0.33571487
 C       -1.94647729    -0.43832879     0.27962948
 C       -2.76881217     0.79779890    -0.12316212
 H        2.28165063     1.71788129    -0.21484450
 H        3.77268139     0.76285311    -0.31282037
 H        2.87878551     0.86085369     1.21106859
 H       -2.87884277     0.86064065    -1.21139978
 H       -2.28132708     1.71801181     0.21412646
 H       -3.77250084     0.76328989     0.31262567
 H       -2.49420896    -1.33974607    -0.03071812
 H       -1.86045067    -0.48789799     1.37153444
 H       -0.54633815    -0.44695325    -1.42729756
 H        0.54629149    -0.44447833     1.42745818
          18
             3-Methylpent-1-ene
 C        2.46346182    -0.59679833    -0.29945004
 C        1.41725450    -0.13272186     0.37758796
 C        0.07261403     0.21027996    -0.20881864
 C       -1.01805130    -0.70533994     0.39371994
 H        0.11452118     0.01892395    -1.29024673
 C       -0.23456319     1.70423796     0.00711335
 C       -2.40298942    -0.55420438    -0.24543286
 H       -1.08718092    -0.51335021     1.47348546
 H       -0.68645075    -1.74537212     0.29040053
 H       -2.82497553     0.44242403    -0.08429663
 H       -3.10623186    -1.27898880     0.17706471
 H       -2.35982347    -0.72637031    -1.32701600
 H        3.40599563    -0.82666420     0.18707317
 H        2.41921013    -0.76567871    -1.37246113
 H        1.50740359     0.02309836     1.45433158
 H        0.55302995     2.32844881    -0.42532609
 H       -0.29685587     1.93848475     1.07671731
 H       -1.18360229     1.99265364    -0.45405819
          18
  2-Ethylbut-1-ene
 C       -2.59233594    -0.01687755    -0.00052616
 C       -1.26763001     0.74759003     0.00035808
 H       -3.43545706     0.68067976    -0.00081022
 H       -2.68643515    -0.65437727    -0.88534305
 H       -2.68750450    -0.65483588     0.88384739
 C       -0.00002673    -0.08254373     0.00034066
 H       -1.23659318     1.42038244    -0.86966929
 H       -1.23716148     1.41963381     0.87098038
 C        0.00001583    -1.41595539     0.00029772
 C        1.26759995     0.74753516     0.00009986
 H       -0.91880419    -1.99077372     0.00037890
 H        0.91891881    -1.99063859    -0.00008272
 C        2.59234962    -0.01683627    -0.00040356
 H        1.23721382     1.41990427     0.87048488
 H        1.23657787     1.42004608    -0.87013757
 H        2.68768735    -0.65428685     0.88433423
 H        2.68647279    -0.65493163    -0.88479853
 H        3.43540964     0.68079270    -0.00116797
          18
          2,3-Dimethylbut-1-ene
 C        1.40550760    -0.07566334     1.26508531
 C        0.68400896     0.45986172     0.01373801
 H        0.90623957     0.25431563     2.18141855
 H        2.43980394     0.28341604     1.29328630
 H        1.43943686    -1.17043630     1.27393729
 C       -0.79252446     0.09467117     0.00291204
 H        0.73782002     1.55513383     0.04676090
 C        1.40496751     0.00054470    -1.26785169
 C       -1.73197955     1.04115061     0.03020085
 C       -1.16099661    -1.36904011    -0.03963553
 H       -1.47863462     2.09682746     0.06120196
 H       -2.79033599     0.79760881     0.02264289
 H       -2.24581919    -1.50115236    -0.04729250
 H       -0.76201760    -1.91156452     0.82564712
 H       -0.75551290    -1.86224069    -0.93100141
 H        0.90427147     0.38353721    -2.16251393
 H        1.44038410    -1.09172880    -1.34142150
 H        2.43875461     0.36211328    -1.27563868
          18
          2,3-Dimethylbut-2-ene
 C        0.67267863    -0.00004746     0.00001106
 C       -0.67267864     0.00004785    -0.00001434
 C       -1.52661948     1.24810868    -0.00000870
 C       -1.52697060    -1.24782862     0.00001404
 C        1.52661870    -1.24810874    -0.00004070
 C        1.52697130     1.24782842     0.00003714
 H       -2.18606135     1.26071831    -0.87823557
 H       -0.96137959     2.17936769     0.00128754
 H       -2.18803732     1.25924732     0.87673856
 H       -0.96207303    -2.17934553    -0.00061644
 H       -2.18799279    -1.25915213    -0.87704227
 H       -2.18688104    -1.25979695     0.87791296
 H        2.18580385    -1.26094920     0.87837662
 H        2.18829300    -1.25901713    -0.87659621
 H        0.96137892    -2.17936717    -0.00176146
 H        2.18820640     1.25894558     0.87693484
 H        0.96207500     2.17934577     0.00103882
 H        2.18666893     1.26000179    -0.87801963
          18
             Methylcyclopentane
 C        0.77478475    -0.00147404     0.35636933
 C       -0.04314375    -1.19654883    -0.16551405
 C       -0.04196154     1.19825324    -0.15749488
 C        2.24367185     0.00001816    -0.06263287
 H        0.72170050    -0.00572356     1.45562906
 C       -1.51745289    -0.78038397     0.03538769
 H        0.20644255    -2.13814769     0.33399385
 H        0.17132911    -1.33369692    -1.23398510
 C       -1.51920161     0.77972557     0.02490283
 H       -1.88977808    -1.15262944     0.99532992
 H       -2.16916709    -1.20161136    -0.73537167
 H        0.18164504     1.34877738    -1.22215865
 H        0.20263020     2.13395443     0.35529037
 H       -1.91226673     1.16505407     0.97117037
 H       -2.15659820     1.18743920    -0.76489002
 H        2.33689583     0.00279956    -1.15541435
 H        2.76900350    -0.88477232     0.31336675
 H        2.76817068     0.88343691     0.31771476
          18
  Ethylcyclobutane
 C       -1.34568018     0.60027700     0.26658596
 C       -2.48912964    -0.35787961    -0.08603603
 C       -0.01535797     0.20277179    -0.35999273
 C        1.26493637     1.00616280     0.00740380
 C        0.70779458    -1.08406721     0.13848641
 C        2.05815685    -0.32836482     0.01265895
 H       -1.60670461     1.61823470    -0.05376782
 H       -1.22663657     0.64515793     1.35802932
 H       -2.26643810    -1.37814827     0.24509176
 H       -2.65643561    -0.39163445    -1.16857723
 H       -3.42796031    -0.05231966     0.38667652
 H       -0.12200423     0.16094362    -1.45184473
 H        1.18704107     1.43207253     1.01378543
 H        1.58895917     1.79451696    -0.67747049
 H        0.58027254    -2.00410319    -0.43793605
 H        0.46022527    -1.29383540     1.18523082
 H        2.79959673    -0.47688001     0.80171690
 H        2.53829310    -0.51717754    -0.95215866
          20
             2,3-Dimethylbutane
 C        1.51532441    -1.25375083     0.06130325
 C        0.70836536     0.00001345    -0.31504576
 H        0.57748436    -0.00013002    -1.40837540
 C       -0.70836511    -0.00001297     0.31504541
 C        1.51500288     1.25401834     0.06125754
 C       -1.51532526     1.25375049    -0.06130357
 H       -2.52510097     1.20256466     0.35943893
 H       -1.05456196     2.17401475     0.30630569
 H       -1.61718021     1.34130244    -1.15029431
 C       -1.51500223    -1.25401838    -0.06125698
 H       -0.57748348     0.00013099     1.40837499
 H        1.61701034     1.34120570     1.15025066
 H        2.52475145     1.20351441    -0.35961793
 H        1.05367288     2.17428617    -0.30576751
 H        1.05456472    -2.17401390    -0.30631352
 H        2.52510316    -1.20256204    -0.35943160
 H        1.61717154    -1.34130763     1.15029433
 H       -1.05367146    -2.17428598     0.30576770
 H       -2.52475050    -1.20351498     0.35961928
 H       -1.61701045    -1.34120573    -1.15025003
          15
         1,3,5-Cycloheptatriene
 C        1.47348660     0.00064155    -0.52864155
 C        0.97284619     1.22094994     0.20281857
 C        0.97390678    -1.22013152     0.20272656
 C       -0.33838386     1.52689469     0.26183142
 C       -0.33706204    -1.52717788     0.26186311
 C       -1.41788976     0.68035971    -0.19041371
 C       -1.41733005    -0.68158497    -0.19035725
 H        2.56417390     0.00111140    -0.59179857
 H        1.07860821     0.00059465    -1.55449490
 H        1.69955638     1.87384417     0.67943590
 H        1.70119364    -1.87242425     0.67928918
 H       -0.62967052     2.47733981     0.70549358
 H       -0.62750534    -2.47786053     0.70556392
 H       -2.35532557     1.17843200    -0.42983537
 H       -2.35434754    -1.18045999    -0.42973119
          15
     Quadricyclane
 C       -0.77525930     0.69684629    -0.75734257
 C       -0.77524919     0.69681897     0.75738182
 C       -1.15094442    -0.56380743    -0.00003073
 C        0.77473041     0.69740217     0.75736355
 H       -1.42504229     1.21448053     1.45026718
 C        0.77470411     0.69741959    -0.75736788
 H       -1.42508321     1.21455278    -1.45016985
 C        1.15138173    -0.56293646    -0.00001846
 H        1.42409527     1.21563381    -1.45021810
 H        1.42416776     1.21556447     1.45021083
 C        0.00059552    -1.55231834     0.00000482
 H        2.18570650    -0.88798391    -0.00005653
 H        0.00083385    -2.19268433     0.88985695
 H        0.00082547    -2.19279193    -0.88977499
 H       -2.18501341    -0.88966715    -0.00000286
          17
            1,3-Cycloheptadiene
 C        1.59734176    -0.44601796    -0.06646716
 C        1.29776472     1.01989131    -0.21922825
 C        0.73347872    -1.46355071     0.07448261
 C       -0.72847487    -1.46599760     0.07397777
 C       -0.00242645     1.51760247     0.42723945
 H        1.30234409     1.28255099    -1.28845587
 H        2.13516558     1.58365663     0.21239921
 C       -1.30143291     1.01578792    -0.21832687
 H       -0.00420866     2.61334290     0.38822333
 H       -0.00161618     1.24270961     1.48852459
 C       -1.59574346    -0.45134212    -0.06685293
 H       -1.30806331     1.27946108    -1.28728118
 H       -2.14044722     1.57606459     0.21473241
 H       -2.65368136    -0.70806815    -0.07285769
 H       -1.16360897    -2.45833052     0.17876410
 H        2.65617272    -0.69903417    -0.07162385
 H        1.17190054    -2.45434282     0.18012936
          17
    Tricyclo[4.1.0.0(2,4)]heptane
 C        0.00006286    -1.44872304     0.00003671
 C        1.08379427    -0.51666929     0.54853234
 C        0.66976830     0.92749028     0.33982236
 C       -1.08371543    -0.51664318    -0.54864625
 H       -0.39138731    -2.10307681     0.78859287
 H        0.39137272    -2.10337250    -0.78836243
 C       -1.81717609     0.34788060     0.44949107
 C       -0.66978785     0.92755066    -0.33963741
 H       -1.61358984    -0.81103902    -1.44803165
 H       -0.88231092     1.68081187    -1.09304858
 H       -1.66544243     0.15255108     1.50752215
 H       -2.82072808     0.67063467     0.19275063
 C        1.81705508     0.34800451    -0.44958634
 H        1.61386692    -0.81108409     1.44779898
 H        0.88240372     1.68067338     1.09327829
 H        1.66514082     0.15290607    -1.50764195
 H        2.82066078     0.67073135    -0.19300694
          19
         Ethylidenecyclopentane
 C       -0.81217738     1.24670811     0.16922327
 C       -2.03392066     0.44768512    -0.32183858
 C        0.34578431     0.26466099     0.06217560
 H       -0.96509446     1.53326436     1.21986565
 H       -0.63735741     2.17108742    -0.38923991
 C       -1.74572343    -0.97498639     0.18933418
 H       -2.06582673     0.45010486    -1.41850705
 H       -2.98566398     0.85092863     0.03585370
 C       -0.22656135    -1.14700894    -0.03124623
 H       -2.33918972    -1.74493105    -0.31169102
 H       -1.97577484    -1.03254773     1.26031225
 C        1.63388510     0.60481496     0.02781392
 C        2.79920770    -0.33681568    -0.07951422
 H        3.47262709    -0.23669964     0.78185283
 H        3.40349222    -0.12011440    -0.97016232
 H        2.48310444    -1.38156976    -0.13712623
 H       -0.03415799    -1.56553125    -1.02827302
 H        0.22537811    -1.83840598     0.68739504
 H        1.88884877     1.66351115     0.07983177
          19
            1-Methylcyclohexene
 C        0.31865425     1.20692825     0.09032573
 C       -1.18667485     1.29314491     0.10537580
 C       -1.84731633    -0.01704109    -0.34672609
 H       -1.51454484     2.12277680    -0.53458836
 H       -1.52998728     1.55589726     1.11817860
 C       -1.15882486    -1.21960117     0.30778408
 H       -1.76534876    -0.10635745    -1.43802655
 H       -2.91692181    -0.00490267    -0.10996419
 C        0.32387261    -1.27859440    -0.08590961
 H       -1.65970199    -2.15383067     0.03057250
 H       -1.24000043    -1.12998037     1.39913314
 C        1.01177544     0.06823966    -0.00679205
 H        0.42720621    -1.67399538    -1.10857059
 H        0.85550377    -1.99631077     0.55377451
 C        2.51634247     0.04435637    -0.05320333
 H        0.86029580     2.14916191     0.16216882
 H        2.87609159    -0.44731681    -0.96717259
 H        2.93145566    -0.52736635     0.78746374
 H        2.93994030     1.05211784    -0.02221166
          19
      Cycloheptene
 C       -1.65776099    -0.00574027    -0.17746969
 C       -0.98683491     1.29676327     0.28066262
 C        0.39986889     1.56779871    -0.33295231
 H       -1.64563128     2.13336803     0.01586353
 H       -0.90267873     1.30146801     1.37513618
 C        1.51543679     0.67237551     0.15637539
 H        0.31753930     1.48922861    -1.42828730
 H        0.67249708     2.60939908    -0.13168522
 C       -0.97774590    -1.30355762     0.28047024
 H       -2.69239381    -0.00943364     0.18791846
 H       -1.72525572    -0.00574209    -1.27541485
 C        0.41093600    -1.56509520    -0.33279629
 H       -0.89356011    -1.30765481     1.37493316
 H       -1.63068180    -2.14474547     0.01568397
 C        1.52015673    -0.66173257     0.15639255
 H        0.69075077    -2.60465512    -0.13081420
 H        0.32849753    -1.48784429    -1.42823271
 H        2.41071726    -1.16384983     0.52978695
 H        2.40240900     1.18079531     0.52978249
          19
  1-Methylbicyclo[3.1.0]hexane
 C       -0.74562996     0.13348663    -0.05731350
 C        0.20366092     1.32258944    -0.19372967
 C        1.62558861     0.71731365    -0.22725036
 C        1.52436034    -0.59057931     0.59422662
 C        0.08280502    -1.04484498     0.41575956
 C       -0.48442039    -1.03047860    -0.98646994
 C       -2.14957621     0.39826866     0.43393991
 H       -0.00645584     1.94227235    -1.07362659
 H        0.08416875     1.96803801     0.68670308
 H        1.91673734     0.49329684    -1.25839227
 H        2.38122143     1.40196299     0.16752249
 H        2.25965074    -1.33779508     0.27435167
 H        1.71085107    -0.39068549     1.65685012
 H       -0.32702592    -1.76028766     1.12247444
 H       -1.32079739    -1.69357524    -1.18446730
 H        0.18585892    -0.91058385    -1.83263220
 H       -2.14097033     0.92785989     1.39460029
 H       -2.71246717     1.01576080    -0.27688053
 H       -2.70693730    -0.53411589     0.57160274
          21
         Hept-1-ene
 C       -1.19813481    -0.37643347     0.04478529
 C        0.13835113     0.36968544     0.11987079
 C        1.35216803    -0.57124736     0.23201813
 C       -2.41086087     0.55443767    -0.06960032
 C        2.65528038     0.16656602     0.35234798
 C       -3.74279452    -0.19834608    -0.14531298
 C        3.67092326     0.08199419    -0.50232829
 H       -1.31072218    -1.01176693     0.93481596
 H       -1.18489391    -1.06141517    -0.81478324
 H        0.12816084     1.05134075     0.98163581
 H        0.25850540     1.00421403    -0.76783982
 H        1.38459709    -1.23903401    -0.63780848
 H        1.21402778    -1.21357008     1.11453889
 H       -2.29702612     1.18869677    -0.95879816
 H       -2.42427927     1.23802772     0.78981958
 H        2.74260352     0.82881601     1.21474277
 H       -4.58876712     0.49158771    -0.22714439
 H       -3.90068271    -0.81434201     0.74719492
 H       -3.77164840    -0.86507387    -1.01455119
 H        3.62794336    -0.56308988    -1.37626355
 H        4.58633618     0.64821737    -0.36396340
          21
            (3Z)-3-Methylhex-3-ene
 C        0.69124741     0.57689308    -0.39494197
 C       -0.56303670     0.54259587     0.07121057
 C       -1.22051656    -0.68574410     0.66576635
 C       -1.43630382     1.77380458     0.01919128
 C        1.71336074    -0.52602720    -0.42582149
 C       -2.15308056    -1.41322268    -0.32128188
 C        2.98529564    -0.16955928     0.36370340
 H        1.04781034     1.52435678    -0.80305849
 H       -0.46755114    -1.39155369     1.02843390
 H       -1.80491206    -0.38317674     1.54516379
 H       -1.73766735     2.08434409     1.02859788
 H       -2.36464186     1.58829323    -0.53593589
 H       -0.92410331     2.61458027    -0.45616052
 H        1.29685135    -1.46422101    -0.04655531
 H        1.99500137    -0.72090627    -1.47079202
 H       -2.63631711    -2.27083449     0.15808547
 H       -1.59303096    -1.77853882    -1.18778175
 H       -2.94279421    -0.75184978    -0.69174239
 H        3.73707816    -0.96124900     0.28108840
 H        2.75933975    -0.02282113     1.42472355
 H        3.43292513     0.75789881    -0.01004908
          21
            (3E)-3-Methylhex-3-ene
 C        3.10718030    -0.34251577     0.35430567
 C        1.97058464     0.03665855    -0.61168292
 H        2.94045422     0.09293603     1.34470466
 H        3.17260995    -1.42909191     0.47784252
 H        4.07497064     0.01128649    -0.01583720
 C        0.63858085    -0.50176550    -0.16758753
 H        1.94132974     1.12358813    -0.73286075
 H        2.20602627    -0.37263252    -1.60479701
 C       -0.47846304     0.16418363     0.15019140
 C       -1.72072369    -0.59109688     0.57823896
 H       -2.06215146    -0.20674464     1.55045108
 C       -2.88692189    -0.49627958    -0.42263430
 H       -1.46716711    -1.64574307     0.73155255
 H       -3.22318033     0.53616968    -0.55955483
 H       -2.59033110    -0.88451763    -1.40246682
 H       -3.74577104    -1.07816448    -0.07290912
 H        0.60642680    -1.59008267    -0.08891544
 C       -0.61696397     1.66703774     0.12044855
 H       -0.98454713     2.03700708     1.08644606
 H       -1.34869039     1.98701431    -0.63149614
 H        0.32198009     2.17836298    -0.09739809
          21
         2,4-Dimethylpent-1-ene
 C        1.19653161    -0.18006561    -0.23774724
 C        0.03166266    -0.28759295     0.77593022
 C        2.51976088    -0.57463385     0.43190407
 C        1.28790828     1.22341856    -0.85011831
 C       -1.34830834    -0.05968102     0.20044476
 C       -1.84404833    -1.08000223    -0.79457380
 C       -2.10074755     0.97859325     0.56918827
 H        1.00898272    -0.89522033    -1.05035982
 H        0.06571136    -1.29024897     1.22708175
 H        0.20890322     0.42760708     1.58896610
 H        2.75509854     0.10281445     1.26179053
 H        2.47749984    -1.59225740     0.83511417
 H        3.35201258    -0.52880694    -0.27851986
 H        1.50597560     1.97011190    -0.07649872
 H        2.08744342     1.27576925    -1.59665005
 H        0.35018877     1.51437963    -1.33213441
 H       -1.82387626    -2.08947929    -0.36383341
 H       -2.86692381    -0.86488673    -1.11399600
 H       -1.21167054    -1.11266841    -1.68999822
 H       -1.74998817     1.70858406     1.29241932
 H       -3.09645036     1.13573585     0.16514248
          21
         2,4-Dimethylpent-2-ene
 C       -2.47756726    -0.97757118    -0.04398084
 H       -3.11554182    -0.85255696     0.84119969
 H       -3.11544884    -0.77247766    -0.91416618
 H       -2.16356025    -2.02360076    -0.09168346
 C       -1.29714409    -0.03732742    -0.00099583
 C       -0.04545403    -0.50927218    -0.02189432
 C        1.26016691     0.24261173     0.01259479
 H        1.06561212     1.31942990     0.06649199
 C        2.07000670    -0.02537036    -1.27041478
 C        2.07536035    -0.15138226     1.25907784
 H        1.51920379     0.29442546    -2.16021190
 H        2.28633413    -1.09486659    -1.37871203
 H        3.02721190     0.50737181    -1.24943059
 C       -1.67333708     1.42195548     0.06458173
 H        0.07682659    -1.59360758    -0.07114695
 H       -2.28467044     1.70245736    -0.80326391
 H       -0.81203482     2.09104089     0.09735867
 H       -2.28936278     1.62253342     0.95104405
 H        1.52756780     0.07614248     2.17860494
 H        3.03167048     0.38252880     1.28817054
 H        2.29361289    -1.22593589     1.25802586
          21
      2-Methyl-3-methylidenepentane
 C        1.12049804    -0.27982467     0.35365870
 C       -0.25724366     0.27372637     0.00657213
 C       -1.41142116    -0.60758944     0.44200904
 C       -0.43382624     1.43241915    -0.62982796
 C        1.55163138    -1.35390320    -0.66812666
 C        2.21445896     0.78727907     0.49136298
 C       -2.81479798    -0.16016067     0.03011778
 H        1.02514461    -0.78095144     1.32826693
 H       -1.23639083    -1.62744514     0.07163515
 H       -1.36834542    -0.70022862     1.53774361
 H       -1.41894041     1.80089785    -0.89154518
 H        0.39858671     2.06406321    -0.91818253
 H        2.50229193    -1.81037160    -0.37208197
 H        1.68331699    -0.90574063    -1.65879976
 H        0.81253768    -2.15531978    -0.75930872
 H        3.14363886     0.33274146     0.85065898
 H        1.92228471     1.57192452     1.19543406
 H        2.43736457     1.26226321    -0.47002408
 H       -2.91134305    -0.09732188    -1.05847931
 H       -3.06121918     0.82210295     0.44552014
 H       -3.56338148    -0.87140127     0.39237277
          21
 trans-1,2-dimethylcyclopentene
 C        0.38803031     0.69918889    -0.32731095
 C       -1.01798273     1.23677673     0.00708925
 C        0.38866817    -0.69877849     0.32684180
 C        1.52450144     1.62315302     0.10838735
 H        0.45411573     0.55137681    -1.41668470
 C       -1.95551714    -0.00131474     0.00166198
 H       -1.34200834     2.01855168    -0.68688542
 H       -0.99765671     1.69227590     1.00517409
 C       -1.01621516    -1.23772504    -0.00927093
 H       -2.61383017    -0.00279836    -0.87208350
 H       -2.60779424    -0.00095630     0.87994133
 H       -0.99498269    -1.68863145    -1.00946041
 H       -1.33881275    -2.02310675     0.68130313
 C        1.52667394    -1.62143659    -0.10752057
 H        1.51054735    -1.77543990    -1.19342078
 H        2.50710137    -1.21158681     0.15714901
 H        1.44356504    -2.60535883     0.36697032
 H        0.45337339    -0.55099048     1.41632508
 H        1.50692561     1.77671581     1.19433446
 H        1.44082893     2.60716500    -0.36584052
 H        2.50563292     1.21440553    -0.15536862
          21
 Ethylcyclopentane
 C       -0.80043557    -1.22670329     0.15214387
 C        0.30515567    -0.24244400    -0.26835384
 C       -2.10004080    -0.49756538    -0.22426560
 C       -0.26569911     1.12517013     0.17532553
 C        1.69368372    -0.57424797     0.28562658
 H        0.36118702    -0.25276758    -1.36793977
 C       -1.81315501     0.99983661     0.07127225
 H        0.12604122     1.95510675    -0.41929363
 H        0.02893182     1.31717561     1.21480418
 H       -2.22172950     1.64329611    -0.71331912
 H       -2.28767537     1.31310946     1.00620352
 H        1.65046244    -0.55702261     1.38379363
 C        2.80059565     0.36977229    -0.19796059
 H        1.95257599    -1.60443901     0.00744440
 H       -0.75324475    -1.38440405     1.23879313
 H       -0.70325164    -2.20852337    -0.32267208
 H       -2.30033076    -0.63793852    -1.29289320
 H       -2.97441429    -0.87455157     0.31423502
 H        2.61259934     1.40232493     0.11396344
 H        2.87475938     0.36313152    -1.29153421
 H        3.77606279     0.07537622     0.20237710
          21
      Cycloheptane
 C       -0.31267802    -1.52767898     0.39947870
 C        0.96925970    -1.24909553    -0.40688617
 C        1.77605796     0.00098160    -0.00016373
 C       -1.54206694    -0.75961189    -0.11646404
 C        0.96777937     1.24991431     0.40709663
 C       -1.54296863     0.75809554     0.11632929
 C       -0.31431781     1.52740190    -0.39937458
 H       -0.53676518    -2.59948219     0.33749086
 H       -0.15008597    -1.31593918     1.46530257
 H        1.63843758    -2.11516203    -0.33971375
 H        0.69135311    -1.17666580    -1.46653329
 H        2.44014056    -0.25620840     0.83472448
 H        2.43914209     0.25924197    -0.83553437
 H       -1.63858779    -0.95742327    -1.19362095
 H       -2.44507936    -1.17643931     0.34752312
 H        0.68996525     1.17683973     1.46676020
 H        1.63595251     2.11678409     0.34024856
 H       -2.44638733     1.17385407    -0.34781248
 H       -1.63989536     0.95568747     1.19348428
 H       -0.53947929     2.59897527    -0.33733790
 H       -0.15139907     1.31585487    -1.46517294
          23
    3-Methylhexane
 C       -0.57070248    -0.14239297    -0.21137548
 C       -1.71291122     0.76357473     0.29009843
 C        2.02282135    -0.25109052    -0.36758862
 C       -3.10095718     0.42659797    -0.26650714
 C        0.78845087     0.42016152     0.24856960
 H       -0.58678839    -0.11532726    -1.31224314
 C       -0.76485874    -1.60136115     0.22943117
 C        3.33396782     0.41803287     0.05852042
 H        0.85033218     0.35628873     1.34519504
 H        0.82162546     1.49198191     0.00829821
 H        1.93850518    -0.22565103    -1.46255570
 H        2.05523065    -1.31095186    -0.08898949
 H        3.35632934     1.47228693    -0.23994252
 H        3.46107780     0.38171406     1.14645035
 H        4.20059783    -0.07475304    -0.39386586
 H       -3.10012297     0.43819719    -1.36265340
 H       -3.44543713    -0.56123287     0.05418476
 H       -3.84401186     1.15622689     0.07133286
 H       -1.71606692    -2.00851918    -0.12526625
 H        0.02685765    -2.25015448    -0.15583992
 H       -0.75651505    -1.67944857     1.32398349
 H       -1.47176507     1.80189884     0.02788538
 H       -1.73996445     0.72829952     1.38848807
          23
    3-Ethylpentane
 C        1.49562778     0.86233283    -0.22921351
 C        0.12229928     0.25456509     0.12523868
 C       -0.12059405    -1.08426075    -0.62085388
 C       -0.98698787     1.29160220    -0.14431419
 C        2.69407309     0.09210223     0.33595939
 C       -0.76150170    -2.18726947     0.23154439
 C       -2.40552649     0.86901009     0.25284979
 H        1.58295702     0.93333319    -1.32251567
 H        1.53495594     1.89383130     0.14382532
 H        0.12651348     0.04620993     1.20644991
 H       -0.74158408    -0.89454177    -1.50645836
 H        0.83125421    -1.46485923    -1.00867818
 H       -0.73327247     2.21591562     0.39082872
 H       -0.97244999     1.54919890    -1.21302760
 H        3.63806361     0.56590656     0.04785877
 H        2.65847136     0.06082322     1.43089120
 H        2.72533190    -0.94240663    -0.02172659
 H       -1.73199630    -1.88283567     0.63417169
 H       -0.11990752    -2.44284081     1.08234948
 H       -0.91551245    -3.10038842    -0.35339694
 H       -2.45889349     0.60205467     1.31446980
 H       -3.11507039     1.68514000     0.08106701
 H       -2.75405560     0.00761667    -0.32518524
          23
            2,3-Dimethylpentane
 C        0.27711335    -0.33759106    -0.20844832
 C        1.41839679     0.69952736    -0.16968538
 C       -2.19787802    -0.66136890    -0.79410759
 C        2.82332634     0.10473668    -0.32537776
 C       -1.10616622     0.34430951    -0.39689081
 C       -1.56049211     1.17847865     0.81178414
 H        2.90699768    -0.47272608    -1.25335941
 H        3.08264042    -0.56109251     0.50353311
 H        3.58055878     0.89481639    -0.35767956
 H        1.25525888     1.42885848    -0.97404051
 H        1.37106442     1.26645698     0.76920232
 H       -1.89799457    -1.25281261    -1.66620101
 H       -3.12947059    -0.14327097    -1.04621174
 H       -2.42575297    -1.35840184     0.01974832
 C        0.33081651    -1.28426069     1.00222067
 H        0.43574145    -0.94929329    -1.10983977
 H       -0.81973984     1.93265620     1.09408093
 H       -1.74782362     0.54799053     1.68774374
 H       -2.49424010     1.70375600     0.58424474
 H       -0.98724129     1.03629244    -1.24326652
 H        1.26586640    -1.85147472     1.01832364
 H       -0.48582282    -2.01203880     0.98612318
 H        0.26717043    -0.73160837     1.94615353
          23
          2,2,3-Trimethylbutane
 C        0.64311540     0.00017659     0.00130960
 C       -0.85985955    -0.00006037    -0.43874264
 C       -1.63983963     1.25264657    -0.00160082
 C        1.34878725    -1.25450145    -0.55427305
 H       -1.18314306     2.17873471    -0.35949644
 H       -1.72178896     1.31694955     1.08891396
 H       -2.65944329     1.21692147    -0.39975641
 C        0.80297656     0.02014631     1.53399208
 C        1.35727843     1.23419832    -0.58860872
 H       -0.84280948    -0.00062897    -1.53890873
 C       -1.64045614    -1.25247137    -0.00172731
 H        1.22882649     1.28470860    -1.67615266
 H        2.43261169     1.18731000    -0.38441247
 H        0.98726573     2.17102359    -0.16264208
 H        0.35814776     0.91522347     1.97982312
 H        1.86483083     0.01508453     1.80417027
 H        0.34348459    -0.85490413     2.00420519
 H        1.21337960    -1.33921851    -1.63888028
 H        0.97735538    -2.17549045    -0.09623918
 H        2.42546491    -1.20537358    -0.35802697
 H       -2.66367370    -1.21000107    -0.38985002
 H       -1.71268572    -1.32439533     1.08910408
 H       -1.19073167    -2.17754666    -0.37067001
          18
            1,2-Dimethylbenzene
 C       -1.82365048    -1.47762682    -0.00007123
 C       -0.52707858    -0.70462618    -0.00001266
 C       -0.52713611     0.70466176    -0.00000973
 C        0.69427182    -1.38175437     0.00006889
 C       -1.82385126     1.47748815     0.00007314
 C        0.69419269     1.38181967    -0.00003582
 C        1.90674745    -0.69529146     0.00003792
 C        1.90670242     0.69538021    -0.00005422
 H       -2.43668747    -1.24297324     0.87867902
 H       -1.63930055    -2.55499795     0.00032101
 H       -2.43635757    -1.24354695    -0.87921213
 H        0.69267097    -2.46848479     0.00013965
 H       -2.43618242     1.24394096    -0.87947542
 H       -1.63977360     2.55490855     0.00137192
 H       -2.43724436     1.24188472     0.87832129
 H        0.69262845     2.46854646    -0.00003554
 H        2.84228272    -1.24572110     0.00007023
 H        2.84222197     1.24583665    -0.00013576
          18
            1,3-Dimethylbenzene
 C       -2.52740833     1.06015096    -0.01010949
 C       -1.22196824     0.30056189     0.00771716
 C        0.00039712     0.97699380     0.01633152
 C       -1.20787722    -1.09769846    -0.00040564
 C        1.22293632     0.29897507     0.00846203
 C       -0.00090991    -1.79066279    -0.00429501
 C        2.52768217     1.05969710    -0.01072516
 C        1.20741706    -1.09838399     0.00058302
 H       -2.40504329     2.07529471     0.37837062
 H       -3.29184691     0.55635012     0.58970476
 H       -2.92329845     1.14638214    -1.02981975
 H        0.00087764     2.06471156     0.03311889
 H       -2.14699825    -1.64413081     0.00282343
 H       -0.00120605    -2.87657228    -0.00292094
 H        2.42746756     2.03879843     0.46707561
 H        2.87133236     1.23370595    -1.03823388
 H        3.31964917     0.50865963     0.50539250
 H        2.14586377    -1.64587325     0.00449238
          20
        Bicyclo[2.2.2]oct-2-ene
 C        0.66822498    -0.00165696     1.44265392
 C       -0.66754076     0.00250997     1.44294874
 C       -1.28935100     0.00378647     0.06649438
 C        1.28938958    -0.00372865     0.06593128
 C        0.78058757     1.25151285    -0.69481780
 C       -0.77353560     1.25549305    -0.69540852
 H        1.17233595     1.23750105    -1.71838794
 H        1.17154822     2.15432356    -0.21655308
 H       -1.16023546     2.16104834    -0.21888395
 H       -1.16445973     1.24186390    -1.71930001
 C        0.77321783    -1.25590893    -0.69501008
 H        2.38215843    -0.00694595     0.10625322
 C       -0.78093642    -1.25193785    -0.69378075
 H        1.16009775    -2.16122321    -0.21817831
 H        1.16363048    -1.24282528    -1.71910546
 H       -1.17169170    -2.15451014    -0.21491020
 H       -1.17305564    -1.23843237    -1.71721664
 H       -2.38210070     0.00702995     0.10736840
 H        1.27713044    -0.00329213     2.34124126
 H       -1.27602699     0.00462939     2.34182171
          20
           4-Ethenylcyclohexene
 C        0.60078942    -0.00352770     0.15017029
 C       -0.13368257     1.30980957    -0.19879957
 C       -1.62143165     1.22045933     0.02655112
 H        0.06656811     1.57812878    -1.24807006
 H        0.28685879     2.13197733     0.39390243
 C       -0.18669500    -1.20142137    -0.42015651
 C       -1.60046506    -1.27572664     0.17498013
 H        0.35732312    -2.13260099    -0.22959469
 H       -0.25555968    -1.09202931    -1.51093131
 C       -2.27352075     0.07217742     0.20755183
 H       -1.55958366    -1.69096078     1.19348995
 H       -2.21223013    -1.98215995    -0.40102653
 H       -3.34627842     0.08402521     0.38849676
 H       -2.16956920     2.16035220     0.04178680
 C        2.01834587     0.01636237    -0.34758620
 H        0.61812720    -0.10069802     1.24435943
 C        3.10726319    -0.04569405     0.41346734
 H        2.13015586     0.08854467    -1.43107638
 H        3.04276808    -0.11698081     1.49624934
 H        4.10584390    -0.02824745    -0.01115076
          22
        (Prop-2-en-1-yl)cyclopentane
 C        0.52364521     1.06035604    -0.16913618
 C        0.16695047    -0.35225217     0.32452585
 C        2.03444658     1.17880490     0.10763976
 H        0.32632652     1.12223285    -1.24831356
 H       -0.06559854     1.84734475     0.30958300
 C        1.36039130    -1.19157308    -0.17327547
 H        0.18420848    -0.34312730     1.42523693
 C       -1.20212347    -0.88017222    -0.13289374
 C        2.59824708    -0.26532556    -0.04725374
 H        1.47364539    -2.13098051     0.37677060
 H        1.19299994    -1.45812320    -1.22475711
 H        3.20834809    -0.53700354     0.81943902
 H        3.24749515    -0.35482721    -0.92301449
 H        2.52654341     1.89515552    -0.55635940
 H        2.19597785     1.53696763     1.13032906
 H       -1.24772308    -0.87284525    -1.22983309
 H       -1.28962003    -1.93195444     0.17777214
 C       -2.36080220    -0.10479304     0.42866676
 C       -3.28579390     0.52976040    -0.28644826
 H       -2.42024711    -0.07295733     1.51755372
 H       -3.26749973     0.52629689    -1.37325274
 H       -4.09977573     1.07380897     0.18177771
          22
             1-Ethylcyclohex-1-ene
 C        2.18829315     0.17273557    -0.54290677
 C        1.52414870     1.26521376     0.30188558
 C       -0.00250223     1.21454806     0.14845347
 H        1.89821849     2.25601293     0.02088063
 H        1.78777823     1.11517579     1.35721432
 C        1.71901825    -1.21708286    -0.08959895
 H        3.27992364     0.24344945    -0.48336004
 H        1.91859280     0.32114659    -1.59690116
 C        0.23429150    -1.26415520     0.16833956
 H        2.25722571    -1.51524085     0.82367180
 H        1.98706936    -1.97148822    -0.84101021
 C       -0.55798277    -0.19137641     0.26546255
 H       -0.28968394     1.64492354    -0.82236290
 H       -0.47957019     1.85665651     0.90170977
 H       -0.20468583    -2.25433862     0.28538153
 C       -2.04458955    -0.32104384     0.50173023
 H       -2.29195857    -1.37315642     0.68314489
 C       -2.90630375     0.20871191    -0.65905729
 H       -2.31639293     0.22707083     1.41587906
 H       -2.67943803    -0.32583123    -1.58732855
 H       -2.73364076     1.27486835    -0.83641202
 H       -3.97152533     0.07779120    -0.44341518
          22
             Ethenylcyclohexane
 C        2.31764191    -0.00000601    -0.15768284
 C        1.56209932     1.26615796     0.26958643
 C        0.11960025     1.26606848    -0.25694546
 H        2.08855938     2.16151803    -0.08098185
 H        1.54610160     1.32474854     1.36698804
 C        1.56204201    -1.26610242     0.26963869
 H        3.32971065    -0.00002460     0.26322348
 H        2.43381130     0.00014869    -1.25071847
 C        0.11960559    -1.26617890    -0.25705200
 H        1.54565539    -1.32411300     1.36706307
 H        2.08859114    -2.16159757    -0.08042343
 C       -0.65443053    -0.00003981     0.17297914
 H        0.13299293     1.31727933    -1.35546126
 H       -0.41512801     2.15796899     0.08860853
 C       -2.05052919     0.00006910    -0.38393482
 C       -3.17128975     0.00003531     0.33224195
 H        0.13290882    -1.31781423    -1.35555077
 H       -0.41507242    -2.15802181     0.08874849
 H       -0.72195066    -0.00034688     1.27069258
 H       -4.15093082     0.00015358    -0.13485633
 H       -3.15363881    -0.00015742     1.41918944
 H       -2.11668974     0.00021392    -1.47353607
          22
       Cyclooctene
 C        0.80315065    -1.37231725     0.60571493
 C       -0.45173790    -1.68834491    -0.24363641
 C        1.87692079    -0.49481656    -0.06269516
 C       -1.70936580    -0.84231928     0.04147776
 C       -1.66857251     0.64099260    -0.39393580
 C       -0.77802102     1.52920904     0.44400751
 C        0.54621656     1.63690080     0.31777208
 C        1.37012575     0.84081567    -0.65584401
 H        1.28870320    -2.31509706     0.88474771
 H        0.48886133    -0.90798030     1.54703211
 H       -0.20681342    -1.63014977    -1.31330343
 H       -0.73171185    -2.73372378    -0.06688283
 H        2.66062489    -0.28823106     0.67770590
 H        2.36045333    -1.06190480    -0.86903728
 H       -2.55524277    -1.31578696    -0.47366304
 H       -1.93798219    -0.89567765     1.11426112
 H       -1.36789988     0.68516968    -1.44879792
 H       -2.69113651     1.03359457    -0.35536932
 H       -1.27532436     2.10784431     1.22065387
 H        1.08777168     2.29402594     0.99651513
 H        0.77861964     0.62485936    -1.55265901
 H        2.23542668     1.42493496    -0.99060562
          22
       cis-Bicyclo[4.2.0]octane
 C       -0.35138607    -1.48713443    -0.15122272
 C       -1.76337408    -0.90739580     0.01379655
 H       -0.32187693    -2.54031904     0.15176094
 C        0.70868120    -0.69485737     0.63537002
 H       -0.10447840    -1.47370509    -1.22152455
 H       -2.06621399    -0.94572335     1.07001910
 C       -1.80145874     0.54605753    -0.47931853
 H       -2.48538668    -1.51746320    -0.54113526
 H       -2.82141691     0.94418474    -0.43140685
 H       -1.51004500     0.57010484    -1.53845836
 C       -0.86261406     1.43540707     0.35124743
 H       -1.30168111     1.55336195     1.35187934
 H       -0.80712074     2.44430686    -0.07786155
 C        0.54371401     0.85443508     0.50573689
 C        1.55800448     0.81519627    -0.67314025
 H        1.03737615     1.33346970     1.35923315
 C        2.05756226    -0.55165023    -0.12707645
 H        0.76669235    -1.07309670     1.66147379
 H        2.27936067     1.63367197    -0.74411517
 H        1.06293914     0.70916489    -1.64323196
 H        2.30824581    -1.33289743    -0.85071085
 H        2.90236720    -0.42481995     0.55639199
          22
     trans-Bicyclo[3.3.0]octane
 C        2.30022902    -0.00014044     0.00054972
 C        1.36441868     1.25670502     0.07427160
 C        1.36423846    -1.25662881    -0.07531325
 H        2.95445339    -0.04692541     0.87609907
 H        2.95696042     0.04641844    -0.87313204
 C        0.00005309    -0.69323736     0.32388829
 C       -1.36441822    -1.25670760    -0.07425514
 C       -2.30022898     0.00014339    -0.00059253
 H       -1.71397323    -2.07147191     0.56642674
 H       -1.32611704    -1.64550053    -1.09918785
 C       -1.36423907     1.25662638     0.07532830
 C       -0.00005304     0.69324100    -0.32387489
 H       -2.95702715    -0.04641068     0.87303912
 H       -2.95438625     0.04693207    -0.87619197
 H       -1.32560973     1.64339873     1.10103274
 H       -1.71379275     2.07260383    -0.56380244
 H        1.32559969    -1.64344095    -1.10100209
 H        1.71380065    -2.07258214     0.56384360
 H        1.32612671     1.64545721     1.09922032
 H        1.71396516     2.07149470    -0.56638279
 H        0.00051975    -0.53659237     1.41530436
 H       -0.00051904     0.53660014    -1.41529183
          22
           Bicyclo[2.2.2]octane
 C        0.77895661    -0.97574140     1.07340033
 C       -0.77911776    -0.97988377     1.06943130
 C        1.29782443    -0.00085702    -0.00065419
 H        1.16953184    -1.98083238     0.87828057
 H        1.16305099    -0.67902682     2.05590625
 C       -1.29779158     0.00091497     0.00071271
 H       -1.16981604    -0.69409410     2.05252622
 H       -1.16325040    -1.98529981     0.86332229
 C        0.77794699    -0.44272638    -1.38187291
 C       -0.78008735    -0.43535977    -1.38306251
 H        1.16905658     0.22858570    -2.15465245
 H        1.16091121    -1.44231563    -1.61653724
 H       -1.17215160    -1.42930005    -1.62643996
 H       -1.16380959     0.24580392    -2.15098099
 C       -0.77788676     1.41663832     0.31478977
 H       -2.39368043     0.00163334     0.00133220
 C        0.78017972     1.41703448     0.30727613
 H       -1.16070158     1.74144346     1.28888707
 H       -1.16912615     2.12507088    -0.42403899
 H        2.39371066    -0.00157100    -0.00120592
 H        1.17213979     1.75038707     1.27477569
 H        1.16384537     2.11928407    -0.44142035
          22
  1-Methylbicyclo[4.1.0]heptane
 C        0.96334959     0.16345903    -0.00829610
 C        0.10338841     1.41896923    -0.10438008
 C       -1.36915971     1.15023037    -0.44794793
 C       -1.94909018     0.08132593     0.48493401
 C       -1.25261757    -1.27660429     0.29284476
 C        0.27113085    -1.17381534     0.19279783
 C        0.92339210    -0.83994555    -1.13363396
 C        2.29800239     0.38454068     0.67791984
 H        0.13769658     1.92998397     0.86874869
 H        0.54681035     2.11488560    -0.82922971
 H       -1.93600591     2.08387506    -0.36080805
 H       -1.47024254     0.82701322    -1.49266404
 H       -1.81916595     0.41620893     1.52313633
 H       -3.02734401    -0.03077061     0.32467849
 H       -1.51655402    -1.93871953     1.12468934
 H       -1.64699800    -1.75812904    -0.61177486
 H        0.81391053    -1.88911815     0.80535402
 H        0.26648120    -0.65192376    -1.97815506
 H        1.84650838    -1.34580979    -1.39995256
 H        2.16187946     0.73959591     1.70681538
 H        2.88509058    -0.53879027     0.71787752
 H        2.89610089     1.13521547     0.14615790
          24
          Oct-1-ene
 C       -0.72589123     1.10053698    -0.30238213
 C        0.49326473     0.36856334     0.27301932
 C        1.80534775     0.76883645    -0.41467368
 C       -2.05949066     0.78593545     0.40941687
 C        3.06325515     0.10909604     0.17239507
 C       -2.50891758    -0.64246188     0.27009868
 C        3.13219529    -1.41003184    -0.02460586
 C       -3.61105428    -1.03635279    -0.36262673
 H       -0.55103456     2.18301079    -0.24343979
 H       -0.82653938     0.86144736    -1.36909215
 H        0.56994340     0.58224815     1.34915888
 H        0.34660907    -0.71425243     0.18564111
 H        1.73937521     0.53162838    -1.48607777
 H        1.91643393     1.85974421    -0.35296796
 H       -2.84015834     1.44709563     0.01528605
 H       -1.94944798     1.03048777     1.47627547
 H        3.94674945     0.56733774    -0.28935573
 H        3.12646100     0.34223186     1.24397247
 H       -1.86767343    -1.39645726     0.72538058
 H        3.07085482    -1.67211518    -1.08722508
 H        4.07247014    -1.81483928     0.36331234
 H        2.31639943    -1.92671839     0.49072058
 H       -3.88659733    -2.08328696    -0.43935502
 H       -4.28670013    -0.32290986    -0.82800810
          24
        (3Z)-2,2-dimethylhex-3-ene
 C        0.18539873    -0.97810671    -0.39195208
 C        1.23456405     0.06881567    -0.01849858
 C       -1.12730862    -1.01829791    -0.14649610
 C        0.90822962     1.43963661    -0.65191116
 C        1.35987226     0.21028023     1.51473038
 C        2.59538622    -0.40393413    -0.57101401
 C       -2.01628400    -0.03544380     0.56718832
 C       -3.15603690     0.47328994    -0.33298594
 H        0.58864599    -1.82695226    -0.94380408
 H       -1.66443119    -1.88930617    -0.52614224
 H        1.70191712     2.16256589    -0.42906498
 H        0.82455250     1.35528241    -1.74019976
 H       -0.03177690     1.85321476    -0.27788897
 H        2.15678727     0.91878221     1.77014555
 H        0.43438926     0.57044778     1.97115160
 H        1.60385143    -0.75237279     1.97558115
 H        3.38664594     0.31380218    -0.32958856
 H        2.56187841    -0.51393895    -1.66057915
 H        2.87843895    -1.37270198    -0.14471985
 H       -1.44917539     0.81400461     0.95404229
 H       -2.45865822    -0.53312267     1.44229428
 H       -3.82722642     1.13857478     0.21946899
 H       -2.76033813     1.02392791    -1.19227581
 H       -3.75286532    -0.35981232    -0.72003496
          24
     3-Ethyl-2-methylpent-1-ene
 C        1.43275558    -0.90266923    -0.21396595
 C        0.29340255     0.02684494     0.27285769
 C       -1.06088089    -0.65347986     0.14037493
 C       -1.80715591    -0.91982321     1.21390129
 C        0.33204774     1.40090604    -0.43457142
 H        0.45524652     0.20571050     1.34511776
 C       -1.52740811    -1.03518494    -1.24451010
 H       -1.48381017    -0.65229293     2.21548924
 H       -2.76920200    -1.41739472     1.13243934
 H       -0.82246320    -1.71829919    -1.73276154
 H       -1.61532428    -0.15907019    -1.89798169
 H       -2.50314051    -1.52634592    -1.20951868
 H        0.16732766     1.26110938    -1.51086048
 H        1.34115993     1.81712750    -0.33848002
 C       -0.67816711     2.41166017     0.11729299
 H       -1.70534297     2.04769786     0.01926247
 H       -0.60511340     3.36870211    -0.40908048
 H       -0.50079541     2.60246483     1.18184778
 H        1.41732966    -0.96122683    -1.30993912
 H        1.23016789    -1.91708510     0.15061014
 C        2.83115193    -0.48102861     0.25260988
 H        3.12038165     0.49886085    -0.13944301
 H        3.58528114    -1.20114362    -0.08096280
 H        2.88217012    -0.42976112     1.34608420
          24
      2,4,4-Trimethylpent-1-ene
 C        1.10579004     0.01556657    -0.01506228
 C       -0.15807721    -0.01512690     0.90141473
 C       -1.51282209    -0.10298254     0.22255729
 C       -2.07900646    -1.27617637    -0.06977580
 C       -2.22908929     1.19794045    -0.05008541
 H       -1.59661553    -2.21974154     0.16593692
 H       -3.05151477    -1.33697573    -0.54904784
 H       -2.42934171     1.72780416     0.89057753
 H       -3.18447006     1.03305177    -0.55547593
 H       -1.62912180     1.87773108    -0.66420103
 C        1.03709498     1.15767473    -1.04419268
 C        1.26538495    -1.32294176    -0.75653819
 C        2.32920228     0.23494133     0.89492888
 H        2.26835456     1.19612901     1.41792319
 H        3.25668467     0.23026007     0.31158845
 H        2.40743744    -0.55354280     1.65190886
 H       -0.13655221     0.88459217     1.53072670
 H       -0.04426916    -0.86933249     1.57962698
 H        2.16301275    -1.31101134    -1.38484456
 H        0.40529113    -1.52720829    -1.40031881
 H        1.36420060    -2.15678392    -0.05195477
 H        1.96816188     1.20951452    -1.61961901
 H        0.89496453     2.12950472    -0.55788514
 H        0.21953415     1.00890420    -1.75613889
          24
      2,4,4-Trimethylpent-2-ene
 C       -0.25155950     0.67936037     0.00005554
 C       -1.46570634     0.11398268     0.00002504
 C       -2.70447367     0.97990894    -0.00010020
 C       -1.77054497    -1.36396429     0.00016192
 C        1.14719053     0.06170293     0.00000107
 C        1.39260996    -0.78953923    -1.26614969
 C        2.16881957     1.21906612    -0.00201913
 C        1.39400748    -0.78621121     1.26802707
 H       -0.24360065     1.76946448     0.00024853
 H       -3.33077516     0.77310692     0.87807415
 H       -3.32999486     0.77397939    -0.87904876
 H       -2.45906439     2.04497040     0.00049845
 H       -2.37474594    -1.62926904     0.87785100
 H       -2.37431466    -1.62965452    -0.87772077
 H       -0.88519901    -1.99747581     0.00045151
 H        0.72455739    -1.65239899    -1.32281727
 H        2.42271655    -1.16504680    -1.28061255
 H        1.23899496    -0.19200696    -2.17059890
 H        3.19459734     0.83525856    -0.00103229
 H        2.04613282     1.85424323     0.88217810
 H        2.04648426     1.85089664    -0.88865770
 H        1.24058649    -0.18679444     2.17127019
 H        2.42444384    -1.16082483     1.28257314
 H        0.72670551    -1.64946710     1.32732382
          24
             Propylcyclopentane
 C        0.24291667    -0.23227768    -0.30394809
 C        0.80667858     1.12329849     0.17950225
 C        1.32289621    -1.22814274     0.15486579
 C        2.35402678     0.99626482     0.09540067
 C        2.64512932    -0.50913075    -0.16100900
 C       -1.16974202    -0.56040263     0.18707947
 C       -2.25855519     0.38760240    -0.33248725
 C       -3.66246046     0.00493895     0.14647681
 H        0.23539042    -0.23055582    -1.40500144
 H        0.42565583     1.96953492    -0.39896013
 H        0.49678409     1.28759959     1.21951117
 H        1.22760529    -1.39283740     1.23720167
 H        1.23789799    -2.20602368    -0.33022188
 H        2.76660292     1.61753421    -0.70495280
 H        2.82129762     1.33823995     1.02375333
 H        3.48527353    -0.88321246     0.43120990
 H        2.90483700    -0.66730445    -1.21400199
 H       -1.42363703    -1.58802116    -0.10907123
 H       -1.17610076    -0.55187571     1.28717330
 H       -2.03361424     1.41402904    -0.01692598
 H       -2.23579920     0.39529443    -1.43069066
 H       -3.72498772     0.02033927     1.24052131
 H       -4.42006385     0.69459458    -0.23948037
 H       -3.93163330    -1.00480955    -0.18381279
          24
  Ethylcyclohexane
 C       -3.09771822    -0.37784306     0.23257253
 C       -2.00254245     0.56342734    -0.28229560
 C       -0.58334305     0.23993089     0.21510676
 C        0.40303038     1.35779055    -0.17067311
 C       -0.06472116    -1.11758253    -0.29524161
 C        1.83214684     1.07137646     0.31230506
 C        1.36415997    -1.41212767     0.18672840
 C        2.33346885    -0.28637223    -0.19892881
 H       -3.11719212    -0.39874219     1.32835224
 H       -4.08549226    -0.05263366    -0.10962279
 H       -2.95375056    -1.40531527    -0.11553625
 H       -2.00456325     0.56226874    -1.38141656
 H       -2.24929035     1.59051510     0.01779959
 H       -0.61665369     0.19166981     1.31583776
 H        0.40629969     1.46607663    -1.26558045
 H        0.05279076     2.31623310     0.23233480
 H       -0.73354755    -1.92608507     0.01969980
 H       -0.08192124    -1.11053821    -1.39554437
 H        2.50716385     1.87344799    -0.00863036
 H        1.84893452     1.07185254     1.41136806
 H        1.35958615    -1.52534864     1.28008611
 H        1.70890320    -2.36921279    -0.22209119
 H        2.42592164    -0.24845104    -1.29361298
 H        3.33623641    -0.49533526     0.19163322
          24
  trans-1,2-dimethylcyclohexane
 C        0.65625112    -1.46424515    -0.11555631
 C        1.92916747    -0.71075458     0.28767152
 C        1.92933190     0.71040366    -0.28788736
 C       -0.63144969    -0.71923511     0.28579155
 C       -0.63119891     0.71936206    -0.28544272
 C       -1.86500896    -1.53090681    -0.13277976
 C        0.65667829     1.46416443     0.11572252
 C       -1.86478387     1.53123085     0.13256860
 H        0.65178249    -2.46658515     0.33032763
 H        0.65296567    -1.61324592    -1.20567601
 H        2.81722650    -1.26078844    -0.04507277
 H        1.98792404    -0.65751829     1.38394958
 H        1.98796002     0.65728349    -1.38417756
 H        2.81757587     1.26011127     0.04490281
 H       -0.63807579    -0.63287688     1.38446763
 H       -0.63739809     0.63272891    -1.38408693
 H       -1.94443145    -1.58743642    -1.22551742
 H       -2.79529973    -1.10012822     0.24739598
 H       -1.79955975    -2.55698066     0.24541840
 H        0.65423833     1.61326350     1.20582837
 H        0.65233013     2.46651000    -0.33018302
 H       -2.79466043     1.10118272    -0.24930332
 H       -1.79832756     2.55762915    -0.24458661
 H       -1.94541132     1.58662051     1.22526484
          24
    cis-1,4-dimethylcyclohexane
 C        1.39937008    -0.00003224    -0.26079656
 C        0.58276968     1.26036550     0.07257596
 C        0.58258089    -1.26029993     0.07236280
 C        2.75827923    -0.00023160     0.44589935
 H        1.57980338     0.00027049    -1.34738939
 C       -0.78523554     1.26245643    -0.62759291
 H        1.14661108     2.15673052    -0.21422318
 H        0.44957975     1.32129446     1.16177049
 C       -0.78545617    -1.26220421    -0.62788234
 C       -1.61973771     0.00021057    -0.32429077
 H       -1.35049558     2.16054661    -0.34956501
 H       -0.62258022     1.32302998    -1.71250094
 H       -2.47958157     0.00050400    -1.00741330
 C       -2.18709157    -0.00022814     1.10437095
 H        1.14629006    -2.15684597    -0.21404899
 H        0.44912093    -1.32030570     1.16153174
 H        3.34642536    -0.88544751     0.17971279
 H        2.63357668    -0.00075381     1.53559762
 H        3.34628193     0.88533062     0.18052766
 H       -0.62313205    -1.32332601    -1.71284806
 H       -1.35080015    -2.16015973    -0.34959912
 H       -2.81193627    -0.88374953     1.27493844
 H       -2.80787364     0.88569280     1.27732426
 H       -1.40211919    -0.00324447     1.86687600
          24
  trans-1,4-dimethylcyclohexane
 C        0.74632887    -1.26002994    -0.17917689
 C       -0.74630174    -1.26001943     0.17918778
 C       -1.46600137    -0.00000108    -0.33095503
 C       -0.74633010     1.26002824     0.17918655
 C        0.74630122     1.26002153    -0.17917555
 C        1.46600512     0.00000047     0.33095632
 C        2.94941845     0.00001250    -0.05145256
 C       -2.94942045    -0.00001246     0.05143157
 H        1.23170296    -2.15725101     0.22461546
 H        0.85822551    -1.31402043    -1.27229314
 H       -0.85827818    -1.31395413     1.27227567
 H       -1.23167987    -2.15726786    -0.22454920
 H       -1.39684994     0.00001031    -1.43001230
 H       -1.23170397     2.15725134    -0.22460167
 H       -0.85823047     1.31401175     1.27230278
 H        1.23167812     2.15726664     0.22457016
 H        0.85827784     1.31396703    -1.27226286
 H        1.39686912    -0.00001255     1.43001440
 H        3.46233357    -0.88559149     0.33955592
 H        3.07307436     0.00048917    -1.14124493
 H        3.46260019     0.88511135     0.34036553
 H       -3.07309699    -0.00048364     1.14122158
 H       -3.46232847     0.88558919    -0.33959135
 H       -3.46259377    -0.88511369    -0.34039201
          24
       Cyclooctane
 C        1.57872676    -0.00001526     0.69954730
 C        1.39244259     1.31299470    -0.07494914
 C       -0.01310525     1.61392218    -0.63671647
 C       -1.19523551     1.32674791     0.31878025
 C       -1.94205281     0.00003121     0.08337504
 C       -1.19528090    -1.32671676     0.31876279
 C       -0.01314469    -1.61392788    -0.63671284
 C        1.39240333    -1.31303307    -0.07493041
 H        2.59617858    -0.00002934     1.11114496
 H        0.91673585     0.00000030     1.57392830
 H        1.66716575     2.13040555     0.60520547
 H        2.11747177     1.35493469    -0.89902883
 H       -0.02779942     2.67512208    -0.91212411
 H       -0.17077288     1.07242682    -1.57574317
 H       -0.85883941     1.38656763     1.36224112
 H       -1.93587188     2.12759360     0.20678268
 H       -2.83367486     0.00003870     0.72400802
 H       -2.31822712     0.00004443    -0.94992248
 H       -0.85890003    -1.38656988     1.36222717
 H       -1.93594662    -2.12753183     0.20673987
 H       -0.02786091    -2.67513299    -0.91210045
 H       -0.17078447    -1.07244852    -1.57575468
 H        2.11744342    -1.35502016    -0.89899718
 H        1.66708305    -2.13043722     0.60524991
          26
   3-Methylheptane
 C        1.13246220     0.13923198    -0.18975766
 C       -0.18653822    -0.47110612     0.32366506
 C       -1.46732657     0.18254192    -0.21075995
 H       -0.19246199    -0.43704874     1.42323119
 H       -0.20366957    -1.53678460     0.05631922
 C        2.32224504    -0.74505149     0.23379158
 C        1.30945350     1.59314015     0.27421219
 H        1.09401192     0.13625043    -1.29037848
 C        3.67111317    -0.35848735    -0.38361369
 C       -4.02440481     0.11712609    -0.28200406
 C       -2.74337669    -0.53455250     0.24771182
 H       -2.70490500    -1.58357880    -0.07509847
 H       -2.77036651    -0.55712399     1.34542062
 H       -1.51910069     1.23206468     0.10544323
 H       -1.43647623     0.19735522    -1.30975219
 H       -4.91698215    -0.41651762     0.06012919
 H       -4.04056873     0.12453564    -1.37779245
 H       -4.10838596     1.15652729     0.05505532
 H        3.61581224    -0.34788209    -1.47838091
 H        4.44931449    -1.07401399    -0.09888099
 H        4.00502359     0.63176584    -0.05914573
 H        2.40381912    -0.73194214     1.32996328
 H        2.09578729    -1.78396882    -0.03895483
 H        2.23045169     2.03391694    -0.11793818
 H        1.35411973     1.64735125     1.36932475
 H        0.48231569     2.22778793    -0.05627326
          26
   4-Methylheptane
 C        1.26259330    -0.41451933     0.23037371
 C        0.00004756     0.34298960    -0.22601147
 C       -1.26252785    -0.41457931     0.23031134
 C       -0.00015833     1.80005793     0.26227706
 H        0.00012882     0.35387660    -1.32720787
 C        2.58792373     0.10681443    -0.34047705
 C        3.78673985    -0.75572833     0.06870501
 C       -3.78706355    -0.75459883     0.07018667
 C       -2.58748404     0.10501153    -0.34286975
 H       -2.51942316     0.13512355    -1.43887929
 H       -2.76004388     1.13842602    -0.01992101
 H       -1.31230284    -0.39999709     1.32930835
 H       -1.15511621    -1.47144310    -0.05077895
 H       -4.72104595    -0.36690590    -0.34922402
 H       -3.67089722    -1.78863384    -0.27371428
 H       -3.89765404    -0.78125094     1.16019619
 H        3.66933386    -1.78814506    -0.27960439
 H        4.72110312    -0.36722694    -0.34908934
 H        3.89728404    -0.78716284     1.15858233
 H        2.76126003     1.13850220    -0.01261717
 H        2.51977087     0.14207250    -1.43631725
 H        1.15638610    -1.47095925    -0.05283133
 H        1.31117720    -0.40208865     1.32945221
 H        0.87951650     2.34588926    -0.09051337
 H       -0.88037621     2.34526642    -0.09005588
 H        0.00005747     1.84072500     1.35884003
          26
             2,2-Dimethylhexane
 C       -0.08306260     0.68488704    -0.00053897
 C       -1.46853602    -0.01020061    -0.00000039
 C       -2.54791040     1.08929062    -0.00051750
 C       -1.64777127    -0.88150390    -1.25745816
 C       -1.64759712    -0.87984126     1.25864425
 C        1.15790884    -0.21788977    -0.00035576
 C        2.46765270     0.58148059    -0.00017293
 H        2.48868052     1.24244960    -0.87705696
 H        2.48828546     1.24271906     0.87652338
 C        3.71542598    -0.30695804     0.00030671
 H        1.14632048    -0.87690476    -0.87794627
 H        1.14610880    -0.87692916     0.87721367
 H       -0.03291296     1.34692548     0.87576220
 H       -0.03322495     1.34616091    -0.87742727
 H       -0.93942095    -1.71540084    -1.28115444
 H       -2.65663629    -1.30783568    -1.29270010
 H       -1.50399339    -0.29262780    -2.17070542
 H       -2.46060400     1.73022500     0.88415208
 H       -2.46081844     1.72934611    -0.88584557
 H       -3.55395732     0.65496310    -0.00018116
 H        4.63283472     0.29046800     0.00024291
 H        3.74007983    -0.95448762     0.88412438
 H        3.74035512    -0.95512638    -0.88303365
 H       -1.50420711    -0.28959497     2.17106555
 H       -2.65628782    -1.30655119     1.29435744
 H       -0.93894698    -1.71344973     1.28371358
          26
             2,5-Dimethylhexane
 C       -0.59578400     0.41564276     0.24674927
 C       -1.96285254    -0.00121345    -0.33076516
 C       -3.04004877     1.02470684     0.05003622
 C       -2.38728593    -1.40964797     0.11097536
 C        0.59578367    -0.41564342    -0.24674583
 C        1.96285271     0.00121582     0.33076531
 C        2.38728654     1.40964713    -0.11098505
 H        1.87411065     0.00341840     1.42740279
 C        3.04004831    -1.02470744    -0.05002986
 H        0.64385748    -0.36633016    -1.34497151
 H        0.43004728    -1.47119592     0.00137819
 H       -0.64385950     0.36632659     1.34497473
 H       -0.43004631     1.47119579    -0.00137163
 H       -3.16557219     1.07387737     1.13867043
 H       -2.77699104     2.02905096    -0.29904351
 H       -4.01131690     0.76205372    -0.38286094
 H        4.01131702    -0.76205133     0.38286420
 H        2.77699083    -2.02904897     0.29905755
 H        3.16557042    -1.07388596    -1.13866386
 H       -2.46741859    -1.46666445     1.20369454
 H       -3.36577831    -1.67160949    -0.30575862
 H       -1.67721949    -2.17652856    -0.21175471
 H       -1.87410985    -0.00340860    -1.42740261
 H        3.36577855     1.67161173     0.30574783
 H        2.46742009     1.46665555    -1.20370458
 H        1.67721987     2.17653016     0.21173871
          19
             Cyclopropylbenzene
 C       -0.16988735    -0.26937678    -0.00069789
 C        0.78403062    -1.29410248    -0.00052494
 C        0.28892501     1.05528126    -0.00031248
 C        1.65064400     1.34154171     0.00031607
 C        2.14771350    -1.01064523     0.00010097
 C        2.58865299     0.31015083     0.00054613
 H        1.98053625     2.37601036     0.00057909
 H        3.65027789     0.53486297     0.00101627
 H        0.45002451    -2.32803727    -0.00090390
 H        2.86560165    -1.82519873     0.00022758
 C       -1.61812792    -0.61633789    -0.00115869
 C       -2.63876145     0.22024550    -0.74930188
 C       -2.63834172     0.21740445     0.75085927
 H       -3.43571922    -0.30037023    -1.26941639
 H       -2.27511106     1.10437137    -1.26227053
 H       -2.27430130     1.09947076     1.26707460
 H       -3.43497777    -0.30521543     1.26946823
 H       -1.80521357    -1.68613311    -0.00308325
 H       -0.42247784     1.87602933    -0.00062656
          21
         1,3,5-Trimethylbenzene
 C       -1.34681426    -0.40732906     0.00191300
 C       -2.78862616    -0.85801554    -0.00186926
 C       -1.01465754     0.94455050     0.00131490
 C        0.32061744     1.36999130    -0.00064612
 C        0.65128360     2.84396702     0.00022284
 C        1.32527615     0.40638886    -0.00174289
 C        1.02613328    -0.96272480    -0.00031146
 C       -0.31070983    -1.35096871     0.00167766
 C        2.13746859    -1.98590767    -0.00000028
 H       -3.47281915    -0.00732171     0.05839079
 H       -3.02976028    -1.41648226    -0.91404449
 H       -3.00195577    -1.52168473     0.84374487
 H       -1.80882457     1.68772153     0.00240368
 H        0.25040375     3.34255780     0.89040364
 H        1.73172762     3.01055359    -0.01775458
 H        0.21919494     3.35064402    -0.87040760
 H        2.36594773     0.72263743    -0.00296777
 H       -0.55726308    -2.41030863     0.00318188
 H        1.74162770    -3.00506894    -0.00432004
 H        2.78375747    -1.87357093    -0.87818607
 H        2.77830583    -1.87910432     0.88290676
          21
 (5Z)-5-ethylidenebicyclo[2.2.1]hept-2-ene
       C      1.69942225     0.69491915     0.08932906
       C      0.39706031     1.44024780    -0.35848026
       C      1.85910368    -0.48620023    -0.85949717
       C      0.88671096    -1.36061309    -0.58112123
       C      0.06168896    -0.78367202     0.57147353
       C     -0.68644120     0.40469325    -0.04704610
       H      0.42305582     1.72717897    -1.41392202
       H      0.25195771     2.35366515     0.23047963
       H      2.56575591    -0.52670155    -1.67964927
       H      0.62518731    -2.25835619    -1.12775027
       C      1.17550470    -0.03539597     1.34889814
       H      2.56945205     1.34139076     0.21099219
       H      0.78696992     0.64273106     2.11633452
       H      1.91152676    -0.71526772     1.78591001
       H     -0.54966603    -1.49158576     1.12925280
       C     -1.99162890     0.54248463    -0.27177241
       C     -3.07578115    -0.45144181     0.03608787
       H     -3.61668457    -0.73867598    -0.87495467
       H     -3.82323293    -0.02477313     0.71746805
       H     -2.68842049    -1.36508625     0.49357073
       H     -2.33321736     1.47195908    -0.72891348
          16
   1,1'-Bi(cyclopropane)
 C        1.84617442    -0.75508394     0.07441996
 C        0.62998892     0.00002273    -0.40348420
 C        1.84623121     0.75505063     0.07440714
 H        1.77980861    -1.26163729     1.03221752
 H        2.45742448    -1.27195484    -0.65773988
 C       -0.62998914    -0.00010933     0.40349099
 H        1.78017128     1.26166108     1.03218601
 H        2.45750074     1.27174529    -0.65785634
 H        0.46424908     0.00005797    -1.47895282
 C       -1.84612180     0.75512400    -0.07435999
 C       -1.84628342    -0.75501214    -0.07447370
 H       -2.45733642     1.27196799     0.65784865
 H       -1.77971767     1.26175319    -1.03211264
 H       -1.78024941    -1.26154411    -1.03229484
 H       -2.45759419    -1.27172142     0.65774317
 H       -0.46425876    -0.00023194     1.47895882
          20
       (1R,2S)‐1,2‐diethenylcyclobutane
 C        0.98326883    -1.74501189    -0.16952345
 C       -0.40694818    -1.72711836     0.51256924
 C        0.78716484    -0.24377450    -0.56213443
 H        1.00058556    -2.38968504    -1.05254417
 H        1.85137282    -1.98117694     0.45090024
 C       -0.76242899    -0.45125242    -0.30947323
 H       -0.33512604    -1.50580771     1.58215502
 H       -1.05661852    -2.59665690     0.38606242
 C       -1.57224462     0.62800964     0.32480672
 H       -1.22535704    -0.74590134    -1.25741971
 H        1.03942516     0.01726168    -1.59397904
 C        1.46512251     0.70728694     0.37137260
 C       -2.69994318     1.12923046    -0.17435601
 C        2.19876626     1.75280242    -0.00254912
 H        1.34919772     0.50161355     1.43632740
 H        2.34888732     1.99673996    -1.05093368
 H        2.67816132     2.40493354     0.72024215
 H       -1.19571192     1.01506939     1.27126419
 H       -3.11321089     0.77549772    -1.11554078
 H       -3.25537034     1.91072208     0.33405217
          20
     (1S,2S)-1,2-diethenylcyclobutane
 C        0.77434289    -1.81388638    -0.00021371
 C       -0.77417462    -1.81416885     0.00013103
 C        0.74108288    -0.27835537     0.26708540
 H        1.17939780    -2.03149229    -0.99382404
 H        1.29382709    -2.43839184     0.73047032
 C       -0.74148686    -0.27868266    -0.26727552
 H       -1.17902713    -2.03170676     0.99381287
 H       -1.29349050    -2.43898810    -0.73041452
 C       -1.73961945     0.60069251     0.40341837
 H       -0.73421204    -0.08692433    -1.34652893
 C        1.73889467     0.60140537    -0.40359813
 H        0.73417935    -0.08642464     1.34629955
 C       -2.49464505     1.51548267    -0.20075855
 H       -1.83446292     0.46134490     1.48163274
 H       -2.43300384     1.68748782    -1.27211457
 H       -3.20238983     2.12859207     0.34770416
 C        2.49547572     1.51454462     0.20115679
 H        1.83226571     0.46376394    -1.48216180
 H        2.43535657     1.68479003     1.27288968
 H        3.20310571     2.12795109    -0.34711867
          24
  (1R,2R)‐1‐ethyl‐2‐methylcyclopentane
 C        0.39613440     0.01403621     0.22462545
 C        0.11096158    -1.49170445    -0.01050143
 C       -0.87043484     0.72060369    -0.30922122
 C        1.71252218     0.50727670    -0.38480496
 H        0.43348803     0.19531975     1.31062142
 C       -1.43758361    -1.64223234    -0.06444817
 H        0.55987130    -2.11708672     0.76625894
 H        0.55792749    -1.80892359    -0.96032604
 C       -1.99947876    -0.21927105     0.14623986
 H       -1.81323476    -2.34390774     0.68574386
 H       -1.74681534    -2.03405315    -1.03877554
 H       -2.20019525    -0.04278384     1.21142400
 H       -2.93972861    -0.04732591    -0.38747355
 H       -0.82748191     0.70013960    -1.40973182
 C       -1.04543160     2.16868234     0.14710228
 C        2.95969542    -0.14979937     0.21850048
 H        1.78801409     1.59476861    -0.25831575
 H        1.69078382     0.32613257    -1.46882075
 H        3.01493937     0.02793119     1.29867785
 H        3.87479981     0.24921194    -0.23081221
 H        2.95877253    -1.23340025     0.06178516
 H       -1.07735852     2.23057448     1.24176451
 H       -1.97918977     2.59479367    -0.23582226
 H       -0.22739572     2.80889347    -0.19913592
          18
 5-Methylidenecyclopenta-1,3-diene
 C        0.02144473     0.00001579    -0.00007493
 C        0.91220959    -1.17214967    -0.00000134
 C        0.91223539     1.17216275    -0.00007065
 C        2.19313358    -0.73278367     0.00006910
 C        2.19314964     0.73276810     0.00000718
 C       -1.33451106     0.00001824    -0.00004887
 C       -2.15437551    -1.26082253    -0.00001918
 C       -2.15442484     1.26080112     0.00009022
 H        0.58857654    -2.20272933     0.00006231
 H        3.08347604    -1.34893034     0.00020008
 H        3.08348815     1.34892128     0.00005376
 H        0.58870609     2.20276963    -0.00018843
 H       -1.55015326    -2.16733035     0.00049424
 H       -2.81341671    -1.28635972    -0.87776956
 H       -2.81411389    -1.28587319     0.87722188
 H       -1.55027895     2.16735932     0.00018724
 H       -2.81376898     1.28587954     0.87762412
 H       -2.81395371     1.28617264    -0.87730843
          27
            Propylcyclohexane
 C        0.08965243     0.23162449     0.78045770
 C       -0.37545019    -1.18561193     0.39240650
 C       -0.46567808     1.26526093    -0.21620285
 C        1.60926217     0.37260374     1.03105032
 H       -0.38490342     0.44663740     1.75141287
 C       -1.90754084    -1.26699898     0.30458872
 H        0.00088239    -1.91284773     1.12265310
 H        0.04953281    -1.47184280    -0.57709900
 C       -2.46714922    -0.22691402    -0.67697125
 H       -2.33688441    -1.09077147     1.30108056
 H       -2.21668136    -2.27587709     0.00699836
 C       -1.99721427     1.18979873    -0.31594458
 H       -3.56235729    -0.27103687    -0.69603728
 H       -2.12771313    -0.47153772    -1.69353723
 H       -0.03505597     1.08615596    -1.21103361
 H       -0.15541745     2.27591054     0.07835809
 H       -2.43590293     1.48049596     0.64897923
 H       -2.36447354     1.91217171    -1.05438992
 C        2.56684628     0.47629326    -0.17240543
 H        1.93428283    -0.46061909     1.67032332
 H        1.75377808     1.28114684     1.63110897
 C        2.75056496    -0.79195282    -1.01567851
 H        3.54776228     0.76666458     0.22515626
 H        2.25837086     1.30478743    -0.82163178
 H        2.98762137    -1.65664403    -0.38540269
 H        3.57286596    -0.66596543    -1.72809139
 H        1.85643504    -1.04009261    -1.59407872
          30
             Butylcyclohexane
 C        0.50725791    -0.62846462     0.72073772
 C        0.81558588     0.86894851     0.91633576
 C        0.91347077    -1.07563795    -0.69520130
 C       -0.92759680    -1.05296527     1.11325651
 H        1.16931739    -1.16344966     1.42037594
 C        2.29526544     1.17713040     0.63837831
 H        0.55193656     1.17133029     1.93752362
 H        0.19582574     1.47475286     0.24428879
 C        2.70762064     0.71853347    -0.76802117
 H        2.91816077     0.66159814     1.38310279
 H        2.48806568     2.24942590     0.76073208
 C        2.39098531    -0.76843659    -0.98442594
 H        3.77458878     0.90827875    -0.93344457
 H        2.16546153     1.31526293    -1.51531476
 H        0.29051215    -0.55790148    -1.43758524
 H        0.71863604    -2.14829208    -0.82114762
 H        3.02206414    -1.37257701    -0.31749418
 H        2.64617339    -1.06673895    -2.00809249
 C       -2.08745902    -0.79163727     0.13261853
 H       -1.17233508    -0.59430095     2.08182198
 H       -0.90527794    -2.13579494     1.29550104
 C       -2.50078244     0.67057797    -0.08567998
 H       -2.96175229    -1.33410375     0.51834244
 H       -1.86554640    -1.25252308    -0.83870349
 H       -2.61816849     1.16533962     0.88771589
 C       -3.80265760     0.79677027    -0.88470310
 H       -1.70793140     1.21516165    -0.61027137
 H       -4.63414453     0.30613842    -0.36602357
 H       -3.70844759     0.32785935    -1.87090062
 H       -4.07836050     1.84476554    -1.04034040
          39
            Heptylcyclohexane
 C       -3.94708155     1.54575292    -0.08564995
 C       -2.55671050     1.07808644     0.37140210
 C       -2.17174486    -0.28493736    -0.23433011
 C       -3.26624640    -1.32380876     0.07424600
 C       -0.79431485    -0.78269930     0.23677580
 C       -4.65759103    -0.86434347    -0.38466685
 C        0.40088150     0.06149197    -0.22519986
 C        1.75222385    -0.52249425     0.20512338
 C        2.95329018     0.31136057    -0.25598112
 C        4.30415522    -0.26898364     0.17778080
 C        5.50553236     0.56369121    -0.28457684
 C        6.85080169    -0.02243188     0.15491159
 H       -4.19749343     2.50100710     0.39059869
 H       -2.54534068     0.99196156     1.46843254
 H       -1.80988557     1.83665283     0.11283622
 H       -2.12962054    -0.16357350    -1.32895136
 H       -3.01066957    -2.28151169    -0.39602226
 H       -3.28521639    -1.50791203     1.15879569
 H       -0.65468523    -1.81176203    -0.12314000
 H       -0.79261624    -0.84622793     1.33487402
 H       -5.41014561    -1.61619624    -0.11937068
 H        0.31551635     1.08327901     0.16584858
 H        0.37789376     0.15245003    -1.32052475
 H        1.84790887    -1.54497099    -0.18674391
 H        1.77453470    -0.61643027     1.30003170
 H        2.85613672     1.33450864     0.13388424
 H        2.93240949     0.40313700    -1.35113292
 H        4.40217105    -1.29269422    -0.21063613
 H        4.32631302    -0.35942298     1.27310958
 H        5.40716956     1.58650233     0.10324722
 H        5.48422938     0.65229243    -1.37905292
 H        6.91491422    -0.09044398     1.24682346
 H        7.68826278     0.59273121    -0.18971102
 H        6.99242261    -1.03240002    -0.24626103
 C       -5.02511059     0.49728644     0.22114618
 H       -3.92559828     1.73512485    -1.16822066
 H       -4.66887179    -0.78654661    -1.48106250
 H       -6.00000702     0.83136307    -0.15269856
 H       -5.12753062     0.39231040     1.31056784
          48
             Decyclcyclohexane
 C        2.70683675    -1.04616503     0.13618235
 C        3.07629014    -0.46582861    -1.24311222
 C        3.50719273    -0.34008539     1.24563225
 C        1.18839737    -1.11934104     0.42300292
 H        3.04989620    -2.09310330     0.12084692
 C        4.58844346    -0.55507715    -1.50201887
 H        2.52700364    -1.00026835    -2.02829078
 H        2.76620971     0.58396415    -1.30874854
 C        5.38875295     0.13762200    -0.38934432
 H        4.88455500    -1.61239886    -1.55482014
 H        4.83221901    -0.11531715    -2.47628018
 C        5.02056880    -0.42170287     0.99254374
 H        6.46470178     0.02943350    -0.56940246
 H        5.17597936     1.21593559    -0.41023853
 H        3.21206361     0.71694447     1.29761219
 H        3.26309195    -0.77802051     2.22188439
 H        5.34047002    -1.47144628     1.05418048
 H        5.56501094     0.11565682     1.77794424
 C        0.44305108     0.14940701     0.88210647
 H        0.68681501    -1.52192922    -0.46860275
 H        1.04363464    -1.87234191     1.20942303
 C        0.31625109     1.28989320    -0.14196807
 H       -0.56242984    -0.16386108     1.18689777
 H        0.91058070     0.54505244     1.79312287
 H        0.01308152     0.88191089    -1.11624916
 C       -0.66924232     2.40535339     0.27783725
 H        1.30328116     1.73640747    -0.30092028
 C       -2.09580962     2.27676620    -0.28437393
 H       -0.71110829     2.45929132     1.37465115
 H       -0.27379194     3.37348809    -0.05226615
 C       -2.89122771     1.04605874     0.17021354
 H       -2.65921985     3.17849266    -0.00763253
 H       -2.04412338     2.28184398    -1.38256848
 H       -2.91693963     1.01284940     1.26903075
 C       -4.32942307     1.04175174    -0.36705172
 H       -2.37551500     0.13433140    -0.15238290
 H       -4.81484800     1.98306753    -0.07639102
 H       -4.30539557     1.04237096    -1.46621564
 C       -5.19465725    -0.13084608     0.12028319
 H       -5.21209943    -0.13694802     1.21958643
 H       -6.23235846     0.04129880    -0.19596155
 C       -4.75274688    -1.51077362    -0.38512224
 H       -3.73532195    -1.72837970    -0.03828355
 C       -5.68893402    -2.63656671     0.06589300
 H       -4.70293338    -1.49262297    -1.48244897
 H       -5.73498711    -2.69820391     1.15915282
 H       -6.70979094    -2.47182252    -0.29715970
 H       -5.35543401    -3.61003384    -0.30784405
          54
           Dodecylcyclohexane
 C        3.08160594    -1.10192511    -0.15455473
 C        3.53193056    -0.62391698     1.23992292
 C        3.99852217    -0.51572336    -1.24341136
 C        1.57490777    -0.91114415    -0.44936895
 H        3.24316430    -2.19179488    -0.16283545
 C        5.00555873    -0.97139342     1.50310603
 H        2.89442157    -1.07681251     2.00954974
 H        3.40138591     0.46115113     1.32971756
 C        5.91981460    -0.39776102     0.41066521
 H        5.11991826    -2.06432488     1.53204416
 H        5.31152320    -0.60098091     2.48859059
 C        5.47451454    -0.85622078    -0.98558469
 H        6.96089555    -0.68887725     0.59285115
 H        5.89053187     0.70021962     0.45599039
 H        3.88556244     0.57677628    -1.27179015
 H        3.69249707    -0.88433875    -2.23078553
 H        5.61411554    -1.94314971    -1.07037215
 H        6.10797076    -0.40056880    -1.75574134
 C        1.05887714     0.47469311    -0.88437803
 H        1.00549762    -1.24098560     0.43132181
 H        1.31079653    -1.61249273    -1.25232707
 C        1.12065823     1.59937359     0.16284101
 H        0.01691431     0.34304829    -1.19909426
 H        1.59314234     0.80328593    -1.78530035
 H        0.74317728     1.23018220     1.12659547
 C        0.34546730     2.87594995    -0.23861217
 H        2.16828682     1.86614196     0.33658269
 C       -1.08626124     2.98457273     0.31452246
 H        0.32214255     2.95738309    -1.33426940
 H        0.89929367     3.75479707     0.11286323
 C       -2.07898667     1.92010457    -0.17075231
 H       -1.48293472     3.97582324     0.05531828
 H       -1.04337112     2.95762150     1.41277393
 H       -2.10149097     1.91545150    -1.27013251
 C       -3.50031231     2.15330473     0.36063728
 H       -1.73134525     0.92614611     0.13330024
 H       -3.81306295     3.17063369     0.08955788
 H       -3.48506877     2.12576091     1.45958274
 C       -4.55256375     1.15991860    -0.15674302
 H       -4.56249485     1.18232682    -1.25581403
 H       -5.54642653     1.50360840     0.16014932
 C       -4.35962415    -0.28697924     0.31776255
 H       -3.39225203    -0.66458161    -0.03309714
 C       -5.48068683    -1.22278613    -0.15369134
 H       -4.31389441    -0.30319360     1.41653410
 H       -5.51435627    -1.22314958    -1.25269046
 H       -6.44399279    -0.81213340     0.17746692
 C       -5.36132637    -2.67081435     0.34743844
 C       -4.15613547    -3.43679151    -0.21124792
 H       -6.27880891    -3.21047701     0.08121536
 H       -5.31788297    -2.67061108     1.44504193
 H       -4.17457238    -3.45344560    -1.30721275
 H       -4.15394571    -4.47498783     0.13618947
 H       -3.20689157    -2.98690832     0.09640631
          24
      1,1-Dimethylcyclohexane
 C        0.91914119     0.00000654     0.01708648
 C        0.10247166     1.26015959     0.39520103
 C        0.10219509    -1.25992306     0.39545629
 C        2.23723984    -0.00020591     0.80965437
 C        1.25913260    -0.00000537    -1.48651780
 C       -1.32789994     1.26652324    -0.16633277
 H        0.64232362     2.15793850     0.06760741
 H        0.04656763     1.31875811     1.49155806
 C       -2.09310118    -0.00007663     0.24244930
 H       -1.30178192     1.33924592    -1.26132045
 H       -1.85686033     2.15993322     0.18575760
 C       -1.32779491    -1.26649969    -0.16674058
 H       -3.09633338    -0.00003528    -0.19927085
 H       -2.23178636    -0.00037559     1.33310291
 H        0.04509910    -1.31722046     1.49183791
 H        0.64214144    -2.15817506     0.06932430
 H       -1.30174401    -1.33905049    -1.26174529
 H       -1.85681059    -2.16003203     0.18499468
 H        2.83983927     0.88505294     0.57541756
 H        2.84036449    -0.88475355     0.57404540
 H        2.05040007    -0.00107507     1.88944234
 H        0.36919645     0.00131485    -2.12155742
 H        1.84935892    -0.88520239    -1.74941085
 H        1.85142263     0.88392979    -1.74910588
          30
 1-Methyl-4-(propan-2-yl)cyclohexnane
 C       -1.14632643     1.26507969     0.55368161
 C       -0.24354772     1.24625725    -0.69176912
 C       -2.02354492     0.00045281     0.67854784
 C        0.66797299    -0.00138571    -0.75157520
 H       -0.87005766     1.25171248    -1.59288340
 C       -0.24242149    -1.24979540    -0.68808760
 H        1.16378007    -0.00236692    -1.73383396
 C        1.81012316     0.00004895     0.30277725
 C       -1.14679417    -1.26475060     0.55637409
 H        0.34735245    -2.17042272    -0.72834283
 H       -0.86747944    -1.26020649    -1.59013389
 C       -3.19130204     0.00040487    -0.32153694
 H       -2.46779336     0.00126652     1.68287285
 H       -0.52410778    -1.35304537     1.45591050
 H       -1.78410791    -2.15747454     0.53982212
 H       -2.85249524     0.00363753    -1.36225811
 H       -3.82371735     0.88384195    -0.18111381
 H       -3.82104955    -0.88555217    -0.18513891
 H       -1.78317274     2.15812449     0.53569770
 H       -0.52266089     1.35523870     1.45232914
 H        0.34494629     2.16741028    -0.73717797
 C        2.69707995    -1.25156071     0.18714821
 H        1.36735467    -0.00203034     1.30748478
 C        2.69255938     1.25500979     0.18984411
 H        2.15399000    -2.17392845     0.40867035
 H        3.53798497    -1.19325073     0.88630613
 H        3.11425475    -1.34390971    -0.82343552
 H        3.11348413     1.34836781    -0.81912524
 H        3.53099912     1.19997130     0.89217349
 H        2.14514535     2.17546291     0.40876167
          27
 (1a,3a,5a)-1,3,5-Trimethylcyclohexane
 C       -1.22059449    -0.83402506     0.32642690
 C       -2.42137696    -1.65391819    -0.15766424
 C       -1.31258669     0.63057299    -0.13199018
 C        0.11003448    -1.45172537    -0.13346185
 C       -0.11174285     1.47407408     0.32644417
 C        1.33235902    -0.64039953     0.32621084
 C       -0.22188884     2.92370708    -0.15827327
 C        1.20253425     0.82134212    -0.13214125
 C        2.64322898    -1.26978180    -0.15754893
 H       -1.22755062    -0.83964662     1.42738698
 H       -3.36536845    -1.22677648     0.19822263
 H       -2.36660337    -2.68894905     0.19719698
 H       -2.46166446    -1.68060341    -1.25333110
 H       -1.37003365     0.65817835    -1.23128923
 H       -2.24510202     1.07868440     0.23523985
 H        0.18848556    -2.48399033     0.23195566
 H        0.11459821    -1.51308369    -1.23286116
 H       -0.11229967     1.48372194     1.42740826
 H        1.34014950    -0.64496463     1.42717691
 H       -0.22593831     2.97148503    -1.25396252
 H        0.62031033     3.52786475     0.19660397
 H       -1.14531511     3.39386407     0.19734617
 H        1.25545577     0.85742533    -1.23145263
 H        2.05677878     1.40485727     0.23535034
 H        3.51161134    -0.70446646     0.19818955
 H        2.68733028    -1.29081748    -1.25318922
 H        2.74554995    -2.30095318     0.19805134
          34
    1,1'-bi(cyclohexane)
 C        2.75997778    -1.17688244     0.80553002
 C        1.30141530    -0.68094953     0.93997094
 C        0.78048553    -0.13554063    -0.40149406
 H        0.66830998    -1.49449879     1.30976455
 H        1.24997804     0.11155651     1.69659456
 C        1.59067224     1.12730976    -0.79778295
 C        3.04043049     1.10879570    -0.26166332
 H        1.60034520     1.20817722    -1.89172048
 H        1.08379660     2.02817761    -0.43232231
 C        3.58222708    -0.32409504    -0.19141873
 H        3.68116482     1.73693193    -0.89014221
 H        3.07338718     1.55094153     0.74240026
 H        3.53424018    -0.76975309    -1.19316348
 H        4.64037352    -0.32635190     0.09130650
 H        3.23659135    -1.16149517     1.79256735
 H        2.76559006    -2.22366531     0.47988257
 C       -0.74631603     0.11335087    -0.46421393
 H        0.99133540    -0.90719446    -1.15663451
 C       -1.54930866    -1.19605999    -0.59220072
 C       -1.29988843     0.95154422     0.70480078
 H       -0.92820044     0.68685369    -1.38788923
 C       -3.05594856    -0.93642735    -0.74436895
 H       -1.18048495    -1.77371756    -1.44899115
 H       -1.38120707    -1.81971866     0.29701306
 C       -2.80312308     1.22710594     0.54562556
 H       -1.13642192     0.41219951     1.64758092
 H       -0.75580394     1.89913335     0.79263613
 C       -3.59891090    -0.07813209     0.40665934
 H       -3.17167488     1.80860511     1.39891541
 H       -2.96546421     1.84721354    -0.34730627
 H       -3.52716214    -0.64525962     1.34554872
 H       -4.66282333     0.13701384     0.25304563
 H       -3.23725940    -0.41815242    -1.69662891
 H       -3.59900350    -1.88722796    -0.80049817
          26
 (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
 C        0.10055491    -1.50207927     0.59605006
 C       -1.07672934    -0.67442717     1.12999071
 C       -1.80306518     0.09255230     0.04905742
 H       -0.74058512     0.02493148     1.90945119
 H       -1.78687871    -1.34010345     1.64010654
 C        0.96498580    -0.76922051    -0.45845183
 H       -0.30140235    -2.40410057     0.11666787
 H        0.73408835    -1.83958757     1.42280567
 C        0.05809140    -0.28672768    -1.61496309
 C       -1.27653953     0.25307272    -1.16864003
 H       -0.11059108    -1.12668316    -2.30542344
 H        0.58376628     0.46920294    -2.21272806
 H       -1.84377131     0.80424360    -1.91776479
 C       -3.13935306     0.67129827     0.43031947
 H       -3.04742603     1.34507763     1.29287688
 H       -3.84313176    -0.11681753     0.72916978
 H       -3.58795107     1.23463362    -0.39268131
 C        1.85812651     0.32300105     0.12071316
 H        1.64839837    -1.52052641    -0.86918083
 C        3.15029939     0.06898326     0.34181532
 H        3.59101874    -0.89773600     0.11584864
 H        3.81667770     0.81720147     0.76053868
 C        1.28814920     1.68896032     0.42354437
 H        0.81347028     2.13167842    -0.45884713
 H        2.07529598     2.36774489     0.76268569
 H        0.51638945     1.65333361     1.19921069
          27
     Cyclononane
 C        0.00193982     2.13167290    -0.00020106
 C       -1.07622421     1.31268216     0.72726677
 C        1.07903439     1.31107471    -0.72737676
 C       -1.97727895     0.46023404    -0.20342767
 C       -1.89850119    -1.06809207    -0.03593213
 C       -0.60020963    -1.76169359    -0.49739684
 C        0.59696474    -1.76338531     0.49678818
 C        1.89652829    -1.07140620     0.03622328
 C        1.97768198     0.45682726     0.20399520
 H       -0.49068926     2.79321177    -0.72567154
 H        0.49560361     2.79230146     0.72540947
 H       -0.60579098     0.67469629     1.48331470
 H       -1.70326708     2.01232058     1.29192633
 H        0.60820862     0.67408906    -1.48399820
 H        1.70777828     2.00979555    -1.29127572
 H       -3.02205591     0.75223499    -0.04517933
 H       -1.76379093     0.70808702    -1.25187505
 H       -2.72803902    -1.49975712    -0.61069834
 H       -2.09611892    -1.33145959     1.01263990
 H       -0.85447789    -2.80516648    -0.71593984
 H       -0.29041814    -1.33848842    -1.46053848
 H        0.28788057    -1.34104915     1.46059421
 H        0.84969478    -2.80756965     0.71374769
 H        2.72509091    -1.50442672     0.61138229
 H        2.09445870    -1.33480275    -1.01230093
 H        1.76356231     0.70473703     1.25229183
 H        3.02314145     0.74701709     0.04689769
          30
     Cyclodecane
 C        2.46713094    -0.74729394    -0.20486247
 C        1.30461975    -1.61663339     0.31918251
 C       -0.00177685    -1.49563630    -0.49989493
 H        1.11470999    -1.35440998     1.36821377
 H        1.62463102    -2.66541028     0.33696164
 C        2.46917610     0.74348990     0.20461855
 H        2.50370295    -0.81784956    -1.30132996
 H        3.41085723    -1.17827727     0.15251094
 C        1.30862598     1.61575573    -0.31880346
 H        3.41392423     1.17210139    -0.15290221
 H        2.50612849     0.81369884     1.30109681
 C        0.00177684     1.49563631     0.49989494
 H        1.11848887     1.35504220    -1.36817781
 H        1.63059473     2.66394344    -0.33522684
 C       -1.30461975     1.61663339    -0.31918251
 H        0.00175455     2.25529322     1.29126410
 H        0.00213129     0.54465346     1.03312290
 C       -2.46713095     0.74729393     0.20486246
 H       -1.11470997     1.35440999    -1.36821376
 H       -1.62463103     2.66541027    -0.33696162
 C       -2.46917610    -0.74348991    -0.20461857
 H       -3.41085723     1.17827727    -0.15251096
 H       -2.50370298     0.81784955     1.30132996
 C       -1.30862598    -1.61575572     0.31880347
 H       -2.50612843    -0.81369883    -1.30109683
 H       -3.41392423    -1.17210141     0.15290214
 H       -1.63059471    -2.66394344     0.33522686
 H       -1.11848889    -1.35504217     1.36817782
 H       -0.00213130    -0.54465344    -1.03312286
 H       -0.00175455    -2.25529319    -1.29126410
          33
   Cycloundecane
 C        0.02017918     1.84182093     0.57509423
 C        1.42870485     2.07011581    -0.00242890
 C        2.07289728     0.81855215    -0.63182716
 H        2.08893301     2.43855612     0.79372500
 H        1.38513450     2.86970000    -0.75410990
 C       -1.07896790     1.69741981    -0.49184418
 H       -0.24093947     2.67494206     1.24014511
 H        0.04270274     0.95321895     1.21528649
 C       -2.39807756     1.08008960     0.01279938
 H       -0.70442706     1.11813622    -1.34110535
 H       -1.30131865     2.69185065    -0.90121102
 C       -2.34850957    -0.33126602     0.63654620
 H       -3.11422468     1.06790379    -0.82018234
 H       -2.82831758     1.75567998     0.76509434
 C       -2.00171113    -1.51204958    -0.29476944
 H       -1.67928844    -0.33177662     1.50475479
 H       -3.34666435    -0.52637951     1.04900722
 C       -0.52964595    -1.66236864    -0.72394207
 H       -2.62485557    -1.44123681    -1.19679518
 H       -2.30977074    -2.43943920     0.20767484
 C        0.45088208    -1.98169468     0.41966925
 H       -0.21066393    -0.76188878    -1.24874635
 H       -0.46554489    -2.46796166    -1.46727367
 C        1.94136867    -1.72430713     0.10336543
 H        0.31933614    -3.03569813     0.69649328
 H        0.18729737    -1.41152499     1.31873123
 C        2.44891179    -0.29289097     0.38740055
 H        2.15472987    -1.99615283    -0.93975408
 H        2.54082341    -2.40792908     0.71702151
 H        3.54176262    -0.33489826     0.46253401
 H        2.10389644    -0.00567814     1.38935022
 H        1.41223889     0.41772064    -1.40647338
 H        2.97734192     1.13211927    -1.16585301
          36
   Cyclododecane
 C       -2.90529195     0.85670296     0.07418586
 C       -1.77036382     1.56756649    -0.69208193
 C       -2.56648041    -0.43570902     0.84862969
 C       -0.55263450     1.97096183     0.17515672
 C        0.80186693     1.65541489    -0.48617181
 C        1.98410323     1.52352056     0.49647286
 C        3.09515250     0.56311939     0.02111488
 C       -0.83889766    -1.79312459    -0.63604816
 C       -2.21992096    -1.70804857     0.04469818
 C        0.36562402    -1.58785200     0.29349384
 C        2.88810971    -0.94555535     0.29165734
 C        1.72209986    -1.65007379    -0.43837017
 H       -3.71520517     0.63659791    -0.63474623
 H       -3.32856119     1.56683373     0.79792548
 H       -2.19492677     2.45410147    -1.17832351
 H       -1.43310592     0.92409994    -1.51146621
 H       -3.45262871    -0.67614271     1.44999739
 H       -1.77621559    -0.23765252     1.58192512
 H       -0.59620735     1.43361295     1.12901872
 H       -0.60873736     3.03332962     0.44167171
 H        1.03766102     2.41051531    -1.24721324
 H        0.69639696     0.71892329    -1.03859416
 H        2.41824734     2.51412931     0.67884120
 H        1.61669962     1.18094447     1.47314033
 H        4.03342162     0.84705092     0.51399857
 H        3.26673172     0.71417655    -1.05412790
 H       -0.75711896    -2.77929434    -1.11357217
 H       -0.77902249    -1.06859333    -1.45646395
 H       -2.30620340    -2.55878876     0.73451173
 H       -2.99401157    -1.86615868    -0.71865723
 H        0.35134323    -2.34356621     1.09091701
 H        0.27115593    -0.62683501     0.80358109
 H        2.78196517    -1.10318718     1.37434449
 H        3.82299243    -1.44614832     0.01052224
 H        1.98361547    -2.70410584    -0.59476216
 H        1.62162439    -1.22533845    -1.44599300
          39
  Cyclotridecane
 C        1.72417319     2.44822354     0.07193379
 C        0.24585857     2.58092721    -0.34096125
 C        2.39217480     1.12393570    -0.37601684
 H        1.82097303     2.56485702     1.16000597
 H        2.26921704     3.29178037    -0.36759304
 C       -0.73158356     1.62386553     0.36081838
 H        0.18179478     2.42095709    -1.42681894
 H       -0.08658374     3.61389718    -0.17243229
 C       -2.10813666     1.58480797    -0.32140623
 H       -0.30391317     0.62009323     0.38785082
 H       -0.85159554     1.92732301     1.41010742
 C       -3.16320314     0.65230322     0.31187565
 H       -1.98014156     1.31672289    -1.37972538
 H       -2.50954779     2.60720599    -0.32499116
 C       -3.17327009    -0.83395059    -0.11117438
 H       -4.15265184     1.05533999     0.06179565
 H       -3.08945422     0.71097638     1.40712815
 C       -2.01803977    -1.71880054     0.40640713
 H       -3.22326863    -0.89811175    -1.20722726
 H       -4.11876685    -1.25542082     0.25157759
 C       -0.79926168    -1.81324566    -0.52715842
 H       -2.39407105    -2.73261985     0.59288796
 H       -1.69550898    -1.34150874     1.38638100
 C        0.47148595    -2.31450883     0.17958360
 H       -0.59359993    -0.82951737    -0.96231943
 H       -1.03801996    -2.46203395    -1.38053989
 C        1.78087419    -2.05241568    -0.60556344
 H        0.37116194    -3.38235599     0.40880550
 H        0.53173824    -1.81634913     1.15476524
 C        2.87602291    -1.35183924     0.22504882
 H        1.55777301    -1.44611258    -1.49184166
 H        2.18607934    -2.99433998    -0.99227085
 C        2.51305634     0.05852273     0.72740124
 H        3.79572482    -1.29451414    -0.37268295
 H        3.11612659    -1.98195311     1.09180413
 H        3.27710407     0.38554637     1.44463031
 H        1.58039580     0.01441849     1.30130237
 H        3.39791549     1.33035725    -0.76253623
 H        1.83025306     0.72032284    -1.22744609
          42
             Cyclotetradecane
 C       -0.74263274     2.86693307    -0.20243281
 C       -1.45263749     1.57494509     0.22388184
 C        0.75460261     2.86455190     0.19784258
 H       -1.23651113     3.74350145     0.23592137
 H       -0.82597423     2.97930633    -1.29254893
 C        1.46684396     1.57832125    -0.24216936
 H        0.83564308     2.96240646     1.28955962
 H        1.24901883     3.74707149    -0.22769932
 C       -2.92912037     1.40525686    -0.13936895
 H       -1.32712168     1.43511818     1.30803225
 H       -0.92514359     0.74834854    -0.24988020
 C       -3.48166541     0.01184785     0.24159917
 H       -3.05309265     1.55230673    -1.22173400
 H       -3.54015050     2.17750099     0.34641997
 C       -2.74254019    -1.19698895    -0.38954745
 H       -4.53655206    -0.02246031    -0.05530052
 H       -3.47548001    -0.09335224     1.33541707
 C       -1.58159805    -1.76685043     0.44847855
 H       -2.36485636    -0.90896182    -1.38102522
 H       -3.46454760    -2.00255178    -0.57396979
 C       -0.74032614    -2.86004833    -0.24887976
 H       -1.98158034    -2.16655238     1.38994612
 H       -0.91575593    -0.95267500     0.74585729
 C        0.72665903    -2.86784369     0.23710721
 H       -0.75001984    -2.70153610    -1.33587875
 H       -1.20082812    -3.84143134    -0.08484071
 C        1.57741050    -1.77586503    -0.45168530
 H        0.73753482    -2.71839278     1.32536011
 H        1.17889178    -3.85168167     0.06529248
 C        2.72856484    -1.20640257     0.39983896
 H        0.91547622    -0.96148287    -0.75728162
 H        1.98816614    -2.17642724    -1.38804445
 C        3.48203699    -0.00288287    -0.22491718
 H        3.44454401    -2.01405751     0.59811888
 H        2.33750274    -0.91282541     1.38447898
 C        2.93442026     1.39414852     0.14959801
 H        3.48733019    -0.10912095    -1.31861064
 H        4.53334248    -0.04378087     0.08360778
 H        1.36352768     1.46050891    -1.33120357
 H        0.92625771     0.74507110     0.20352588
 H        3.56201173     2.16273690    -0.32057894
 H        3.03815485     1.53572389     1.23485182
          45
             Cyclopentadecane
 C        2.84873169     0.34489421    -0.89776572
 C        3.24014047    -1.05704707    -0.38773926
 C        2.21410513    -1.76893128     0.51169934
 H        3.44848233    -1.70107740    -1.25300934
 H        4.19015836    -0.96792242     0.15580461
 C        0.96017358    -2.24015345    -0.23576029
 H        2.69699268    -2.63700531     0.98022724
 H        1.92219094    -1.10892651     1.33982502
 C       -0.08153648    -2.92145691     0.66742876
 H        0.50343024    -1.39051387    -0.75170880
 H        1.25659198    -2.94287634    -1.02734812
 C       -1.42767816    -3.22867325    -0.02818758
 H        0.35292665    -3.85331899     1.05082345
 H       -0.26617183    -2.29678229     1.55289083
 C       -2.49940223    -2.13004046     0.11337979
 H       -1.24594720    -3.42742210    -1.09345530
 H       -1.84395583    -4.15646276     0.38205219
 C       -2.06965476    -0.75036176    -0.39400016
 H       -3.40713979    -2.45010473    -0.41587391
 H       -2.78115837    -2.04502398     1.17258193
 C       -3.13855001     0.34692834    -0.30489378
 H       -1.19250863    -0.42518720     0.17606309
 H       -1.73765501    -0.83004892    -1.43877993
 C       -2.53508088     1.73951250    -0.56525936
 H       -3.93767052     0.13866940    -1.02737350
 H       -3.61110545     0.33181243     0.68731684
 C       -1.76189596     2.30224058     0.64482707
 H       -1.87165341     1.67166182    -1.43788938
 H       -3.32296971     2.44953001    -0.84422370
 C       -0.66386990     3.31817939     0.28288999
 H       -2.47945230     2.77328941     1.32794402
 H       -1.31432144     1.48029675     1.21565520
 C        0.62438791     2.70803263    -0.30279332
 H       -1.07278920     4.04601180    -0.43063766
 H       -0.39568607     3.89250144     1.17961072
 C        1.44324632     1.88270591     0.70418255
 H        0.38357336     2.09750447    -1.18265856
 H        1.25665431     3.52649464    -0.67252603
 C        2.82892223     1.45012288     0.18878910
 H        1.58533760     2.48922377     1.60931007
 H        0.87526043     0.99949910     1.02082773
 H        3.57322861     0.62303571    -1.67194562
 H        1.88032772     0.30183135    -1.41070382
 H        3.33591040     2.34398671    -0.19670883
 H        3.43297707     1.11551958     1.04204541
          48
 Cyclohexadecane
 C        1.06518551    -2.54785494     0.80226105
 C        1.99506442    -1.70509353    -0.08162881
 C        0.19620703    -3.56701435     0.04314346
 C       -1.23961311     2.35426476     0.40579955
 C       -2.69652418     2.15967152    -0.04167982
 C       -3.45517443     1.09182161     0.77786347
 C        3.00205403    -0.87314895     0.73236172
 C        3.77730932     0.19028497    -0.08238089
 C       -0.37518681     3.16875935    -0.56783288
 C        1.12667066     3.13224948    -0.22886509
 C        3.20267650     1.61561455     0.02558250
 C        1.75502164     1.75042080    -0.45793822
 C       -2.02678003    -0.96450975     0.00720987
 C       -2.10830408    -2.40984256    -0.50964914
 C       -3.41585777    -0.33361711     0.19359707
 C       -0.79480296    -3.03963776    -1.01515563
 H        1.67742633    -3.10466714     1.52524172
 H        0.43764522    -1.87799330     1.40316206
 H        1.39962139    -1.04482573    -0.72134886
 H        2.54893325    -2.36361292    -0.76576377
 H        0.87529981    -4.26934519    -0.45944109
 H       -0.36295542    -4.16705277     0.77403271
 H       -0.78664751     1.37074850     0.55635779
 H       -1.22867050     2.83737599     1.39282506
 H       -3.22140914     3.12075500     0.02530012
 H       -2.72018834     1.88219699    -1.10487366
 H       -3.06524800     1.08027994     1.80511766
 H       -4.50966543     1.38077891     0.86302685
 H        2.47834824    -0.37870823     1.56256956
 H        3.71053332    -1.56448936     1.20518819
 H        3.81531730    -0.11357014    -1.13746176
 H        4.81923178     0.22095384     0.25727653
 H       -0.51821884     2.78382392    -1.58768645
 H       -0.72579063     4.20870464    -0.58537028
 H        1.26953549     3.42845187     0.82008236
 H        1.65821346     3.88008985    -0.83133731
 H        3.25656342     1.93386208     1.07655782
 H        3.84533870     2.30857959    -0.53374790
 H        1.14821919     1.00008206     0.05735982
 H        1.69994726     1.50139135    -1.52741037
 H       -1.44564986    -0.37018956    -0.70899394
 H       -1.47902043    -0.92784194     0.95680745
 H       -2.82367337    -2.42381610    -1.34346027
 H       -2.54615896    -3.05351869     0.26637600
 H       -4.01612050    -0.98863002     0.83994109
 H       -3.92641948    -0.32619532    -0.78013855
 H       -0.28985316    -2.33404241    -1.68795310
 H       -1.06909280    -3.89590750    -1.64424321
          51
             Cycloheptadecane
 C       -3.38653416     0.29768025    -0.34006593
 C       -3.39495868     1.80662429    -0.00822148
 C       -2.85382481    -0.60560062     0.78200055
 C       -2.17339177     2.61889092    -0.47364133
 C       -0.83005472     2.32624465     0.21347352
 C        0.23676065     3.36001692    -0.18499564
 C       -2.96493918    -2.11285835     0.49067540
 C       -2.17304185    -2.62248731    -0.72948859
 C        1.60662479     3.27487363     0.52164540
 C        2.66063881     2.34126935    -0.10503669
 C       -0.66495073    -2.32409553    -0.70146885
 C        2.52586141     0.84525411     0.21011376
 C        3.65434396     0.01662510    -0.42268259
 C        3.72110234    -1.46986107    -0.02752587
 C        2.47074542    -2.30456159    -0.37954909
 C        1.44951544    -2.40234818     0.76444063
 C        0.11812093    -3.07184437     0.39311687
 H       -4.41236839    -0.02180592    -0.56688848
 H       -2.81559762     0.13567423    -1.26347825
 H       -4.27666506     2.25997088    -0.47742938
 H       -3.53264242     1.94194556     1.07364160
 H       -1.81566682    -0.34306866     1.01650218
 H       -3.42397555    -0.39240889     1.69604385
 H       -2.05483796     2.49111660    -1.55912152
 H       -2.40377526     3.68292039    -0.32459853
 H       -0.49356456     1.31246852    -0.03222785
 H       -0.96371281     2.35063281     1.30418681
 H        0.39014656     3.32486837    -1.27292419
 H       -0.18564028     4.35314821     0.01855068
 H       -4.02330265    -2.36613741     0.34145319
 H       -2.65345053    -2.66348987     1.38688908
 H       -2.59892838    -2.18793183    -1.64213420
 H       -2.32655952    -3.70655794    -0.81609423
 H        2.03364395     4.28525917     0.52551607
 H        1.46173864     3.01151960     1.57882549
 H        2.66414602     2.48660969    -1.19476045
 H        3.65172829     2.66648770     0.23944221
 H       -0.24244534    -2.56589790    -1.68364842
 H       -0.51565454    -1.24372219    -0.57496914
 H        1.55558642     0.47505747    -0.13853544
 H        2.53446373     0.70876691     1.30072485
 H        3.57219353     0.08738805    -1.51675712
 H        4.61540125     0.48314582    -0.16565492
 H        4.59600214    -1.90199576    -0.52815196
 H        3.92184367    -1.55379068     1.04962156
 H        1.99833170    -1.88022805    -1.27447319
 H        2.77348260    -3.32248043    -0.65725844
 H        1.91164537    -2.95096010     1.59606448
 H        1.23342397    -1.39965808     1.15250546
 H        0.29178090    -4.10854068     0.07322319
 H       -0.49079717    -3.13661229     1.30269428
          30
       (1E,5E,9Z)-cyclododeca-1,5,9-triene
 C        1.53928223     1.76465085     0.62690207
 C        2.09523617     1.03873546    -0.56781571
 C        0.26449150     2.58453916     0.28494162
 C        2.37281085    -0.26181569    -0.68857714
 C        2.26557308    -1.34766095     0.34901193
 C        1.13249717    -2.37595006     0.07335349
 C       -0.22408930    -1.88232686     0.48830007
 C       -1.90710182     1.29460564     0.24304355
 C       -0.79962709     1.73604577    -0.34989864
 C       -2.85672876     0.30618851    -0.37348992
 C       -1.27450594    -1.68758550    -0.30711360
 C       -2.60269377    -1.14249816     0.13730348
 H        1.29833142     1.06091570     1.42877311
 H        2.29438707     2.45835419     1.02420976
 H        2.26617306     1.67041504    -1.44096539
 H       -0.11338077     3.04852818     1.20312973
 H        0.54572192     3.40206058    -0.39345907
 H        2.74142892    -0.60566615    -1.65566945
 H        3.21950688    -1.89147386     0.36980035
 H        2.13090769    -0.92816892     1.35142497
 H        1.13002758    -2.64812076    -0.98895339
 H        1.36737655    -3.29209037     0.63305512
 H       -0.33065970    -1.66020633     1.55200867
 H       -2.11659483     1.59112892     1.27228731
 H       -0.59397777     1.40845964    -1.36846819
 H       -2.75324393     0.32021763    -1.46522594
 H       -3.89592274     0.57596786    -0.14763833
 H       -1.17475194    -1.89377180    -1.37415613
 H       -3.41451600    -1.78336088    -0.23187290
 H       -2.66206589    -1.15381603     1.23235029
          30
       (1E,5E,9E)-cyclododeca-1,5,9-triene
 C        1.46043219    -1.45692940     0.69216216
 C        0.57084132    -1.74584282    -0.25576319
 C        2.60506831    -0.47477550     0.60245175
 C       -0.62336001    -2.64361450    -0.08141947
 C        2.60393546     0.47739390    -0.60300627
 H        3.55570988    -1.02810744     0.60628888
 H        2.62503634     0.11467830     1.52973330
 C        1.45813328     1.45824093    -0.69201645
 H        2.62375691    -0.11210081    -1.53027978
 H        3.55389978     1.03188118    -0.60775192
 C        0.56893082     1.74697375     0.25634907
 C       -0.62632355     2.64330178     0.08185052
 C       -1.95316918     1.91042430     0.43317680
 H       -0.66677143     3.00460559    -0.95299897
 H       -0.54855734     3.53239459     0.72324054
 C       -2.06743789     0.59829673    -0.29036940
 H       -2.79152179     2.57616489     0.18763612
 H       -1.99346529     1.73458449     1.51504711
 C       -2.06774637    -0.60076411     0.29009186
 C       -1.95105261    -1.91268683    -0.43340630
 H       -1.99106583    -1.73694828    -1.51532148
 H       -2.78852010    -2.57971890    -0.18836384
 H       -0.54424311    -3.53280915    -0.72252993
 H       -0.66363115    -3.00476081     0.95350934
 H        1.36162060    -1.95113940     1.66008197
 H        0.64144937    -1.25275393    -1.22420036
 H        1.35795532     1.95173134    -1.66017199
 H        0.64042996     1.25471553     1.22512123
 H       -2.05496967     0.65377746    -1.38038738
 H       -2.05816111    -0.65641180     1.38014364
          34
      Cyclotetradeca-1,8-diyne
 C       -2.48483042    -1.51192779    -0.74339407
 C       -1.14395604    -1.55972309    -0.15884736
 C       -3.53169196    -0.74804854     0.10836466
 C       -0.05990014    -1.60192948     0.36925176
 C        1.23219742    -1.61535103     1.05520797
 C        2.45834538    -1.79874257     0.12762152
 C        0.20469518     1.84153442    -0.13978817
 C       -1.19150837     1.78579349    -0.55945765
 C       -2.17430704     1.43636245     0.58711510
 C        1.35780261     1.75295708     0.20050001
 C        2.74745166     1.47073968     0.54643663
 C        3.44398657     0.55772702    -0.49579965
 C       -3.48347306     0.79176935     0.08287713
 C        2.68470887    -0.70721417    -0.93496147
 H       -2.84428320    -2.54059538    -0.87962080
 H       -2.44418377    -1.07843568    -1.75219120
 H       -4.52446912    -1.05689613    -0.24139228
 H       -3.44695981    -1.09472819     1.14517602
 H        1.23635068    -2.43106412     1.79066146
 H        1.32581286    -0.68814001     1.63158626
 H        3.35073651    -1.89385645     0.76051141
 H        2.34118850    -2.76141761    -0.38291461
 H       -1.49937741     2.73024040    -1.02705647
 H       -1.26625815     1.02406137    -1.34496142
 H       -1.67800530     0.76113264     1.28841858
 H       -2.39669252     2.35382371     1.14238016
 H        2.78631335     1.00214342     1.53875214
 H        3.32395716     2.40031835     0.63767568
 H        3.63303214     1.15856157    -1.39319129
 H        4.42792847     0.27893588    -0.09617273
 H       -4.31948793     1.14337484     0.69912003
 H       -3.69848711     1.14655072    -0.93493566
 H        3.26458830    -1.15213160    -1.75281755
 H        1.71959788    -0.42048093    -1.36633761
          32
 [(Cyclopenta‐2,4‐dien‐1‐ylidene)(phenyl)methyl]benzene
 C        0.00044444     1.67470908     0.00036849
 C       -0.00003470     0.30684431     0.00043940
 C        1.26113528    -0.47343680    -0.03796748
 C       -1.26159319    -0.47276761     0.03859111
 C        1.14649774     2.56164155    -0.25152949
 C       -1.14493330     2.56264845     0.25177976
 C        1.38218296    -1.58734414    -0.88620260
 C        2.35344997    -0.13767720     0.77843515
 C       -1.38300188    -1.58744798     0.88573794
 C       -2.35387587    -0.13580822    -0.77740036
 C        0.71430095     3.84397168    -0.16846860
 C       -0.71180385     3.84460362     0.16777652
 C        2.56452832    -2.31639317    -0.94165411
 C        3.53178314    -0.87741926     0.73202472
 C       -2.56561369    -2.31612739     0.94054443
 C       -3.53248137    -0.87514599    -0.73162527
 C        3.64425643    -1.96469191    -0.13185753
 C       -3.64527687    -1.96324763     0.13118536
 H        2.13405092     2.22464986    -0.52788227
 H       -2.13274779     2.22667985     0.52846633
 H        0.54427629    -1.86703264    -1.51578120
 H        2.26117532     0.69722241     1.46357121
 H       -0.54520347    -1.86824728     1.51498043
 H       -2.26111976     0.69971576    -1.46168810
 H        1.30942661     4.73329668    -0.33351601
 H       -1.30629935     4.73447439     0.33216416
 H        2.64312631    -3.16300960    -1.61636763
 H        4.36096345    -0.60685778     1.37815380
 H       -2.64441527    -3.16339865     1.61441477
 H       -4.36160717    -0.60370021    -1.37744952
 H        4.56373129    -2.54016577    -0.16834408
 H       -4.56493450    -2.53846097     0.16716538
          16
          Cubane
 C        1.35697501     0.02538809     0.09005441
 C        0.53313329     0.18502334    -1.23759152
 C        0.38129892     1.01998838     0.81504543
 C        0.44252321    -1.17962411     0.51256997
 C       -0.44252328     1.17962409    -0.51256995
 C       -0.38129894    -1.01998837    -0.81504541
 C       -1.35697496    -0.02538805    -0.09005442
 C       -0.53313326    -0.18502336     1.23759149
 H        2.44408849     0.04574742     0.16220883
 H        0.96024361     0.33327713    -2.22907266
 H        0.68673297     1.83716447     1.46801718
 H        0.79706856    -2.12467101     0.92320651
 H       -0.79706872     2.12467092    -0.92320657
 H       -0.68673289    -1.83716458    -1.46801707
 H       -2.44408844    -0.04574729    -0.16220878
 H       -0.96024344    -0.33327725     2.22907263
          22
     cis-bicyclo[3.3.0]octane
 C       -0.00035881     0.78731312    -0.46893303
 C       -1.32323649     1.20615695     0.21027703
 C       -2.25560020    -0.00252747     0.00959806
 H       -1.15807301     1.36424628     1.28413763
 H       -1.73576505     2.13757667    -0.18971095
 C       -1.31870419    -1.20638068     0.21692050
 H       -3.11564593    -0.00218177     0.68704397
 H       -2.64952736    -0.00619407    -1.01503675
 C        0.00045031    -0.78730695    -0.46887684
 H       -1.14999693    -1.35539241     1.29156454
 H       -1.72866936    -2.14239857    -0.17489496
 C        1.31862990     1.20613161     0.21730123
 H        0.00295227     1.14724417    -1.50368677
 C        1.32323990    -1.20593173     0.21062029
 H       -0.00229647    -1.14728231    -1.50361075
 C        2.25561580     0.00255033     0.00918910
 H        1.72844974     2.14264747    -0.17346348
 H        1.14947632     1.35368527     1.29202653
 H        1.15809402    -1.36269265     1.28463641
 H        1.73552827    -2.13780873    -0.18851417
 H        2.64894989     0.00629699    -1.01569913
 H        3.11609248     0.00219198     0.68609399
          25
  1,4-Dimethylbicyclo[2.2.1]heptane
 C        1.14762069    -0.00010554     0.13492868
 C        0.77922316    -1.24904884    -0.70745089
 C       -0.77920406    -1.24892675    -0.70752984
 H        1.20809724    -1.20037055    -1.71379317
 H        1.17277546    -2.15585347    -0.23529554
 C        0.77931144     1.24867596    -0.70782707
 C       -1.14766002     0.00012378     0.13468146
 H       -1.20790427    -1.20046351    -1.71396388
 H       -1.17288163    -2.15551170    -0.23504630
 C       -0.77917635     1.24908712    -0.70756400
 H       -1.20807036     1.20120494    -1.71395270
 H       -1.17213270     2.15573723    -0.23462664
 H        1.17314177     2.15544714    -0.23583898
 H        1.20782819     1.19974720    -1.71432904
 C       -0.00009766     0.00046199     1.17164976
 C       -2.57304054    -0.00022243     0.66708376
 H       -0.00018367     0.89121738     1.81094571
 H       -0.00067873    -0.88924437     1.81240758
 C        2.57303392    -0.00008365     0.66721717
 H        3.30252366     0.00005514    -0.15152170
 H        2.76896901     0.88554190     1.28247833
 H        2.76888619    -0.88587073     1.28223715
 H       -2.76982340     0.88607879     1.28111772
 H       -3.30253202    -0.00197088    -0.15162400
 H       -2.76814089    -0.88528773     1.28342725
          25
 trans-2,3-dimethylbicyclo[2.2.1]heptane
 C       -0.29729698     1.28870995     0.22902750
 C        0.97035846     0.42020866     0.45500077
 C        0.66479887    -0.86536049    -0.39289917
 H        1.04326152     0.15255993     1.51698754
 C        2.27588117     1.11197851     0.05319280
 C       -1.45369523     0.68358771     1.05683838
 C       -0.78289509    -0.61491169    -0.89200190
 C        0.92427667    -2.18489552     0.33474184
 H        1.31317867    -0.84725124    -1.27963680
 C       -1.78263118    -0.63743817     0.28769957
 H       -1.68395280    -1.52836659     0.91284871
 H       -2.81053656    -0.62754872    -0.08818245
 H       -2.31733293     1.35622675     1.07071736
 H       -1.16437519     0.50668453     2.09757590
 C       -0.71757946     0.89490188    -1.20459803
 H       -1.06954287    -1.26822401    -1.72073205
 H       -1.68139889     1.32160962    -1.50193092
 H        0.02549340     1.14607523    -1.96796774
 H       -0.13516493     2.35432144     0.41205608
 H        2.23992367     1.46540327    -0.98360712
 H        3.12679965     0.42598201     0.13621903
 H        2.48289114     1.97721233     0.69277760
 H        0.34985292    -2.26249528     1.26373568
 H        1.98328368    -2.27876290     0.60011681
 H        0.66448029    -3.04577365    -0.29180442
          26
 2,2-Dimethyl-3-methylidenebicyclo[2.2.1]heptane
 C        0.47493897     1.14531379    -0.42733322
 C       -0.85884802     0.45590223     0.01773339
 C       -0.42209230    -1.02225600     0.02830878
 C       -1.38964196     0.92069323     1.38551122
 C       -1.96618524     0.70301185    -1.02923759
 C        1.53801210     1.06258516     0.69345459
 C        1.02545113    -1.05033019    -0.41625242
 C       -1.17055040    -2.07100945     0.35511658
 C        1.88537154    -0.46015295     0.73930678
 H        1.64439408    -0.92403290     1.69921996
 H        2.94929015    -0.63198152     0.54756195
 H        2.41524995     1.65397177     0.41283181
 H        1.18968866     1.45073830     1.65225444
 C        1.05068015     0.11746626    -1.42935680
 H        1.36651822    -2.02607017    -0.76774479
 H        2.06221242     0.37137075    -1.76282850
 H        0.42689345    -0.05676389    -2.30888001
 H        0.31891359     2.15763924    -0.80949179
 H       -1.65446288     0.42731659    -2.03963080
 H       -2.85830467     0.11588877    -0.78964987
 H       -2.25229824     1.76137864    -1.04016454
 H       -0.71803889     0.65895758     2.20625847
 H       -1.54080137     2.00670941     1.39792612
 H       -2.35601653     0.45147123     1.59686024
 H       -2.20411507    -1.96644635     0.67240978
 H       -0.77917254    -3.08336653     0.31833698
          26
  Tricyclo(5.2.1.0(2,6))decane
 C       -0.37156896     0.78886880    -0.50885398
 C       -0.37181042    -0.78885311    -0.50911101
 C        0.88364896    -1.13478060     0.32435756
 C       -1.73457498    -1.20720065     0.08935395
 C        0.88316421     1.13412850     0.32613192
 C       -1.73490122     1.20767569     0.08810464
 C        0.90132374    -0.00116158     1.37389552
 C        2.13188142    -0.78182637    -0.51891043
 C       -2.65560540    -0.00000936    -0.16227080
 C        2.13225233     0.78308929    -0.51660499
 H       -0.27765559     1.18847572    -1.52403468
 H       -0.27959100    -1.18834586    -1.52453029
 H        0.88764978    -2.15586233     0.71490632
 H       -2.11573429    -2.13560256    -0.34695916
 H       -1.64065665    -1.37831482     1.16909280
 H        0.88644969     2.15463826     0.71820750
 H       -1.64136937     1.38049305     1.16761156
 H       -2.11600116     2.13541820    -0.34965114
 H        0.03469285    -0.00198965     2.04084643
 H        1.80710232    -0.00132202     1.98931231
 H        3.04039684    -1.17492773    -0.05188305
 H        2.07806168    -1.20309230    -1.52757164
 H       -2.99331662    -0.00059350    -1.20658255
 H       -3.55066363     0.00018262     0.46785722
 H        2.08059355     1.20742342    -1.52408362
 H        3.04027435     1.17424578    -0.04694304
          17
 Tricyclo[2.2.1.0(2,6)]heptane
 C        0.50161125     1.10147958    -0.84158483
 C       -0.93711382     0.69650590    -0.53199455
 C        1.19094298    -0.00007826    -0.00012057
 H        0.74650822     2.11144493    -0.49446716
 H        0.74631403     1.03218548    -1.90732228
 C       -0.93703028     0.11258097     0.86925301
 C        0.50175592     0.17807387     1.37466927
 H        0.74665143    -0.62751436     2.07574853
 H        0.74656964     1.13579906     1.84719612
 C       -0.93717305    -0.80894435    -0.33707042
 H       -1.79479879     1.22150166    -0.93303904
 H       -1.79465688     0.19743349     1.52450503
 C        0.50150327    -1.27961621    -0.53314540
 H       -1.79488280    -1.41877822    -0.59109199
 H        2.28108944    -0.00005407    -0.00022803
 H        0.74628923    -1.48424306    -1.58133552
 H        0.74619279    -2.16779272     0.05995685
          27
 Tetracyclo[6.2.1.0(2,7).0(3,5)]undecane
 C       -1.32903561    -1.07059516    -0.34293064
 C       -1.29964169    -0.00532836    -1.46569982
 C       -1.28544024     1.34830198    -0.68250965
 H       -0.44131985    -0.12360368    -2.13304574
 H       -2.19301592    -0.08829087    -2.09238270
 C       -1.19248598     0.89595906     0.78829040
 H       -2.22558040     1.88870541    -0.83606107
 H       -0.48164586     2.02190174    -0.97935484
 C       -2.13596746    -0.33277575     0.75432127
 H       -3.15744025    -0.07942718     0.45017933
 H       -2.17658567    -0.88257785     1.70038049
 C        0.16121724     0.19908945     1.11391574
 H       -1.45786060     1.68125339     1.50070628
 C        0.03822917    -1.18716862     0.37683422
 H       -1.73403315    -2.03248867    -0.66780825
 C        1.36077576    -1.43000739    -0.39960602
 H       -0.06686608    -1.97982383     1.12518347
 C        1.52882443     0.76783468     0.74665219
 H        0.18066775     0.03381192     2.19777042
 C        2.29952393    -0.26705796    -0.05535866
 H        1.19906032    -1.50590726    -1.48151028
 H        1.81167125    -2.37826824    -0.09180663
 C        1.96643636     1.06009754    -0.67461337
 H        3.33732134    -0.49280297     0.16771596
 H        1.25564801     1.07738652    -1.49006761
 H        2.76837455     1.78377739    -0.78404283
 H        2.04285585     1.33414222     1.51744731
          31
           Spiro[5.5]undecane
 C       -1.85664146    -1.24187197    -0.77943322
 C       -0.57489687    -0.47878556    -1.15163631
 C       -2.94321650    -0.29560177    -0.25204720
 H       -2.22225114    -1.78866139    -1.65668049
 H       -1.63507877    -2.00191893    -0.01885527
 C        0.00009486     0.38708745     0.00011416
 H        0.17664231    -1.18443734    -1.52013684
 H       -0.80080926     0.18919200    -1.99529690
 C       -2.41760949     0.54512581     0.91899887
 H       -3.26058323     0.37526103    -1.06313762
 H       -3.83170946    -0.86231642     0.04981921
 C       -1.13498658     1.29648245     0.53122311
 H       -3.17958277     1.26317145     1.24437610
 H       -2.22566644    -0.10762837     1.78038296
 H       -1.38347051     2.02831417    -0.25131906
 H       -0.76490141     1.87702371     1.38610372
 C        1.13519561     1.29683500    -0.53008831
 C        0.57446445    -0.48066900     1.15065897
 C        2.41783412     0.54583878    -0.91838173
 H        0.76499990     1.87817294    -1.38438248
 H        1.38361371     2.02779197     0.25329177
 C        1.85672626    -1.24288626     0.77817099
 H        0.79964405     0.18574650     1.99578501
 H       -0.17698519    -1.18733165     1.51749525
 C        2.94310427    -0.29556196     0.25235332
 H        2.22215289    -1.79044956     1.65499449
 H        1.63571267    -2.00214558     0.01665085
 H        3.25913365     0.37518112     1.06406469
 H        3.83231059    -0.86133563    -0.04915484
 H        2.22616095    -0.10639819    -1.78026217
 H        3.17984985     1.26420817    -1.24293632
          25
         Bicyclo[3.3.1]nonane
 C       -1.69389497     1.02593149     0.15657231
 C       -2.05988635    -0.46815915     0.33313230
 C       -0.82818400    -1.33883619     0.62729794
 H       -2.80208366    -0.58349805     1.13064447
 H       -2.54405571    -0.83585974    -0.57976098
 C        0.28359863    -1.20991286    -0.46524006
 H       -0.41893639    -1.05686584     1.60451365
 H       -1.13091612    -2.38718847     0.72609339
 C       -0.28370820     1.20999559    -0.46492761
 H       -2.44825747     1.50421342    -0.47905817
 H       -1.73667234     1.54311630     1.12265310
 C        0.00022749     0.00026602    -1.37542863
 H       -0.85561635    -0.18315381    -2.03426618
 H        0.85668693     0.18385252    -2.03346780
 C        0.82830305     1.33898643     0.62743829
 H       -0.28321692     2.12498381    -1.06667538
 C        1.69369978    -1.02623796     0.15664905
 H        0.28281573    -2.12477529    -1.06717570
 C        2.05981391     0.46787667     0.33316290
 H        1.13137850     2.38730456     0.72558491
 H        0.41927811     1.05783156     1.60503958
 H        1.73568040    -1.54289096     1.12302279
 H        2.44821220    -1.50486923    -0.47850262
 H        2.54389424     0.83569396    -0.57971864
 H        2.80217376     0.58317664     1.13054428
          23
      Bicyclo[3.3.1]non-2-ene
 C        1.51749313    -0.18846362     0.99989308
 C        1.08244962    -1.43584459     0.21029069
 C        1.51034328     1.07691676     0.12771574
 C       -0.22521143    -1.23659467    -0.58736362
 C       -0.07130741    -0.01218013    -1.50613267
 C       -1.47745813    -1.05937246     0.30409367
 C        0.16797945     1.23271913    -0.63265969
 C       -0.98799221     1.39763388     0.32773704
 C       -1.71650485     0.36271800     0.74854576
 H        0.84347543    -0.04062724     1.85075565
 H        2.51743434    -0.34696738     1.42013970
 H        1.87445167    -1.69994669    -0.50453343
 H        0.98167667    -2.29163824     0.88923104
 H        1.70200366     1.96162721     0.74640823
 H        2.32289001     1.02593037    -0.61006746
 H       -0.37603379    -2.13405018    -1.19932430
 H       -0.97126089     0.12599727    -2.11659738
 H        0.77055047    -0.15975197    -2.19423021
 H       -2.36758122    -1.41075644    -0.23907352
 H       -1.40554180    -1.71314685     1.18487317
 H        0.23384741     2.12338367    -1.26953142
 H       -1.19959401     2.39915664     0.69664220
 H       -2.54248077     0.52322443     1.43913285
          23
    2-Methylidenebicyclo[2.2.2]octane
 C       -0.48205509     1.06021333     1.25578934
 C       -1.33721688    -0.24188946     1.25922042
 C        0.41889624     1.09048265    -0.00106982
 H        0.13968142     1.12042440     2.15434587
 H       -1.12503562     1.94771436     1.25610558
 C       -1.02139229    -1.07354130     0.00101697
 H       -2.40624133    -0.00375942     1.28497160
 H       -1.12930309    -0.83731023     2.15512445
 C        1.29660384    -0.14075908    -0.00148164
 C        0.47790658    -1.42730438    -0.00269716
 H        0.72490456    -2.03952655     0.87398914
 H        0.72079879    -2.03516913    -0.88358777
 C       -0.48498382     1.05976733    -1.25572314
 H        1.03465116     1.99533653    -0.00208084
 C       -1.34284557    -0.24056720    -1.25488350
 H        0.13477542     1.11696068    -2.15585124
 H       -1.12620413     1.94851919    -1.25622425
 H       -1.61915202    -1.99144934     0.00185195
 H       -1.14144504    -0.83574156    -2.15244066
 H       -2.41154989    -0.00033351    -1.27430460
 C        2.62689407    -0.10414485    -0.00035267
 H        3.17029390     0.83617248     0.00040141
 H        3.22629394    -1.01057656    -0.00014324
          23
    2-Methylbicyclo[2.2.2]oct-2-ene
 C        1.37293305    -0.28459169    -1.25239949
 C        0.54371283     1.02966679    -1.25945810
 C        0.99673999    -1.11340126     0.00542967
 C       -0.36970793     1.06547062    -0.00517492
 C       -1.22243482    -0.18844348     0.00088465
 C        0.54316335     1.04157637     1.24980541
 C       -0.50003767    -1.31470823     0.00664640
 C       -2.71861731    -0.09816479     0.00037533
 C        1.37372343    -0.27185658     1.25456903
 H        1.17531129    -0.87344155    -2.15288849
 H        2.44777670    -0.06960803    -1.24084872
 H        1.20013121     1.90743892    -1.25354830
 H       -0.06913353     1.09869239    -2.16345065
 H        1.53778133    -2.06383109     0.01010427
 H       -0.98436917     1.97131826    -0.00972827
 H        1.19881250     1.91986275     1.23688688
 H       -0.07039157     1.11781094     2.15273748
 H       -0.94077886    -2.30774709     0.01168276
 H       -3.18190768    -1.08940541     0.00471768
 H       -3.08588967     0.45259915     0.87660442
 H       -3.08573780     0.44486083    -0.88072814
 H        1.17821807    -0.85196776     2.16116822
 H        2.44829388    -0.05569025     1.23921821
          26
      Adamantane
 C        0.93930735    -1.22009025    -0.12029157
 C        0.73551819    -0.58553413    -1.51134013
 C       -0.20250323     0.63333805    -1.39384783
 H        0.30936700    -1.32343345    -2.20327063
 H        1.70228931    -0.27749716    -1.93015788
 C       -0.42469978    -1.67143056     0.44087972
 C       -1.56433682     0.17850272    -0.83034053
 C       -1.36473735    -0.45459083     0.56192983
 H       -0.87110657    -2.42816960    -0.21713347
 H       -0.29066409    -2.14300796     1.42300736
 H       -2.03076470    -0.54606750    -1.51036934
 H       -2.24790493     1.03449896    -0.76015909
 C       -0.73568345     0.58568909     1.51120008
 H       -2.33385305    -0.77729755     0.96109488
 C        0.42493523     1.67131067    -0.44084249
 H       -0.34612734     1.08306979    -2.38367138
 C        1.56428277    -0.17849715     0.83033111
 H        1.60636972    -2.08632023    -0.20579096
 C        0.62790449     1.04118761     0.95237824
 H       -0.22365996     2.55362339    -0.36467069
 H        1.38665093     2.01711542    -0.84147157
 H       -0.60759696     0.15361957     2.51214161
 H       -1.40499893     1.44879325     1.62072671
 H        1.07368731     1.78048500     1.62864554
 H        2.54519426     0.13630356     0.45134995
 H        1.73326809    -0.62434873     1.81905712
          29
          1-Methyladamantane
 C        1.26757699    -0.00025042     0.00004933
 C        0.72453576     0.30330296    -1.41609037
 C       -0.81671579     0.30444471    -1.42129176
 H        1.10307016    -0.44587545    -2.12452555
 H        1.10301410     1.27720103    -1.75490249
 C        0.72437856    -1.37822033     0.44547597
 C       -1.33096136    -1.07817095    -0.97391790
 C       -0.81676779    -1.38307134     0.44695144
 H        1.10278841    -2.15903551    -0.22802577
 H        1.10288704    -1.61694505     1.44858625
 H       -0.98934190    -1.85241027    -1.67300845
 H       -2.42824693    -1.09618612    -0.98996845
 C       -1.33110982    -0.30425148     1.42047637
 H       -1.17780205    -2.36841525     0.76549115
 C       -1.33063388     1.38272025    -0.44678265
 H       -1.17752850     0.52144883    -2.43391942
 C        0.72460050     1.07469472     0.97072421
 C        2.79869500    -0.00007063     0.00000740
 C       -0.81665368     1.07875614     0.97445172
 H       -2.42791088     1.40679072    -0.45454829
 H       -0.98788316     2.37491806    -0.76759382
 H       -0.98999410    -0.52297317     2.44060310
 H       -2.42840929    -0.30914330     1.44366797
 H       -1.17749485     1.84719727     1.66868989
 H        1.10317599     2.06256191     0.67531226
 H        1.10354158     0.88206728     1.98353293
 H        3.19485451    -0.75872450    -0.68518966
 H        3.19484629    -0.21396798     0.99967224
 H        3.19416870     0.97287718    -0.31451389
          32
       1,3-Dimethyladamantane
 C        1.28019294    -0.58482769    -0.00004982
 C        1.25715818     0.31904532    -1.25387595
 C       -0.00014303     1.20892623    -1.25662642
 H        1.28056764    -0.30360964    -2.15835016
 H        2.16087661     0.94274175    -1.27631703
 C       -0.00004126    -1.45066893     0.00010203
 C       -1.25726574     0.31899252    -1.25394314
 C       -1.28015588    -0.58470821    -0.00001420
 H       -0.00047077    -2.10854641    -0.88034890
 H       -0.00010713    -2.10826954     0.88078499
 H       -1.28097750    -0.30384983    -2.15835825
 H       -2.16123600     0.94230782    -1.27646335
 C       -1.25729211     0.31919537     1.25369608
 C       -2.52710660    -1.47387165     0.00015754
 C        0.00007419     2.10019288     0.00002720
 H       -0.00007455     1.83804508    -2.15493699
 C        1.25725560     0.31907062     1.25378085
 C        2.52734142    -1.47374283    -0.00000282
 C       -0.00001702     1.20897389     1.25672606
 H       -0.88127318     2.75423656     0.00003771
 H        0.88217279     2.75323222    -0.00015056
 H       -1.28142217    -0.30341550     2.15823650
 H       -2.16094602     0.94297051     1.27598602
 H       -0.00008902     1.83798623     2.15510104
 H        2.16104896     0.94262998     1.27596591
 H        1.28116397    -0.30356205     2.15828433
 H        2.55336179    -2.11981247    -0.88534685
 H        2.55333782    -2.11974451     0.88540856
 H        3.44265036    -0.87038835     0.00006633
 H       -3.44266347    -0.87088248     0.00063374
 H       -2.55258519    -2.12013732     0.88539023
 H       -2.55334329    -2.11973855    -0.88535432
          32
       2,2-Dimethyladamantane
 C       -0.41684956     0.00018370     1.25277402
 C        0.49652344    -1.24702645     1.26207654
 C        1.38389702    -1.25642811     0.00011193
 H       -0.09082394    -2.16867360     1.32404827
 H        1.12883678    -1.22417444     2.15909315
 C       -1.34817546    -0.00007937     0.00014091
 C        0.49613778    -1.24782813    -1.26149378
 C       -0.41687657    -0.00039440    -1.25253043
 C       -2.28459604    -1.22754169     0.00016371
 C       -2.28437065     1.22755877    -0.00019484
 H       -0.09160282    -2.16930470    -1.32302478
 H        1.12794752    -1.22582996    -2.15885379
 C        0.49606751     1.24711418    -1.26204499
 H       -1.04166430    -0.00064563    -2.15558908
 C        2.27603479     0.00011102    -0.00012798
 H        2.01263337    -2.15499577     0.00038432
 C        0.49611702     1.24770117     1.26148260
 H       -1.04143181     0.00025648     2.15599144
 C        1.38380562     1.25656098    -0.00033891
 H        2.92971006    -0.00000478    -0.88198576
 H        2.92916119     0.00012828     0.88214968
 H       -0.09171530     2.16854914    -1.32344562
 H        1.12802235     1.22502029    -2.15930352
 H        2.01230314     2.15529011    -0.00059045
 H        1.12796718     1.22571301     2.15881989
 H       -0.09176857     2.16910106     1.32239669
 H       -2.93296342     1.21001857    -0.88373313
 H       -1.76065460     2.18422348    -0.00014308
 H       -2.93313953     1.21021821     0.88319826
 H       -2.93178402    -1.21088730    -0.88441144
 H       -2.93473400    -1.20896216     0.88253451
 H       -1.76098685    -2.18422685     0.00224093
          38
 trans-anti-trans-Tetradecahydroanthracene
 C       -2.53927299     1.46959997    -0.11048469
 C       -3.80403062     0.65528922    -0.41025612
 C       -1.24670980     0.67546062    -0.36473114
 H       -2.55766500     1.77961430     0.94482730
 H       -2.52724684     2.39467786    -0.70076361
 C       -3.80909032    -0.65412520     0.39021557
 H       -3.84700068     0.42385646    -1.48385826
 H       -4.69782040     1.24818987    -0.18346516
 C       -2.54085809    -1.46853935     0.10588888
 H       -4.70012102    -1.24686349     0.15238328
 H       -3.86517117    -0.42280656     1.46322275
 C       -1.25130271    -0.67468611     0.37586641
 H       -2.54626398    -1.77819830    -0.94968689
 H       -2.53627700    -2.39380607     0.69597338
 C       -0.00030526     1.50933655     0.01421506
 H       -1.20221511     0.45148820    -1.44205106
 C        0.00014559    -1.50945044     0.01329070
 H       -1.21986045    -0.44955981     1.45339566
 C        1.25130531     0.67458040     0.37661988
 H       -0.24680332     2.16269092     0.86128211
 H        0.24156109     2.18141511    -0.81944573
 C        1.24684406    -0.67543276    -0.36418116
 H       -0.24159178    -2.18028485    -0.82142588
 H        0.24594614    -2.16393285     0.85969978
 C        2.54072364     1.46850414     0.10577572
 H        1.22051694     0.44970512     1.45422203
 C        2.53930916    -1.46957747    -0.10973071
 H        1.20257814    -0.45071885    -1.44133668
 C        3.80926000     0.65435363     0.38952116
 H        2.53639383     2.39395308     0.69557438
 H        2.54517431     1.77765169    -0.94990938
 C        3.80398230    -0.65540865    -0.41039411
 H        2.52712089    -2.39503673    -0.69940584
 H        2.55819903    -1.77888804     0.94579448
 H        3.86618956     0.42348546     1.46259891
 H        4.70002367     1.24716743     0.15087632
 H        3.84644382    -0.42451084    -1.48410467
 H        4.69788613    -1.24815256    -0.18363197
          38
 trans-syn-trans-Tetradecahydroanthracene
 C        1.26890061    -0.67851992    -0.46340602
 C        1.04229976     0.59007882     0.38164553
 C        0.09859707    -1.65986622    -0.27566471
 C        2.61081877    -1.34479029    -0.11738457
 C       -0.28771661     1.30085373     0.00868946
 C        2.23971193     1.55087291     0.28525276
 C       -1.31403009    -1.01906063    -0.40672306
 C        3.79376332    -0.37435469    -0.23340453
 C       -1.23561740     0.45462112    -0.86867033
 C        3.56917881     0.87054675     0.63579850
 C       -2.13617452    -1.15760304     0.88869208
 C       -2.64427323     1.07410158    -0.97407479
 C       -3.54218320    -0.55967936     0.74272257
 C       -3.47674396     0.91073372     0.30743418
 H        1.31478930    -0.37716300    -1.52127773
 H        0.97397475     0.25369478     1.42811393
 H        0.20724129    -2.48626224    -0.98804493
 H        0.19484553    -2.11213498     0.72110365
 H        2.56066722    -1.72738600     0.91283278
 H        2.76791744    -2.21895763    -0.76188007
 H       -0.79648635     1.61613543     0.92615080
 H       -0.06620459     2.22730936    -0.53661723
 H        2.29413182     1.94112552    -0.74191229
 H        2.06989040     2.41939771     0.93419986
 H       -1.86724504    -1.56187248    -1.18584367
 H        4.72529353    -0.87756479     0.05100040
 H        3.91300179    -0.06712417    -1.28192123
 H        4.39926584     1.57664948     0.51636656
 H        3.56028342     0.57594293     1.69466048
 H       -2.20116448    -2.21754812     1.16439641
 H       -1.60945134    -0.65997162     1.71530153
 H       -2.56373682     2.13540674    -1.24112970
 H       -3.17886063     0.58741659    -1.80159636
 H       -4.10052342    -1.13541516    -0.00923493
 H       -4.09746682    -0.65592165     1.68313824
 H       -3.04099249     1.50836053     1.11861412
 H       -4.48613080     1.30679131     0.14611335
 H       -0.81267029     0.44995596    -1.88172484
          34
    Diadamantane
 C       -1.80972803     1.29981337     0.64262119
 C       -1.80966562    -0.09346053    -1.44691159
 C       -0.27096464    -0.09323328    -1.44776712
 C        0.27073798     1.20727613    -0.80464767
 C        1.80972805    -1.29981348    -0.64262106
 C        1.80966572     0.09346048     1.44691152
 C        0.27096465     0.09323333     1.44776718
 C       -0.27073803    -1.20727608     0.80464770
 C        0.27104985    -1.30045430    -0.64314133
 C        2.32916675     0.00010589    -0.00012245
 C        1.80950889     1.20658875    -0.80430040
 C       -2.32916674    -0.00010586     0.00012233
 C       -1.80950897    -1.20658872     0.80430027
 C       -0.27104987     1.30045435     0.64314140
 H       -2.18550870     1.39004300     1.67025126
 H       -2.18510351     2.17080764     0.08954534
 H       -2.18521125     0.75166919    -2.03856964
 H       -2.18476370    -1.00797809    -1.92473399
 H        0.09410950    -0.15960984    -2.48171289
 H       -0.09460320     2.06926315    -1.37926084
 H        2.18550886    -1.39004348    -1.67025112
 H        2.18510324    -2.17080752    -0.08954469
 H        2.18476393     1.00797796     1.92473407
 H        2.18521128    -0.75166944     2.03856937
 H       -0.09410938     0.15960987     2.48171300
 H        0.09460305    -2.06926312     1.37926093
 H       -0.09415982    -2.22917334    -1.10228397
 H        3.42560288     0.00012784     0.00000406
 H        2.18516689     2.14131375    -0.36777557
 H        2.18508084     1.16364922    -1.83504823
 H       -3.42560285    -0.00012780    -0.00000420
 H       -2.18508098    -1.16364920     1.83504806
 H       -2.18516686    -2.14131373     0.36777533
 H        0.09415976     2.22917336     1.10228409
          37
           1-Methyldiamantane
 C       -1.85184529    -0.87358381    -1.25856871
 C       -0.31576394    -0.91343585    -1.25389084
 C        0.28325743     0.51773878    -1.25127735
 C        0.19277041    -1.66510502     0.00015166
 C       -2.34834197    -0.14154832     0.00010831
 C       -1.85165896    -0.87319309     1.25889992
 C       -1.78182228     1.28459863    -0.00022591
 C       -0.23454509     1.28947848    -0.00004095
 C        0.28334969     0.51820689     1.25147291
 C        0.21949376     2.75832079    -0.00037871
 C        1.82251838     0.42302840    -1.26040634
 C       -0.31560357    -0.91297505     1.25399043
 C        1.72769771    -1.74215879     0.00017287
 C        1.82262519     0.42376435     1.26010959
 C        2.30990761    -0.31793722     0.00001873
 H       -2.21415221    -0.36148582    -2.15956756
 H       -2.25279479    -1.89511219    -1.28973352
 H        0.03816382    -1.43740397    -2.15219001
 H       -0.05369859     1.04639325    -2.15409956
 H       -0.22540016    -2.68094005     0.00059044
 H       -3.44430417    -0.10295154     0.00016619
 H       -2.25249484    -1.89477189     1.29046210
 H       -2.21369716    -0.36089983     2.15986485
 H       -2.14335597     1.83410021     0.87970354
 H       -2.14309878     1.83322463    -0.88083963
 H       -0.05370003     1.04685861     2.15426499
 H       -0.16872069     3.27749453    -0.88464282
 H        1.30443663     2.88106623     0.00017088
 H       -0.16985794     3.27787076     0.88312410
 H        2.14784019    -0.11758438    -2.15883835
 H        2.27530323     1.41877255    -1.31849162
 H        0.03821933    -1.43698850     2.15230791
 H        2.07675823    -2.29513883    -0.88170928
 H        2.07684270    -2.29505120     0.88206950
 H        2.14903095    -0.11552796     2.15900037
 H        2.27528608     1.41966273     1.31675889
 H        3.40538628    -0.36493553     0.00001410
          37
           3-Methyldiamantane
 C       -1.45112421    -0.82814847     1.43995808
 C        0.01339505    -0.35697291     1.44222403
 C        0.11963547     1.07271647     0.85766996
 C        0.88923732    -1.30414368     0.58625739
 C       -1.99553767    -0.83107067    -0.00203299
 C       -1.14071281    -1.79223638    -0.85033661
 C       -1.91863499     0.58436982    -0.62328371
 C       -0.44649930     1.05662032    -0.58514642
 C       -2.90131053     1.58589155    -0.00228768
 C        0.43254681     0.10881735    -1.43962275
 C        1.58482518     1.54510490     0.85316725
 C        0.32377492    -1.32085503    -0.85502807
 C        2.35313549    -0.83076777     0.58579355
 C        1.89723125     0.57991209    -1.44081093
 C        2.44044724     0.59103111    -0.00014091
 H       -1.51953889    -1.83954990     1.86152319
 H       -2.05637770    -0.18141323     2.08604253
 H        0.39444626    -0.35121597     2.47253073
 H       -0.47171357     1.75751613     1.47768834
 H        0.83269153    -2.31835351     1.00439620
 H       -3.03909947    -1.17016582    -0.00131106
 H       -1.52607366    -1.83416437    -1.87739514
 H       -1.20395934    -2.81071622    -0.44517931
 H       -2.19753734     0.48775004    -1.68313242
 H       -0.38552513     2.07154946    -1.00309228
 H       -2.71389933     1.76204746     1.06083889
 H       -2.83892160     2.55489700    -0.51005173
 H       -3.93201146     1.22659368    -0.09777540
 H        0.05126492     0.10371477    -2.46976034
 H        1.64778254     2.56661054     0.45574737
 H        1.96838847     1.58011790     1.88131653
 H        0.92585976    -2.00479462    -1.46855305
 H        2.75174772    -0.84312058     1.60871870
 H        2.97069081    -1.52094219    -0.00387568
 H        2.50431388    -0.08466301    -2.06945597
 H        1.96742975     1.58397321    -1.87932042
 H        3.48381529     0.92807783     0.00040346
          37
           4-Methyldiamantane
 C       -1.53005661    -0.70206820    -1.26290784
 C        0.00738727    -0.70378722    -1.26571612
 C        0.55048226    -1.45035878    -0.02354149
 C        0.55050674     0.74549806    -1.24410081
 C       -2.07598643    -0.00005625     0.00005447
 C       -1.52993356     1.44472918     0.02348345
 C       -1.52998963    -0.74287065     1.23939898
 C       -3.60712922     0.00020014     0.00004568
 C        0.00740253    -0.74445508     1.24218668
 C        0.55046422     0.70478695     1.26759279
 C        2.08914863    -1.44966143    -0.02358382
 C        0.00745403     1.44814069     0.02345022
 C        2.08915579     0.74533714    -1.24369284
 C        2.08913133     0.70443545     1.26732753
 C        2.60887866     0.00009915     0.00000922
 H       -1.90640631    -0.19310451    -2.16084064
 H       -1.90662325    -1.73325958    -1.30461735
 H        0.36814578    -1.20780939    -2.17264859
 H        0.18502274    -2.48611820    -0.04046286
 H        0.18480645     1.27763436    -2.13274713
 H       -1.90609218     1.96823095     0.91310663
 H       -1.90644025     1.99641009    -0.84873840
 H       -1.90634356    -0.26325485     2.15327063
 H       -1.90646178    -1.77491003     1.24744575
 H       -4.00304847     0.49725889     0.89342353
 H       -4.00296875     0.52556186    -0.87704005
 H       -4.00342764    -1.02187190    -0.01628542
 H        0.36813286    -1.27749672     2.13236582
 H        0.18462728     1.20792097     2.17293671
 H        2.46447638    -2.00005516     0.84906450
 H        2.46435358    -1.97159620    -0.91362975
 H        0.36796048     2.48567342     0.04039922
 H        2.46442276     0.26455496    -2.15654631
 H        2.46452664     1.77701460    -1.25053723
 H        2.46458819     1.73530409     1.30773886
 H        2.46428761     0.19427769     2.16419583
 H        3.70528610     0.00000198     0.00007373
          19
        Bicyclo[4.1.0]heptane
 C        0.23539219     1.51481704     0.27062222
 C        1.35082262     0.76793611    -0.47851055
 C        1.58741837    -0.61219925     0.14623668
 H        2.26896378     1.36509285    -0.44946470
 H        1.09235969     0.65418788    -1.54001329
 C        0.35596263    -1.52207718    -0.00463465
 H        1.81689900    -0.47991476     1.21244787
 H        2.46090594    -1.09681997    -0.30450341
 C       -1.02340489     0.68378010     0.46219837
 H       -0.00725313     2.45442144    -0.24224771
 H        0.61844190     1.79462781     1.26168877
 C       -0.96184102    -0.82810152     0.35022001
 H        0.48050104    -2.40715722     0.62861242
 H        0.31024149    -1.89428944    -1.03657164
 C       -1.69062609    -0.01266580    -0.69488407
 H       -1.69771188     1.07587172     1.21958867
 H       -1.59686109    -1.38040304     1.03675165
 H       -1.22983134     0.06206279    -1.67597982
 H       -2.77497849    -0.04634751    -0.72050713
          28
 cis-3,7,7-Trimethylbicyclo[4.1.0]heptane
 C        0.74114154    -1.14381859    -0.03556446
 C        1.96020921    -0.26731075    -0.40296648
 C        1.71829305     1.23804230    -0.06628810
 H        2.08074346    -0.35013505    -1.49122812
 C        3.24537067    -0.79279125     0.24631260
 C        0.28191289     1.55879859     0.41107589
 H        1.94257027     1.84339329    -0.95200528
 H        2.42603591     1.56297950     0.70605761
 C       -0.51508082    -0.60151286    -0.69819098
 H        0.63622049    -1.18132444     1.05486992
 H        0.92629589    -2.17622791    -0.35363765
 C       -0.75880716     0.88105925    -0.46619289
 H        0.13160582     2.64374974     0.41715529
 H        0.17242302     1.24037702     1.45251147
 C       -1.75490718    -0.14459614     0.04674959
 H       -0.68633969    -0.97680811    -1.70498032
 H       -1.08776492     1.46824575    -1.32070764
 C       -1.94709668    -0.41043398     1.52797847
 C       -3.05775820    -0.23788099    -0.73217659
 H       -1.02208879    -0.36493982     2.10566155
 H       -2.37943331    -1.40617880     1.68411641
 H       -2.64063577     0.31948691     1.96292282
 H       -2.90269191    -0.04168280    -1.79787721
 H       -3.79156926     0.48903131    -0.36279699
 H       -3.50381814    -1.23562996    -0.63824571
 H        3.17557676    -0.75118807     1.34036163
 H        4.11483007    -0.19661989    -0.05157600
 H        3.44062697    -1.83377866    -0.03522677
          28
 trans-3,7,7-Trimethylbicyclo[4.1.0]heptane
 C        0.70601434    -0.91963674     0.81650061
 C        2.01699403    -0.15806149     0.46728561
 C        1.73993369     1.21588960    -0.21323064
 H        2.53369675     0.03003345     1.41711673
 C        2.95085803    -1.01390168    -0.39969221
 C        0.27215547     1.67343287    -0.10327414
 H        1.98470111     1.14126285    -1.28076491
 H        2.41090208     1.97811285     0.19874161
 C       -0.35691935    -0.79808786    -0.26519833
 H        0.32142055    -0.53430471     1.76552386
 H        0.94028870    -1.97410768     1.00147707
 C       -0.61830435     0.62123936    -0.74648157
 H        0.14378657     2.64049530    -0.60144754
 H        0.00929335     1.83733500     0.94724474
 C       -1.71134376    -0.14661388    -0.03220327
 H       -0.34266769    -1.58131567    -1.01905460
 H       -0.76329620     0.75761851    -1.81622399
 C       -2.19159012     0.24170737     1.35354972
 C       -2.84084205    -0.65400892    -0.91509970
 H       -1.40284023     0.63524497     1.99736240
 H       -2.63196739    -0.62250568     1.86560224
 H       -2.96876564     1.01242644     1.28466676
 H       -2.47823138    -0.93206719    -1.90979033
 H       -3.61586093     0.11146205    -1.04455482
 H       -3.31881222    -1.53807086    -0.47543680
 H        3.87103348    -0.47233345    -0.64586275
 H        2.46684014    -1.28607052    -1.34533291
 H        3.23392710    -1.94094283     0.11133230
          26
 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
 C       -0.87083857    -1.15333055     0.22866531
 C       -0.31806141    -0.60278614     1.57364317
 C        0.10988441     0.65247367     0.75350107
 H       -1.10009473    -0.39979665     2.30586008
 H        0.48695271    -1.16608738     2.05176730
 C       -1.10161300     0.33923039    -0.21042164
 C       -2.42754618     0.90045439     0.32445695
 C       -0.99560295     0.70445181    -1.69109730
 C        0.29231904    -1.78987072    -0.55534094
 H       -1.74634377    -1.81045273     0.25398614
 C        1.50183279    -0.87970405    -0.53060920
 H       -0.00820771    -1.99613770    -1.59291465
 H        0.54074870    -2.76837160    -0.11940831
 C        1.42782336     0.31048403     0.07533231
 H        0.13012608     1.62803836     1.24828333
 H       -2.59698459     0.68507208     1.38176112
 H       -3.27162693     0.48162515    -0.23630333
 H       -2.46010899     1.98919355     0.19998221
 H       -0.05376947     0.38794445    -2.14102914
 H       -1.08078097     1.78978360    -1.82447252
 H       -1.81577555     0.24555961    -2.25652030
 H        2.41300232    -1.20962897    -1.02438286
 C        2.55230558     1.30203624     0.13857183
 H        3.44852417     0.93130539    -0.36734457
 H        2.81806445     1.53626453     1.17803165
 H        2.26613351     2.25422943    -0.32776691
          26
 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
 C        0.44627852     1.64895501    -0.80725831
 C       -0.77720581     1.21348131     0.01481988
 C        1.71178630     0.84034084    -0.40095780
 H        0.23549831     1.52830685    -1.87515248
 H        0.63367277     2.71715780    -0.65027150
 C        0.03052885    -0.55115338     0.89516187
 C        1.38583471    -0.50305708     0.24018993
 H        2.38611786     0.70624352    -1.25213441
 H        2.27538020     1.42931391     0.33339282
 C        2.22706991    -1.53613669     0.22726127
 H        3.18695428    -1.48729678    -0.27882392
 H        1.98890976    -2.46901200     0.72935216
 C       -0.32254960     0.85962377     1.45900891
 H        0.48959649     1.44700259     1.89523662
 H       -1.14674669     0.82862903     2.17171188
 C       -1.08727650    -0.30995518    -0.19631146
 H       -1.61266564     1.90999403    -0.11168631
 H       -0.08289910    -1.42546415     1.54280136
 C       -2.48248485    -0.69146651     0.31793767
 C       -0.89859266    -0.92827258    -1.58164017
 H       -2.70482879    -0.28176886     1.30620967
 H       -3.25409707    -0.32721576    -0.37069814
 H       -2.58472580    -1.78103821     0.38020983
 H        0.09696471    -0.76436645    -1.99740407
 H       -1.05309569    -2.01273609    -1.53777357
 H       -1.63294316    -0.52211430    -2.28782899
          28
           Spiro[4.5]undecane
 C       -0.26876404    -0.00201002    -0.26348581
 C       -1.50956319     0.10506515    -1.20369656
 C       -0.88944811    -0.23506328     1.15893336
 C       -2.71063060     0.40223382    -0.29330854
 H       -1.36700376     0.85499524    -1.98848840
 H       -1.67063209    -0.85625665    -1.70820492
 C       -2.40255289    -0.44436352     0.94851488
 H       -2.73468202     1.46612525    -0.02466520
 H       -3.67175315     0.16305325    -0.75873796
 H       -2.99485329    -0.17014850     1.82692341
 H       -2.61366190    -1.49955517     0.73319066
 H       -0.42839848    -1.07710712     1.68353304
 H       -0.72693124     0.64805907     1.78764002
 C        0.55482716     1.30599913    -0.30964953
 C        0.63991207    -1.17389437    -0.69776045
 C        1.85180441     1.23338099     0.50902511
 H        0.81609017     1.51732291    -1.35638431
 H       -0.06509372     2.14557347     0.02966566
 C        1.95829140    -1.25721152     0.08729939
 H        0.08671431    -2.11762984    -0.60534765
 H        0.87019822    -1.05751880    -1.76680361
 C        2.73131964     0.06783687     0.03645289
 H        2.39696571     2.18107846     0.42849536
 H        1.61493176     1.10280438     1.57367345
 H        3.05685283     0.25859407    -0.99610241
 H        3.64147828     0.00179882     0.64377144
 H        1.74984277    -1.51057974     1.13545373
 H        2.57340830    -2.07410398    -0.30808946
          25
     cis-Octahydro-1H-indene
 C        0.27560605     0.79881380     0.37126426
 C        0.26558377    -0.77450694     0.40261713
 C        1.63638500     1.18848941    -0.24602545
 C       -0.95055481     1.38221270    -0.34184092
 C        1.66360332    -1.20961317    -0.10267889
 C       -0.90107375    -1.35987035    -0.40100767
 C        2.56427037     0.01787525     0.11249391
 C       -2.24731426     0.75565395     0.19460324
 C       -2.25680487    -0.79538818     0.06007745
 H        0.25426205     1.15758357     1.40870726
 H        0.14857652    -1.09890081     1.44442007
 H        2.00002649     2.15827119     0.10816387
 H        1.54298735     1.25929655    -1.33827768
 H       -0.87059681     1.20582505    -1.42276450
 H       -0.97820258     2.47099883    -0.21428964
 H        1.61285111    -1.43902724    -1.17541844
 H        2.03202101    -2.11041906     0.39783368
 H       -0.90549482    -2.45362439    -0.32083354
 H       -0.75127216    -1.13762554    -1.46586832
 H        2.86528598     0.08679586     1.16583723
 H        3.47991001    -0.00923389    -0.48631782
 H       -3.11137515     1.18787673    -0.32103706
 H       -2.35468977     1.03556089     1.24982825
 H       -2.52142385    -1.24556255     1.02416533
 H       -3.03464168    -1.11147086    -0.64357041
          25
   trans-Octahydro-1H-indene
 C        0.96728863    -1.49436004    -0.14719386
 C        2.23925081    -0.72459061     0.25868382
 C        2.23842942     0.72479315    -0.26115593
 H        3.13128470    -1.24939303    -0.10248122
 H        2.31066708    -0.71157341     1.35531006
 C       -0.27212354    -0.71354971     0.28711544
 H        0.97732534    -2.49950767     0.29202955
 H        0.94816130    -1.62926265    -1.23845749
 C        0.96757927     1.49424819     0.14869802
 H        2.30643430     0.71192037    -1.35801698
 H        3.13157963     1.24957620     0.09728296
 C       -0.27222710     0.71398535    -0.28505238
 H        0.97685783     2.50020085    -0.28868851
 H        0.95063757     1.62682953     1.24026160
 C       -1.65742293    -1.24051369    -0.11520208
 H       -0.24690761    -0.62187699     1.38582194
 C       -1.65766732     1.24003580     0.11730565
 H       -0.24707624     0.62241660    -1.38376177
 C       -2.59530889     0.00018805    -0.00293910
 H       -1.99218162    -2.07910816     0.50297817
 H       -1.62527218    -1.60163518    -1.15069729
 H       -1.99132958     2.08188457    -0.49706055
 H       -1.62705928     1.59566873     1.15476576
 H       -3.25467711    -0.07629817     0.86651748
 H       -3.24595880     0.07734255    -0.87889446
          28
         Bicyclo[3.3.2]decane
 C        0.52694682     1.41189064    -0.17867706
 C        1.81165539     0.83024813     0.45470114
 C        1.94411480    -0.70192506     0.42922399
 H        1.87637079     1.18595097     1.49131728
 H        2.68365217     1.25368796    -0.06020742
 C        0.67895433    -1.47686601     0.82076050
 H        2.75719694    -0.99159321     1.10651105
 H        2.26954859    -1.02330642    -0.56721104
 C       -0.52652804    -1.41174868    -0.17955804
 H        0.35008504    -1.14590438     1.81300173
 H        0.96096753    -2.52876155     0.94642152
 C        0.18863480     0.75715332    -1.53497045
 C       -0.18838749    -0.75579715    -1.53543683
 H        1.05013286     0.90281906    -2.19825929
 H       -0.62429807     1.32996020    -1.99415915
 H       -1.05025536    -0.90081395    -2.19838452
 H        0.62413669    -1.32855446    -1.99538851
 C       -0.67938719     1.47720494     0.82064976
 H        0.77000898     2.45435090    -0.41872411
 C       -1.94416707     0.70093946     0.42985290
 H       -0.96286787     2.52899304     0.94412162
 H       -0.35120903     1.14891853     1.81407400
 C       -1.81155201    -0.83124307     0.45390633
 H       -2.27122586     1.02272288    -0.56594381
 H       -2.75659834     0.98986162     1.10824966
 H       -2.68326624    -1.25410468    -0.06198811
 H       -1.87693884    -1.18834971     1.48999141
 H       -0.76882558    -2.45416837    -0.42067169
          21
 Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene
 C        0.00001609    -1.13686453    -0.27922564
 C       -0.00003357    -0.00003093    -1.24561843
 C       -0.00002490     1.13680150    -0.27923121
 H        0.89592463    -0.00002542    -1.86725625
 H       -0.89606305    -0.00006520    -1.86713875
 C       -1.25972443    -1.56156316     0.18411778
 C       -2.35765695    -0.71190001     0.24810827
 C       -2.35767287     0.71186487     0.24802842
 C       -1.25976520     1.56155105     0.18400127
 C        1.25983075    -1.56155128     0.18399814
 C        1.25968733     1.56154220     0.18408672
 C        2.35770693    -0.71181295     0.24804340
 C        2.35763724     0.71195235     0.24808563
 H        1.35610877     2.55464960     0.61837684
 H        1.35637274    -2.55466312     0.61825820
 H        3.30235831     1.16487562     0.54034355
 H        3.30248369    -1.16463887     0.54026582
 H       -1.35613650    -2.55463405     0.61849355
 H       -3.30239686    -1.16477766     0.54036579
 H       -3.30242718     1.16475166     0.54022709
 H       -1.35622969     2.55465693     0.61828324
          22
         Bicyclo[5.1.0]octane
 C        1.16780550     0.75479929     0.40697206
 C        1.16780132    -0.75480250     0.40697200
 C        2.26769663    -0.00000370    -0.30190880
 C        0.10056865     1.52621770    -0.34943821
 C        0.10056114    -1.52621961    -0.34943617
 C       -1.31372781     1.31406949     0.22520533
 C       -1.31373707    -1.31406512     0.22520351
 C       -1.98983711     0.00000448    -0.20521235
 H        1.44726773     1.21634446     1.35190253
 H        1.44726257    -1.21634835     1.35190230
 H        3.26463692    -0.00000559     0.12669726
 H        2.25409878    -0.00000175    -1.38837540
 H        0.35183800     2.59396044    -0.32455029
 H        0.10424707     1.24433090    -1.40996205
 H        0.10423988    -1.24433844    -1.40996153
 H        0.35182821    -2.59396277    -0.32454334
 H       -1.26978844     1.36790678     1.32174483
 H       -1.95834350     2.14273255    -0.09424137
 H       -1.95835407    -2.14272500    -0.09424880
 H       -1.26980164    -1.36790665     1.32174298
 H       -2.07913131     0.00000549    -1.30154965
 H       -3.01812904     0.00000756     0.17859487
          28
         Bicyclo[5.3.0]decane
 C       -0.77539511    -1.44924212     0.70616235
 C       -1.73249548    -1.21012618    -0.47486319
 C       -2.60316999     0.05481163    -0.35774952
 H       -2.39897619    -2.07429368    -0.57960064
 H       -1.15554213    -1.17626918    -1.40606708
 C       -1.88260564     1.30764202     0.17716375
 H       -3.46094220    -0.15530105     0.29377061
 H       -3.02535776     0.27423015    -1.34660643
 C       -0.43942331     1.49246746    -0.32303302
 H       -1.86765449     1.28555469     1.27443509
 H       -2.48130570     2.18640742    -0.08960069
 C        0.58875545    -0.73809458     0.63492510
 H       -0.57035726    -2.52471991     0.78346883
 H       -1.27958394    -1.17900514     1.64398694
 C        0.63162539     0.81686550     0.55803090
 H       -0.20219548     2.56353180    -0.34543003
 H       -0.35037683     1.15195314    -1.36365778
 C        1.51775442    -1.18386669    -0.50902584
 H        1.11462365    -1.00480047     1.56411995
 C        2.06904574     1.13142932     0.03142628
 H        0.50254106     1.22511184     1.56796175
 C        2.70781841    -0.22262686    -0.37308572
 H        1.03093012    -1.04868140    -1.48296202
 H        1.80299852    -2.23854796    -0.43413033
 H        2.67288593     1.64993776     0.78201922
 H        2.00931569     1.80187660    -0.83267758
 H        3.31017311    -0.14852316    -1.28324862
 H        3.37354163    -0.57964461     0.42132725
          23
      Bicyclo[3.2.2]non-6-ene
 C       -1.15414343    -1.29487702    -0.41756243
 C       -1.88770758     0.01034736    -0.06893399
 C       -1.13893211     1.30658354    -0.41871915
 H       -2.09462151     0.01224575     1.00625207
 H       -2.86463141     0.01589852    -0.56731948
 C        0.31832603    -1.38376575     0.08843597
 H       -1.15352995    -1.44906140    -1.50478037
 H       -1.72895880    -2.12713406     0.00621846
 C        0.33315203     1.38032995     0.09088593
 H       -1.70572992     2.14600970     0.00168278
 H       -1.13382046     1.45826109    -1.50626767
 C        0.50256284    -0.67150567     1.41217781
 C        0.50899782     0.66366932     1.41348264
 C        1.31471982    -0.78064791    -0.93628780
 H        0.56089536    -2.44607440     0.19919723
 C        1.32540664     0.76910825    -0.93273308
 H        0.58609815     2.43994777     0.20423549
 H        2.33054958     1.12422858    -0.68373661
 H        1.09769308     1.16320563    -1.92961909
 H        1.07759664    -1.16703051    -1.93398551
 H        2.31603523    -1.15062849    -0.69351144
 H        0.62152902    -1.24738197     2.32588579
 H        0.63372008     1.23653825     2.32830995
          26
  Tricyclo[4.3.1.0(3,8)]decane
 C       -1.82707005     0.00196017    -0.64971778
 C       -1.42029410     0.16306734     0.82556696
 C       -0.47304492    -0.38520945    -1.27733518
 H       -2.56403795    -0.80296094    -0.75752478
 H       -2.25589175     0.90852954    -1.09075119
 C       -0.46907997     1.37189814     0.96899302
 C        0.38598515     0.89500081    -1.36980078
 C        0.78746986     1.30604402     0.05936688
 H        1.28420841     0.73397198    -1.97781502
 H       -0.18775311     1.68690000    -1.86582178
 C        1.86120975     0.30575476     0.56255655
 C        1.63416208    -1.11882728     0.00434501
 H        2.85350464     0.65685853     0.25721512
 H        1.86950067     0.29385889     1.65835474
 C        0.14158541    -1.39096843    -0.23349638
 H        2.17620221    -1.23955645    -0.94141911
 H        2.04974204    -1.86686590     0.68914356
 H       -0.15317057     1.47831914     2.01476992
 H       -1.03256997     2.28178075     0.72215819
 H        1.23388922     2.30705121     0.04958709
 C       -0.69777294    -1.17533533     1.06400544
 H       -2.27831958     0.29417461     1.49361174
 H       -0.08037078    -1.17831598     1.96815009
 H       -1.43745191    -1.97500349     1.18039301
 H        0.01881879    -2.41716368    -0.59370473
 H       -0.58126840    -0.84467638    -2.26439537
          31
       Bicyclo[3.3.3]undecane
 C       -1.68419698    -0.04091458     0.10118237
 C       -1.35531744     0.06055563    -1.41247511
 C        0.00240243     0.60510539    -1.91511013
 H       -1.52778107    -0.93173282    -1.84989487
 H       -2.11330410     0.70702502    -1.87400594
 C        1.35644582     0.05219685    -1.41189638
 H        0.00212221     0.45572703    -3.00345100
 H        0.00592734     1.69022825    -1.79212867
 C        1.68389108    -0.04950072     0.10208482
 H        1.52268176    -0.94159097    -1.84827124
 H        2.11870490     0.69337569    -1.87374111
 C       -1.30998725    -1.41787487     0.71715092
 C       -1.33027818     1.18479324     0.98805945
 H       -2.78162208    -0.05079291     0.13185056
 C       -0.00524464    -2.09454350     0.29473559
 H       -1.33511928    -1.33464547     1.81221182
 H       -2.11878561    -2.11318902     0.45675984
 C        1.30161398    -1.42365135     0.71966947
 H       -0.00804930    -3.10593068     0.72195816
 H       -0.00433347    -2.24497912    -0.79158511
 H        1.32466962    -1.33878559     1.81461176
 H        2.10759282    -2.12339980     0.46244697
 C        1.33620549     1.17929316     0.98700290
 H        2.78121252    -0.06538757     0.13348937
 C        0.00438921     1.93567575     0.84918188
 H        1.45668239     0.86420632     2.03252368
 H        2.11998154     1.93109280     0.82354562
 H        0.00640538     2.70396602     1.63465951
 H        0.00526835     2.50226459    -0.08463088
 H       -2.11117642     1.94013414     0.82732903
 H       -1.45016665     0.86796779     2.03311917
          25
     cis-Bicyclo[6.1.0]nonane
 C       -1.95173768     0.62893325     0.26045660
 C       -1.75370479    -0.64365273    -0.59817620
 C       -0.99614762     1.80421450    -0.02447420
 C       -1.01956145    -1.81268444     0.08298974
 C        0.38015530    -1.49472201     0.63810161
 C        2.49541360    -0.02532115     0.05791107
 C        1.29609756     0.70609026    -0.49917238
 C        1.27318814    -0.80167130    -0.36884197
 C        0.47548193     1.62432896     0.38950415
 H       -1.90265937     0.37175025     1.32771196
 H       -2.97026455     1.00071152     0.09756643
 H       -1.23355733    -0.37530721    -1.52523465
 H       -2.73621414    -1.01825202    -0.90903674
 H       -1.38625311     2.68594810     0.49992473
 H       -1.04247166     2.04810779    -1.09543775
 H       -0.93442163    -2.63090526    -0.64476088
 H       -1.64159825    -2.20051716     0.90061575
 H        0.84988110    -2.43107895     0.96703231
 H        2.68190423     0.06841917     1.12444344
 H        1.40377685     1.07943991    -1.51609924
 H        0.95834100     2.61084732     0.38713792
 H        0.51879756     1.28282478     1.43114192
 H        3.39648976    -0.09677658    -0.54235554
 H        0.29239671    -0.87767861     1.53917966
 H        1.37420299    -1.34506757    -1.30716279
          44
     Tricyclo[8.2.2.2(4,7)]hexadecane
 C       -2.44527490     1.19475117     1.13834538
 C       -2.29707354    -0.33991666     1.22076425
 C       -1.38166638     1.83475222     0.22085387
 C       -2.26513763    -1.04695892    -0.16875931
 C       -2.32350443    -0.02570151    -1.35162281
 C       -1.25691561    -2.25367906    -0.32337492
 C       -1.61469483     1.35239808    -1.23243385
 C        0.02320176     1.47356033     0.73685090
 C        2.92407716     0.27831845     0.93226041
 C        1.99351039    -0.90853456     1.26208479
 C        1.39131555    -1.68049947     0.04547784
 C        2.46138475     1.15564611    -0.25154858
 C        1.22290613    -0.85634355    -1.25276217
 C        2.28528940     0.22819429    -1.46879981
 C        1.24816286     2.09252018     0.01945147
 C        0.07439562    -2.42592281     0.46710778
 H       -2.37274335     1.61532056     2.14879953
 H       -3.44555248     1.45482124     0.76788517
 H       -3.12009124    -0.74370603     1.82068031
 H       -1.39181763    -0.57199591     1.78779104
 H       -1.50187762     2.92533490     0.25139301
 H       -3.23014064    -1.55681275    -0.25902754
 H       -3.38761698     0.18591985    -1.50385926
 H       -2.00024974    -0.52575177    -2.27169607
 H       -1.83440959    -3.14198619    -0.03928065
 H       -1.06050699    -2.38400215    -1.39424179
 H       -2.24176072     2.08371099    -1.75482940
 H       -0.66757718     1.35121824    -1.77863025
 H        0.09080616     0.39622121     0.68349623
 H        0.07404412     1.71424809     1.80691067
 H        3.91885314    -0.10797168     0.67264199
 H        3.06312121     0.88529045     1.83563987
 H        1.18872573    -0.55754821     1.91099035
 H        2.54883976    -1.62957564     1.87498973
 H        2.12808950    -2.45586545    -0.19818190
 H        3.29685844     1.82803810    -0.48894666
 H        1.23159369    -1.54628245    -2.10574454
 H        0.24220695    -0.38834712    -1.27508098
 H        2.02959224     0.81444190    -2.36058580
 H        3.25568753    -0.24289427    -1.67947965
 H        0.94594299     2.52063044    -0.94508761
 H        1.60486373     2.94383652     0.61205554
 H       -0.11875494    -2.22814489     1.52816312
 H        0.27788549    -3.50239249     0.42592372
          24
      1,8-Dimethylnaphthalene
 C       -1.28493177     0.88265104     0.00012438
 C       -1.48855030     2.38477454     0.00143565
 C       -0.00001442     0.22586290     0.00000062
 C       -2.43565649     0.11685907    -0.00035013
 C       -0.00000403    -1.21744034     0.00004407
 C        1.28488966     0.88264166    -0.00013748
 C       -2.42011304    -1.29021502    -0.00063985
 C        1.21858285    -1.94272483     0.00034367
 C       -1.21855415    -1.94277205    -0.00028342
 C        1.48851552     2.38467235    -0.00139443
 C        2.43566680     0.11691241     0.00027343
 C        2.42014072    -1.29015659     0.00059210
 H       -2.55868152     2.60592314     0.00089510
 H       -1.05929977     2.86829263     0.88296968
 H       -1.05792407     2.87039576    -0.87821824
 H       -3.39493669     0.62610741    -0.00028202
 H       -3.35502072    -1.84143931    -0.00098525
 H        1.17156816    -3.02772281     0.00031712
 H       -1.17147905    -3.02776096    -0.00029980
 H        2.55868520     2.60558284    -0.00136372
 H        1.05905112     2.86836341    -0.88269841
 H        1.05844108     2.87030053     0.87853103
 H        3.39489077     0.62633061     0.00015193
 H        3.35504643    -1.84138440     0.00087995
          24
      2,3-Dimethylnaphthalene
 C       -1.93697295     1.40004091    -0.00023792
 C       -3.12421650     0.70716649    -0.00022400
 C       -0.69590987     0.71391138    -0.00000358
 C       -3.12423610    -0.70716760     0.00003480
 C       -1.93698383    -1.40002456     0.00022733
 C       -0.69593836    -0.71387209     0.00019584
 C        0.55100417     1.38836353     0.00000660
 C        0.55096043    -1.38834084     0.00020178
 C        1.75185480     0.71621430     0.00010046
 C        1.75182258    -0.71621570     0.00008379
 H        0.54758326    -2.47586053     0.00010411
 C        3.05483839    -1.47690423    -0.00049336
 H       -4.06804295     1.24331867    -0.00043301
 H       -4.06805789    -1.24332688     0.00003681
 H       -1.93283169    -2.48656368     0.00038290
 C        3.05492434     1.47684908     0.00024323
 H       -1.93289966     2.48658664    -0.00042978
 H        0.54763206     2.47587843    -0.00005905
 H        2.87880787     2.55543733    -0.00097711
 H        3.66592054     1.23549040    -0.87801155
 H        3.66457264     1.23737990     0.87996157
 H        2.87866058    -2.55547257    -0.00049200
 H        3.66573672    -1.23664336     0.87812265
 H        3.66467627    -1.23647050    -0.87981256
          30
     1,4,5,8-Tetramethylnaphthalene
 C       -1.42435805    -1.26026141     0.10563498
 C       -0.69528743    -2.42623342     0.07443191
 C       -0.73014181     0.00005328     0.00002576
 C        0.69516142    -2.42626813    -0.07434246
 C        1.42422775    -1.26030871    -0.10563953
 C        0.73008972     0.00001978     0.00001946
 C       -1.42420900     1.26040016    -0.10558100
 C        1.42428280     1.26033357     0.10572658
 C       -0.69517017     2.42636687    -0.07409327
 C        0.69528167     2.42633331     0.07475180
 C        2.91641736     1.42455998     0.32464094
 H       -1.21392015    -3.37676937     0.15806383
 H        1.21379259    -3.37681721    -0.15802170
 C        2.91627052    -1.42489238    -0.32501540
 C       -2.91641136    -1.42475368     0.32509280
 C       -2.91616774     1.42478735    -0.32546704
 H       -1.21376393     3.37693623    -0.15765114
 H        1.21388776     3.37687647     0.15856523
 H       -3.27023063     0.86142549    -1.19317337
 H       -3.13221905     2.47884196    -0.51720128
 H       -3.52402435     1.12325030     0.53056371
 H        3.27125584     0.86014795     1.19131804
 H        3.13250182     2.47843410     0.51729487
 H        3.52351306     1.12408497    -0.53236380
 H       -3.13233739    -2.47894181     0.51628683
 H       -3.52427902    -1.12303079    -0.53092558
 H       -3.27076861    -0.86184339     1.19299364
 H        3.13190936    -2.47895363    -0.51712570
 H        3.52394191    -1.12403524     0.53144750
 H        3.27091154    -0.86123215    -1.19228021
          44
      9,10-Diphenylanthracene
 C       -0.72276721    -1.22053909    -0.01220974
 C       -1.42668712     0.00033129    -0.00004369
 C       -0.72222759     1.22089450     0.01215096
 C       -2.92293128     0.00054207    -0.00003887
 C        0.72223059    -1.22090044    -0.01217086
 C       -1.40011148    -2.48115016    -0.03162077
 C        0.72276991     1.22053477     0.01222476
 C       -1.39899455     2.48181393     0.03141990
 C       -3.63844503     0.09832084    -1.19999640
 C       -3.63830894    -0.09735912     1.19999596
 C        1.42669188    -0.00033612     0.00004005
 C        1.39899015    -2.48182267    -0.03152663
 C       -0.71111631    -3.66105581    -0.04753194
 C        1.40010734     2.48114822     0.03172723
 C       -0.70944838     3.66140052     0.04739930
 C       -5.03192614     0.09797179    -1.20046175
 C       -5.03178991    -0.09748851     1.20058665
 C        2.92293339    -0.00054332     0.00003625
 C        0.70943881    -3.66140710    -0.04746693
 C        0.71110706     3.66105103     0.04760343
 C       -5.73265428     0.00010982     0.00009090
 C        3.63844622    -0.09930998     1.19991384
 C        3.63831502     0.09835419    -1.19991535
 C        5.03192639    -0.09895114     1.20038272
 C        5.03179547     0.09848697    -1.20050345
 C        5.73265768    -0.00009832    -0.00008698
 H       -2.48340926    -2.48496512    -0.03504373
 H       -2.48229285     2.48614125     0.03458032
 H       -3.09432399     0.17414918    -2.13630166
 H       -3.09406707    -0.17320955     2.13622994
 H        2.48228770    -2.48615675    -0.03478944
 H       -1.24842891    -4.60412373    -0.06259814
 H        2.48340426     2.48496991     0.03525195
 H       -1.24631421     4.60472466     0.06231415
 H       -5.56964985     0.17375308    -2.14048968
 H       -5.56941132    -0.17352203     2.14065205
 H        1.24630156    -4.60473191    -0.06245142
 H        1.24841616     4.60411982     0.06274197
 H       -6.81798419    -0.00012793     0.00012792
 H        3.09432404    -0.17590927     2.13615559
 H        3.09407368     0.17497482    -2.13608671
 H        5.56964822    -0.17549875     2.14034969
 H        5.56941856     0.17529177    -2.14050519
 H        6.81798756     0.00014274    -0.00012100
          46
             9,9-Bianthracene
 C        0.74991390     0.00022591    -0.00017600
 C        1.45449421    -0.86642617    -0.86477151
 C        1.45537036     0.86661982     0.86399775
 C       -0.74989614     0.00046001     0.00031320
 C        2.89840961    -0.86312233    -0.86134678
 C        0.79138745    -1.76381576    -1.76013986
 C        2.89926509     0.86263680     0.85985791
 C        0.79308593     1.76428740     1.75968951
 C       -1.45526211     0.86760722    -0.86316908
 C       -1.45461602    -0.86690142     0.86416071
 C        3.57922021    -0.00039006    -0.00091725
 C        3.59614313    -1.74562056    -1.74143580
 C        1.49789093    -2.59275009    -2.58679373
 C        3.59774586     1.74481744     1.73968503
 C        1.50028834     2.59287614     2.58608374
 C       -2.89916033     0.86350077    -0.85922562
 C       -0.79295064     1.76614455    -1.75799144
 C       -2.89849447    -0.86386512     0.86036905
 C       -0.79153269    -1.76477226     1.75907228
 C        2.92059465    -2.58610918    -2.57978594
 C        2.92297584     2.58554028     2.57842154
 C       -3.57921064    -0.00048365     0.00053930
 C       -3.59765267     1.74645305    -1.73825693
 C       -1.50017147     2.59553526    -2.58356956
 C       -3.59622472    -1.74739322     1.73943440
 C       -1.49802558    -2.59463215     2.58480572
 C       -2.92286182     2.58810195    -2.57605056
 C       -2.92071799    -2.58844465     2.57724896
 H       -0.29202745    -1.77685590    -1.77383070
 H       -0.29032260     1.77796918     1.77354835
 H        4.66638115    -0.00064265    -0.00119371
 H        4.68227703    -1.73103918    -1.72683094
 H        0.97158859    -3.26475818    -3.25732439
 H        4.68385711     1.72989330     1.72458730
 H        0.97457398     3.26512227     3.25683748
 H        0.29044959     1.77991567    -1.77185534
 H        0.29188783    -1.77751346     1.77300570
 H        3.46303809    -3.25176529    -3.24360233
 H        3.46603566     3.25093063     3.24200192
 H       -4.66637900    -0.00098923     0.00038987
 H       -4.68377928     1.73131362    -1.72331669
 H       -0.97447228     3.26849578    -3.25361789
 H       -4.68235632    -1.73321191     1.72444667
 H       -0.97173915    -3.26702480     3.25496226
 H       -3.46590814     3.25409771    -3.23903251
 H       -3.46320261    -3.25488964     3.24024103
          30
     2,7-Dimethylphenanthrene
 C       -3.57841702     0.25768734    -0.00034153
 C       -5.08676684     0.23778432    -0.00065884
 C       -2.83432096    -0.90538068    -0.00037158
 C       -2.88102299     1.48564831     0.00031238
 C       -1.42155795    -0.89342287     0.00005848
 C       -1.50372166     1.52880761     0.00072169
 C       -0.72630686     0.34836575     0.00040132
 C       -0.67889118    -2.11871077     0.00009698
 C        0.72633303     0.34837808     0.00036010
 C        0.67891545    -2.11868858     0.00036788
 C        1.42156154    -0.89340236     0.00037846
 C        1.50371414     1.52882973    -0.00004173
 C        2.83431485    -0.90533149     0.00005280
 C        2.88102229     1.48572231    -0.00030141
 C        3.57839604     0.25775120    -0.00024582
 C        5.08676234     0.23770409    -0.00049559
 H       -5.47248777    -0.78512297    -0.00330224
 H       -5.49201554     0.74783246     0.88114030
 H       -5.49175169     0.75233437    -0.87994182
 H       -3.33967387    -1.86824014    -0.00073396
 H       -3.44446244     2.41496547     0.00057648
 H       -1.01564608     2.49663413     0.00144032
 H       -1.23113572    -3.05427593    -0.00012666
 H        1.23129917    -3.05417673     0.00035999
 H        1.01551681     2.49658638    -0.00044708
 H        3.33975133    -1.86817101    -0.00019345
 H        3.44442029     2.41505938    -0.00073488
 H        5.49205871     0.74606494     0.88226248
 H        5.47221560    -0.78528345    -0.00498394
 H        5.49174200     0.75386409    -0.87881133
          30
     4,5-Dimethylphenanthrene
 C       -1.03327044     2.39123551    -1.06437694
 C       -1.54938337     1.15457516    -0.35482829
 C       -0.73330506     0.03537554    -0.01408891
 C       -2.92924282     1.06420620    -0.19016245
 C        0.73327041     0.03537227     0.01405838
 C       -1.40022551    -1.21035770     0.21727080
 C       -3.55523367    -0.11046058     0.23464583
 C        1.40015253    -1.21035847    -0.21725959
 C        1.54943577     1.15451448     0.35484406
 C       -0.65784613    -2.43760879     0.15892006
 C       -2.79671407    -1.25232857     0.38641932
 C        0.65782786    -2.43763148    -0.15854702
 C        2.79660726    -1.25235867    -0.38664964
 C        1.03344382     2.39089191     1.06485296
 C        2.92926740     1.06416776     0.18988696
 C        3.55516803    -0.11049089    -0.23508324
 H       -1.68307527     2.60415755    -1.91932457
 H       -1.04146926     3.28275724    -0.43013194
 H       -0.01994200     2.25583509    -1.44401271
 H       -3.53795647     1.92656344    -0.44907727
 H       -4.63216659    -0.13862302     0.36601209
 H       -1.19948968    -3.36903099     0.29570183
 H       -3.26716176    -2.20749529     0.60048623
 H        1.19962580    -3.36900349    -0.29505386
 H        3.26695663    -2.20755544    -0.60081106
 H        0.01955622     2.25597622     1.44312228
 H        1.68241467     2.60255016     1.92075974
 H        1.04317737     3.28296401     0.43137684
 H        3.53803112     1.92648604     0.44880782
 H        4.63207052    -0.13868051    -0.36669215
          30
    9,10-Dimethylphenanthrene
 C        0.68640871     1.65427526     0.00042395
 C        1.51477315     2.92103148     0.00098025
 C        1.41766369     0.39822920     0.00030959
 C       -0.68640435     1.65429789    -0.00016481
 C        0.72651869    -0.84526134    -0.00011288
 C        2.83330582     0.37828991     0.00030042
 C       -1.51481391     2.92106298    -0.00161984
 C       -1.41766871     0.39824794     0.00005689
 C       -0.72651724    -0.84524946    -0.00000846
 C        1.48109673    -2.03884415    -0.00051761
 C        3.54438759    -0.80399315    -0.00007577
 C       -2.83331466     0.37824714     0.00038750
 C       -1.48106739    -2.03884070     0.00002140
 C        2.86063009    -2.02707577    -0.00049036
 C       -3.54437097    -0.80405264     0.00050366
 C       -2.86059767    -2.02712197     0.00023667
 H        2.16498773     2.96629454    -0.88031607
 H        2.16834070     2.96311522     0.87991260
 H        0.91376814     3.82720789     0.00382193
 H        3.38043706     1.31201266     0.00051693
 H       -2.16723639     2.96304272    -0.88140521
 H       -0.91404224     3.82741894    -0.00384785
 H       -2.16625172     2.96634687     0.87877244
 H        0.97347588    -2.99544275    -0.00095052
 H        4.62961302    -0.78405572    -0.00007565
 H       -3.38050146     1.31192480     0.00073125
 H       -0.97341720    -2.99541623    -0.00013247
 H        3.41103673    -2.96245001    -0.00079942
 H       -4.62959696    -0.78414724     0.00079595
 H       -3.41096534    -2.96251882     0.00023009
          36
     3,4,5,6-Tetramethylphenanthrene
 C        1.03524842    -2.07136465    -1.05716435
 C        1.55915916    -0.86827136    -0.30046795
 C        0.73422133     0.25337969     0.01366928
 C        2.94007429    -0.81082215    -0.06171820
 C       -0.73428717     0.25334779    -0.01361947
 C        1.38535448     1.49795998     0.28010230
 C        3.83005251    -1.99614950    -0.35515746
 C        3.52305518     0.37772459     0.40498946
 C       -1.38542898     1.49795361    -0.28009961
 C       -1.55908404    -0.86842520     0.30044780
 C        0.64969538     2.72679261     0.18958149
 C        2.77066088     1.52587102     0.51647165
 C       -0.64967145     2.72676608    -0.19006538
 C       -2.77077312     1.52589946    -0.51616218
 C       -1.03505282    -2.07181148     1.05658411
 C       -2.94006538    -0.81081668     0.06204849
 C       -3.52314700     0.37778721    -0.40436211
 C       -3.83009781    -1.99619818     0.35514949
 H        1.07551722    -2.99958000    -0.47714837
 H        0.00975331    -1.92590823    -1.39405016
 H        1.65435739    -2.23490315    -1.94655501
 H        4.84224226    -1.82159676     0.01868049
 H        3.45583345    -2.91819651     0.10330357
 H        3.90728557    -2.19169955    -1.43250883
 H        4.59094112     0.40351583     0.60207624
 H        1.18629423     3.65696408     0.35240063
 H        3.24154969     2.47389197     0.75999112
 H       -1.18607292     3.65699217    -0.35333553
 H       -3.24174786     2.47389270    -0.75959836
 H       -1.65585529    -2.23763999     1.94432679
 H       -1.07221819    -2.99928969     0.47522548
 H       -0.01044827    -1.92521940     1.39571029
 H       -4.59111413     0.40351192    -0.60108494
 H       -3.90279879    -2.19575567     1.43206309
 H       -4.84366016    -1.81917601    -0.01375301
 H       -3.45883330    -2.91691109    -0.10845029
          36
     2,4,5,7-Tetramethylphenanthrene
 C        1.00046853    -2.41088535    -1.09765466
 C        1.54011484    -1.17016853    -0.41228380
 C        0.73110072    -0.05414584    -0.04254192
 C        2.92272467    -1.07294702    -0.30644435
 C       -0.73111096    -0.05407494     0.04235396
 C        1.40896505     1.18958712     0.15421760
 C        3.58482831     0.09943828     0.09051813
 C       -1.40896209     1.18967718    -0.15435305
 C       -1.54011063    -1.17014905     0.41209494
 C        2.81175195     1.23184522     0.26343920
 C        0.66507968     2.41646077     0.12682736
 C        5.08495651     0.12504382     0.24414812
 C       -2.81178125     1.23189685    -0.26343909
 C       -0.66503313     2.41652492    -0.12698259
 C       -1.00043902    -2.41078095     1.09764328
 C       -2.92269645    -1.07291894     0.30635227
 C       -3.58484784     0.09948932    -0.09044278
 C       -5.08502346     0.12491867    -0.24362289
 H        1.03092830    -3.29959200    -0.46011790
 H        1.61891209    -2.62788212    -1.97449877
 H       -0.02603656    -2.27648086    -1.44079119
 H        3.52048088    -1.93526541    -0.59485381
 H        3.28630119     2.19136591     0.45309372
 H        1.21212605     3.34835589     0.23688278
 H        5.58243560    -0.37466830    -0.59415837
 H        5.39842086    -0.39522062     1.15762593
 H        5.46282812     1.14955054     0.30185378
 H       -3.28638298     2.19136616    -0.45311736
 H       -1.21192772     3.34850059    -0.23708028
 H       -1.03005597    -3.29948208     0.46008362
 H       -1.61933627    -2.62804462     1.97409109
 H        0.02579695    -2.27597367     1.44142478
 H       -3.52042037    -1.93522126     0.59489200
 H       -5.39863475    -0.39396406    -1.15784145
 H       -5.46334628     1.14935485    -0.29954629
 H       -5.58191576    -0.37635484     0.59408544
          36
      1,12-Dimethylbenz-a-anthracene
 C        2.07640467     2.35791051     0.27578531
 C        0.78728411     2.60888574    -0.03682656
 C        2.59431439     1.01211488     0.26230840
 C       -0.17001094     1.53845342    -0.15523425
 C        1.71708469    -0.08197277    -0.01577272
 C        0.26648350     0.17290551     0.04231705
 C       -1.51387058     1.82863451    -0.31790372
 C       -0.70667217    -0.78550391     0.36906090
 C       -2.09144876    -0.48332297     0.18854081
 C       -2.49623385     0.83094620    -0.21720999
 C        3.97622969     0.80331981     0.39025949
 C        2.31263488    -1.30384451    -0.43477413
 C        4.52232374    -0.44483759     0.15287153
 C        3.69411601    -1.46570570    -0.30952331
 H        4.61186953     1.64815284     0.63868577
 H       -1.81858274     2.85964724    -0.47788674
 H        2.77671265     3.16960774     0.44993301
 H        0.42136937     3.62740742    -0.12773692
 H        4.13397396    -2.40863292    -0.62315775
 C       -3.87524692     1.11034704    -0.41986579
 C       -3.11440938    -1.45226793     0.39625196
 C       -4.82712590     0.14250681    -0.22968924
 C       -4.43835975    -1.15362739     0.18469069
 H       -4.15846573     2.11329976    -0.72655972
 H       -5.87704235     0.36544483    -0.39066191
 H       -2.84337206    -2.45527633     0.70301816
 H       -5.19455220    -1.91800087     0.33371053
 H        5.59035734    -0.60956816     0.25290906
 C        1.56814261    -2.40085809    -1.16897690
 H        0.58632705    -2.07288635    -1.51259467
 H        2.15032009    -2.69737205    -2.04742836
 H        1.42928018    -3.30120391    -0.56231606
 C       -0.36222471    -2.08365149     1.06750386
 H        0.68641135    -2.11385353     1.36052040
 H       -0.96255666    -2.16789920     1.97978002
 H       -0.57254665    -2.97408874     0.46624480
          36
       3,9-Dimethylbenza-a-anthracene
 C        2.15597682     2.20515480    -0.00085761
 C        0.82249746     2.43698228    -0.00032904
 C        2.68445178     0.86642447    -0.00064084
 C       -0.12615522     1.35586586     0.00000236
 C        1.79521021    -0.24133280    -0.00017011
 C        0.35321590    -0.00293717    -0.00041823
 C       -1.49533410     1.60901442     0.00045202
 C       -0.58953455    -1.02730648    -0.00110055
 C       -1.97171177    -0.77872520    -0.00086719
 C       -2.44340316     0.57595580     0.00021995
 C        4.07688444     0.64680273    -0.00053004
 C        2.36512925    -1.53096233     0.00081215
 C        4.62170180    -0.62504876     0.00037914
 C        3.73310737    -1.71828843     0.00114048
 H        4.73408906     1.51313537    -0.00094404
 H       -1.83880721     2.64064515     0.00093005
 H        2.86039549     3.03219339    -0.00121447
 H        0.43721326     3.45267265    -0.00029465
 H        4.13319534    -2.72868360     0.00206773
 C       -3.84722129     0.81783221     0.00087895
 C       -2.93618362    -1.82730620    -0.00152053
 C       -4.75865902    -0.20797887     0.00045549
 C       -4.27572704    -1.55186570    -0.00089554
 H       -4.19133852     1.84924669     0.00178097
 C       -6.24487794     0.04630231     0.00156434
 H       -2.58640577    -2.85603985    -0.00252827
 H       -4.99575585    -2.36578300    -0.00131461
 C        6.11332139    -0.85044375     0.00085331
 H        1.72426029    -2.40516422     0.00159608
 H       -0.26987386    -2.06391801    -0.00195533
 H        6.66004454     0.09623353    -0.00030034
 H        6.42969048    -1.42038887     0.88224259
 H        6.42996631    -1.42270233    -0.87893314
 H       -6.46762466     1.11646761     0.00211083
 H       -6.72480740    -0.39825786    -0.87853156
 H       -6.72345844    -0.39885439     0.88209286
          36
      7,12-Dimethylbenz-a-anthracene
 C       -2.32163364    -0.52033570     0.09261909
 C       -1.87466417     0.83298132    -0.10997684
 C       -3.71476535    -0.74059255     0.31273835
 C       -1.37617907    -1.57422920     0.02857562
 C       -2.85514003     1.87005791    -0.11591802
 C       -0.49212693     1.12816667    -0.27112502
 C       -4.18438869     1.61330722     0.09554082
 C       -4.61970728     0.28763013     0.31844362
 C       -0.01139580    -1.26465371    -0.05393963
 C       -1.81463860    -3.02459994     0.03579646
 C        0.45352028     0.10566250    -0.09072536
 C        0.96321946    -2.32304299    -0.17101257
 C        1.90110031     0.33934323     0.03486160
 C       -0.12043750     2.52435161    -0.73200671
 C        2.28835874    -2.07758241    -0.27212689
 C        2.80643004    -0.74757142    -0.12808448
 C        4.19614191    -0.53237529    -0.05883206
 C        2.46270355     1.57987545     0.40992903
 C        4.71330295     0.71471543     0.23287142
 C        3.83233241     1.76848614     0.50105948
 H       -4.07081958    -1.74442426     0.50495592
 H       -2.53810560     2.89594966    -0.25313145
 H       -4.90103931     2.42840576     0.10508874
 H       -5.67058690     0.08523444     0.49948166
 H       -2.89593769    -3.13427828    -0.01797711
 H       -1.47414081    -3.55042882     0.93550093
 H       -1.40581284    -3.56328984    -0.82518786
 H        0.61567103    -3.34728143    -0.20277989
 H        0.85769578     2.53771651    -1.21157426
 H       -0.10661849     3.26707625     0.07601829
 H       -0.84740061     2.87331391    -1.47025503
 H        2.99359148    -2.89471403    -0.39462948
 H        4.85817008    -1.38017715    -0.21125846
 H        1.81776853     2.40243940     0.68074681
 H        5.78628945     0.86653383     0.29008667
 H        4.21851667     2.73902456     0.79613096
          30
       Tetracene
 C       -3.70628006    -1.40684974     0.00004888
 C       -4.88142514    -0.71450641     0.00001927
 C       -2.44690311    -0.72496851    -0.00001491
 C       -4.88139449     0.71453380    -0.00006415
 C       -3.70623127     1.40686215    -0.00004618
 C       -2.44687028     0.72498470     0.00001518
 C       -1.23384377    -1.40395728    -0.00003925
 C       -1.23378811     1.40396409     0.00007396
 C       -0.00001645    -0.72526140    -0.00003617
 C        0.00001643     0.72526177     0.00005927
 C        1.23378805    -1.40396400    -0.00005569
 C        2.44687031    -0.72498453    -0.00000792
 C        1.23384377     1.40395736     0.00005676
 C        2.44690304     0.72496866     0.00002142
 H        1.23374485    -2.49112529    -0.00012720
 H        1.23385363     2.49111978     0.00009166
 H       -1.23385351    -2.49111982    -0.00007630
 H       -1.23374499     2.49112527     0.00014394
 H       -3.70303490    -2.49315772     0.00015102
 H       -3.70298900     2.49316131    -0.00006617
 H       -5.82833922    -1.24497226     0.00009778
 H       -5.82831401     1.24499011    -0.00008763
 C        3.70623120    -1.40686230     0.00003289
 C        3.70628013     1.40684964    -0.00006413
 C        4.88139455    -0.71453404     0.00004533
 C        4.88142519     0.71450613    -0.00003926
 H        3.70298875    -2.49316149     0.00005107
 H        5.82831401    -1.24499042     0.00005816
 H        3.70303518     2.49315757    -0.00016973
 H        5.82833932     1.24497195    -0.00012945
          30
        Chrysene
 C       -0.42826438    -0.56374086     0.00006047
 C        0.42826442     0.56374098    -0.00006122
 C       -1.86749400    -0.38014826    -0.00001553
 C        0.15634590    -1.86816924     0.00027624
 C        1.86749398     0.38014829     0.00001551
 C       -0.15634592     1.86816928    -0.00027799
 C       -2.40134755     0.94185807     0.00005837
 C       -2.78743417    -1.45703365    -0.00024772
 C        1.50528271    -2.04951312     0.00014315
 C        2.40134753    -0.94185804    -0.00005935
 C        2.78743419     1.45703362     0.00024971
 C       -1.50528270     2.04951315    -0.00014531
 C       -3.80188965     1.13670441     0.00018881
 C       -4.14919736    -1.24212590    -0.00013149
 C        3.80188959    -1.13670445    -0.00018934
 C        4.14919741     1.24212582     0.00013421
 C       -4.66682004     0.06666286     0.00015343
 C        4.66682004    -0.06666294    -0.00015213
 H       -0.48475352    -2.74061576     0.00063962
 H        0.48475344     2.74061579    -0.00064234
 H       -2.42712856    -2.47832069    -0.00071127
 H        1.92225944    -3.05259208     0.00027984
 H        2.42712860     2.47832066     0.00071465
 H       -1.92225945     3.05259211    -0.00028317
 H       -4.18256978     2.15417498     0.00026298
 H       -4.82662227    -2.09019649    -0.00029569
 H        4.18256968    -2.15417502    -0.00026445
 H        4.82662233     2.09019642     0.00030021
 H       -5.74010343     0.22707304     0.00026536
 H        5.74010342    -0.22707316    -0.00026361
          36
    5,6-Dimethylbenzo-a-phenanthrene
 C       -0.91689970     2.43510902     0.35635765
 C       -2.22955513     2.08837269     0.44627516
 C       -2.64668236     0.75261145     0.19154157
 C       -1.65824278    -0.24766430    -0.06518447
 C       -0.25259758     0.09617669     0.05954610
 C        0.81575948    -0.88166315     0.12060068
 C        0.60761056    -2.23179799     0.49833045
 C        1.63855174    -3.14658213     0.53943971
 C        2.94049445    -2.74795193     0.20397633
 C        3.19030447    -1.42629413    -0.09626279
 C        2.15953033    -0.45459697    -0.10797292
 C        2.46652709     0.94804966    -0.26675715
 C        1.48323011     1.88114937    -0.03567140
 C        0.10824866     1.46079459     0.13411023
 C       -2.12959539    -1.50418234    -0.52976963
 C       -3.47605565    -1.78761592    -0.62069698
 C       -4.43767927    -0.82780138    -0.25578323
 C       -4.02133911     0.42663049     0.12485052
 C        1.77306921     3.36644946     0.02048432
 C        3.88942999     1.32316572    -0.62213831
 H       -0.64096682     3.47433095     0.47687828
 H       -2.98556653     2.84035236     0.65346112
 H       -0.37688572    -2.54424348     0.81714925
 H        1.44160439    -4.16803508     0.84901250
 H        3.75475138    -3.46544347     0.21965525
 H        4.21040686    -1.11965020    -0.28967386
 H       -1.42074118    -2.24456045    -0.87322935
 H       -3.79403249    -2.75570426    -0.99491989
 H       -5.49526096    -1.06418715    -0.31319930
 H       -4.74587820     1.20313053     0.35375901
 H        1.25057197     3.91647858    -0.77104072
 H        1.43983350     3.78901981     0.97489935
 H        2.83448652     3.58952336    -0.06588412
 H        4.57654176     1.18463282     0.22216167
 H        3.97907949     2.35618499    -0.95425261
 H        4.25786897     0.69533356    -1.43920387
          30
      Tetraphene
 C       -0.34164656     0.06808079     0.00004207
 C       -1.77037146     0.38556697     0.00013931
 C        0.06327244    -1.31521339     0.00034524
 C        0.65357945     1.04000195    -0.00047473
 C       -2.71662198    -0.67664874    -0.00056400
 C       -2.26262755     1.70601668     0.00102715
 C        1.41602327    -1.64106228     0.00066764
 C       -0.94150444    -2.34485752    -0.00000850
 C        2.02239734     0.71995443    -0.00033524
 C       -2.25999211    -2.04194927    -0.00067533
 C       -4.09483403    -0.38334508    -0.00081634
 C       -3.62007999     1.97258108     0.00096215
 C        2.41859644    -0.66009604     0.00043403
 C        3.03510469     1.72128675    -0.00090547
 C       -4.54758971     0.92128694    -0.00010034
 C        3.80703821    -0.97662287     0.00069160
 C        4.36195834     1.38014766    -0.00062737
 C        4.75273886     0.01437522     0.00021126
 H        0.38988713     2.09207439    -0.00130218
 H       -1.57084645     2.54019187     0.00197626
 H        1.70426808    -2.68939523     0.00105526
 H       -0.61060707    -3.37945984     0.00014274
 H       -3.00815578    -2.82954041    -0.00105994
 H       -4.80092217    -1.20898047    -0.00150550
 H       -3.96583807     3.00137975     0.00176662
 H        2.73338178     2.76497424    -0.00162560
 H       -5.61208576     1.13219520    -0.00020240
 H        4.10123357    -2.02235252     0.00124783
 H        5.12386043     2.15314474    -0.00103598
 H        5.80824006    -0.23857256     0.00038667
          20
     Biphenylene
 C        1.91142130    -1.44378126     0.00000289
 C        3.11563988    -0.69367056     0.00000058
 C        0.75334326    -0.71138305    -0.00000880
 C        3.11560804     0.69369167     0.00000557
 C        1.91138150     1.44379160    -0.00000187
 C        0.75330982     0.71139382    -0.00002039
 C       -0.75330980    -0.71139378     0.00002032
 C       -0.75334329     0.71138308     0.00000876
 C       -1.91138147    -1.44379160     0.00000180
 C       -3.11560802    -0.69369171    -0.00000558
 C       -3.11563990     0.69367053    -0.00000048
 C       -1.91142133     1.44378125    -0.00000281
 H       -1.93263860    -2.52837917    -0.00004483
 H       -4.06417221    -1.22152260    -0.00001211
 H       -4.06422614     1.22145800     0.00003751
 H       -1.93267860     2.52836898    -0.00001448
 H        1.93267855    -2.52836898     0.00001459
 H        1.93263866     2.52837917     0.00004472
 H        4.06422611    -1.22145805    -0.00003733
 H        4.06417224     1.22152254     0.00001209
          25
           1,1-Dimethylindane
 C        0.87230950    -1.46019894     0.00828989
 C        2.25803935    -1.28936029    -0.00421460
 C        0.04741052    -0.33950369     0.02087686
 C        2.81109834    -0.00866104    -0.00915245
 C        1.98445359     1.11628216    -0.00249875
 C        0.60440842     0.94448808     0.01402848
 H        0.44955844    -2.46086998     0.01578978
 H        2.90889088    -2.15830229    -0.00514872
 H        3.88981568     0.11369783    -0.01338415
 H        2.41750743     2.11278606    -0.00239115
 C       -1.47690022    -0.28104477     0.00895482
 C       -0.48533711     1.99393694     0.01256865
 C       -1.73436174     1.19203149     0.44801317
 C       -2.12960970    -1.28556187     0.96892646
 C       -1.99598356    -0.52271392    -1.42577686
 H       -0.61272029     2.41556926    -0.99383817
 H       -0.27209932     2.83708570     0.67763162
 H       -1.82073640     1.22742619     1.53995718
 H       -2.66594777     1.59035336     0.03437641
 H       -1.74095328    -1.17076025     1.98581688
 H       -1.94826351    -2.31893690     0.65348267
 H       -3.21537761    -1.13941235     1.00117500
 H       -1.58554148     0.20982613    -2.12827544
 H       -3.08924993    -0.45112386    -1.45954476
 H       -1.71077354    -1.51810340    -1.78210450
          25
           4,6-Dimethylindane
 C       -0.30287486     1.35881284    -0.00904132
 C       -1.61498261     0.87644764     0.01732186
 C        0.73215399     0.42016696    -0.04216811
 C       -1.91270628    -0.49138219     0.00586037
 C       -0.85798513    -1.40839695    -0.04246283
 C        0.45389947    -0.94882671    -0.06270526
 C       -0.01570705     2.84036234    -0.00456726
 H       -2.43464350     1.59093997     0.04923432
 C       -3.34639573    -0.96404771     0.07188242
 H       -1.07016174    -2.47469416    -0.05938573
 C        2.22628258     0.66076338    -0.09128841
 C        1.73623321    -1.75007316    -0.14018408
 C        2.81826350    -0.72327867     0.27682414
 H        1.90375627    -2.10016324    -1.16862757
 H        1.72923125    -2.64121653     0.49590239
 H        2.96415753    -0.77411487     1.36130695
 H        3.78803431    -0.91078143    -0.19176357
 H        2.56199831     1.45337033     0.58622096
 H        2.53556238     0.96701829    -1.10150814
 H       -0.93920767     3.42440621     0.03317935
 H        0.53770660     3.14530510    -0.90093964
 H        0.59876340     3.12820888     0.85705745
 H       -3.46408750    -1.94784292    -0.39229698
 H       -4.02180556    -0.26722661    -0.43398417
 H       -3.69129155    -1.05185129     1.11003224
          25
           4,7-Dimethylindane
 C       -1.42763567     0.81810111    -0.00069230
 C       -0.69723879     2.00828687     0.05249607
 C       -0.69851272    -0.37454124    -0.04215535
 C        0.69753776     2.00816483     0.05240006
 C        1.42777908     0.81788329    -0.00077648
 C        0.69846375    -0.37468796    -0.04211678
 C       -2.93626368     0.81895951    -0.01217163
 H       -1.22891516     2.95523503     0.09503757
 C        2.93643649     0.81856170    -0.01224992
 C       -1.23075309    -1.79007947    -0.12073807
 C        1.23049374    -1.79031680    -0.12043301
 C       -0.00027142    -2.65512676     0.24780320
 H        1.58081325    -2.01217669    -1.13918025
 H        2.08314341    -1.97064242     0.54307865
 H       -0.00042542    -2.83836973     1.32771831
 H       -0.00032146    -3.62983551    -0.24719923
 H       -2.08363510    -1.97030980     0.54251387
 H       -1.58073087    -2.01172297    -1.13963906
 H       -3.33214421     1.83722074     0.03275034
 H       -3.33319696     0.34536275    -0.91832106
 H       -3.34727884     0.26239787     0.83893052
 H        1.22924081     2.95510795     0.09478404
 H        3.33228982     1.83692222     0.03009491
 H        3.34737887     0.26419441     0.84032863
 H        3.33335967     0.34260947    -0.91715931
          31
    1,1,4,6-Tetramethylindane
 C       -0.51311188     1.42337681     0.00485574
 C       -1.88632498     1.15909294    -0.00792829
 C        0.39462974     0.36949353     0.02702345
 C       -2.31444744    -0.17348677    -0.01434410
 C       -1.41971669    -1.24750494    -0.00014214
 C       -0.05355932    -0.95304184     0.02749120
 C       -2.89207925     2.28665405     0.01145909
 C       -1.91198187    -2.67399020    -0.01565553
 C        1.91859200     0.43817311     0.00506455
 C        1.11690212    -1.91173482     0.03572461
 C        2.30251052    -1.00610750     0.44482948
 H        1.27001092    -2.35069032    -0.96056320
 H        0.98087457    -2.75462833     0.72215358
 H        2.41042320    -1.02885321     1.53516762
 H        3.25678077    -1.32916309     0.01725689
 C        2.49245777     1.49640488     0.95784215
 C        2.40501596     0.71871034    -1.43395857
 H       -3.38218071    -0.38106661    -0.03002498
 H       -3.00433041    -2.71744734    -0.02972786
 H       -1.56533430    -3.22852290     0.86478915
 H       -1.54305499    -3.21709704    -0.89410206
 H        2.12169037     1.35269029     1.97776479
 H        2.22336425     2.51014680     0.64142251
 H        3.58690223     1.44115466     0.98280247
 H       -3.79520140     2.02788243    -0.54994947
 H       -2.47478199     3.20124801    -0.42035882
 H       -3.20612318     2.52509824     1.03563128
 H       -0.16588664     2.45361004     0.00233831
 H        2.05260399    -0.04860484    -2.13086362
 H        3.50022981     0.73976031    -1.47616810
 H        2.03370672     1.68511248    -1.79076817
          31
    1,1,4,7-Tetramethylindane
 C        0.07846255     1.60372361     0.01130108
 C       -1.25580328     2.02529365     0.00224233
 C        0.31450776     0.21922584     0.03409700
 C       -2.31726948     1.12437628     0.00189779
 C       -2.09172399    -0.25266799     0.00625678
 C       -0.76065896    -0.67938613     0.02620971
 C       -3.23327255    -1.23887085    -0.01127337
 C        1.64714129    -0.54421834     0.00366784
 C       -0.27260063    -2.11039703     0.01494162
 C        1.20284840    -1.97270333     0.43478460
 H       -0.36947132    -2.54469948    -0.99044821
 H       -0.84056047    -2.76450199     0.68525113
 H        1.27350187    -2.05069267     1.52575095
 H        1.84937784    -2.74763326     0.01104172
 C        2.72900301    -0.02246651     0.96407770
 C        2.20185357    -0.57356733    -1.43866719
 H       -3.33719044     1.49953604    -0.00636606
 H       -4.19852308    -0.72548576    -0.02807755
 H       -3.21736344    -1.89221386     0.86963479
 H       -3.18755597    -1.89452480    -0.88925567
 H        2.32384917     0.13490784     1.96914358
 H        3.17398772     0.91587361     0.62467095
 H        3.53951679    -0.75675375     1.04176930
 C        1.17304876     2.64774104     0.00185160
 H        1.48680125    -1.03016431    -2.13045295
 H        3.13244568    -1.15159196    -1.48116418
 H        2.41834800     0.43446862    -1.80595253
 H       -1.46713589     3.09133896    -0.00785228
 H        0.75162112     3.63811024    -0.19161855
 H        1.92635823     2.45404852    -0.76835259
 H        1.70106625     2.69806101     0.96041916
          20
  Acenaphthylene
 C        1.16031756    -0.94439259    -0.00004129
 C        2.38646744    -0.31507284     0.00010115
 C        0.00000352    -0.13410681    -0.00013682
 C        2.42521168     1.10820490     0.00007142
 C        1.28101854     1.88334632    -0.00004099
 C        0.00001748     1.26037741    -0.00010830
 H        3.39429120     1.59776852     0.00013446
 H        3.31852205    -0.87295769     0.00025476
 H        1.35792125     2.96680489    -0.00006909
 C       -1.16033935    -0.94435119    -0.00005885
 C       -1.28095799     1.88336867    -0.00001253
 C       -2.38647909    -0.31501134     0.00007152
 C       -2.42517795     1.10826168     0.00009356
 H       -3.31852549    -0.87290637     0.00017949
 H       -1.35788757     2.96682638     0.00000191
 H       -3.39422709     1.59788682     0.00023154
 C        0.68073123    -2.33569465     0.00000401
 C       -0.68080897    -2.33567173    -0.00001083
 H        1.31750425    -3.21105565     0.00005497
 H       -1.31764751    -3.21098826     0.00002105
          26
       9,10-Dihydroanthracene
 C       -1.25548662    -0.70101324    -0.26987387
 C       -1.25548511     0.70101072    -0.26987668
 C        0.00000047    -1.42726240    -0.70589023
 C       -2.40422749    -1.38782515     0.12423881
 C        0.00000021     1.42725148    -0.70591188
 C       -2.40422212     1.38782706     0.12424003
 C        1.25547431    -0.70101201    -0.26983704
 C       -3.55081727    -0.69650604     0.50861038
 C        1.25547255     0.70101190    -0.26983784
 C       -3.55081397     0.69651216     0.50861289
 C        2.40422582    -1.38782061     0.12424557
 C        2.40421963     1.38782361     0.12425282
 C        3.55082714    -0.69650694     0.50859090
 C        3.55082299     0.69651260     0.50859714
 H        0.00000590    -1.51126264    -1.80517720
 H        0.00002703    -2.45469558    -0.32799400
 H       -2.39855834    -2.47455569     0.13293443
 H        0.00002124     2.45469705    -0.32805134
 H        0.00000585     1.51120316    -1.80520228
 H       -2.39854865     2.47455746     0.13293673
 H       -4.43706697    -1.24361512     0.81414356
 H       -4.43706051     1.24362400     0.81415018
 H        2.39857083    -2.47455148     0.13291909
 H        2.39856106     2.47455421     0.13293288
 H        4.43708160    -1.24362017     0.81410335
 H        4.43707386     1.24362760     0.81411678
          32
      5,12-Dihydronaphthacene
 C       -0.02660031    -0.71261454    -0.56202456
 C       -0.02652320     0.71210568    -0.56220924
 C        1.27746337     1.41786595    -0.87137922
 C       -1.18654629     1.39464275    -0.28453577
 C       -1.18685733    -1.39489861    -0.28468822
 C        1.27745972    -1.41859966    -0.87039286
 C        2.46009723     0.70118100    -0.25331519
 C       -2.39952590     0.71502544    -0.00532465
 C       -2.39972850    -0.71498702    -0.00562420
 C        2.46005452    -0.70139589    -0.25281678
 C        3.53722829     1.38894963     0.30477736
 C       -3.60860329     1.40008628     0.27950067
 C       -3.60907300    -1.39975897     0.27872624
 C        3.53716966    -1.38874770     0.30582064
 C        4.61466097     0.69671324     0.85397270
 C       -4.76453911     0.70756018     0.54911351
 C       -4.76477916    -0.70697561     0.54867052
 C        4.61461573    -0.69612520     0.85450975
 H        1.41346413     1.44941204    -1.96506023
 H        1.23896992     2.46039551    -0.54117511
 H       -1.18575447     2.48215180    -0.27337402
 H       -1.18646316    -2.48242097    -0.27358775
 H        1.23896727    -2.46084130    -0.53923379
 H        1.41346473    -1.45113476    -1.96403328
 H        3.53070039     2.47561915     0.31175187
 H       -3.60442905     2.48659155     0.27975717
 H       -3.60535852    -2.48626569     0.27839928
 H        3.53067632    -2.47541937     0.31365355
 H        5.44661340     1.24359666     1.28624033
 H       -5.68335519     1.24382331     0.76449827
 H       -5.68377318    -1.24307890     0.76370117
 H        5.44650758    -1.24274978     1.28721799
          34
 9,10-Dihydro-9,10[1',2']benzenoanthracene 
 C        2.55851323     0.48559584     1.40178567
 C        3.74543899     0.71069939     0.69579087
 C        1.38262327     0.26239886     0.70179908
 C        3.74548163     0.71053751    -0.69569753
 C        2.55859943     0.48530779    -1.40172608
 C        1.38265487     0.26227861    -0.70177202
 H        2.55894152     0.48536828    -2.48801395
 C        0.00006567     0.00006059     1.29690593
 C        0.00005964    -0.00001524    -1.29683841
 C       -0.91852615     1.06621192     0.70183226
 C       -0.91845807     1.06620012    -0.70176717
 H        2.55878600     0.48585070     2.48807213
 C       -1.69981995     1.97297865     1.40170603
 C       -1.69960713     1.97295999    -1.40181191
 C       -2.48829057     2.88821146     0.69560249
 C       -2.48817403     2.88823990    -0.69588242
 H       -1.70026233     1.97332457     2.48800300
 H       -3.10198305     3.60050156     1.23791349
 H       -1.69973418     1.97319622    -2.48810001
 H       -3.10176335     3.60055497    -1.23827166
 H        4.66912143     0.88601642     1.23814577
 H        4.66920317     0.88573310    -1.23802418
 C       -0.46405732    -1.32852964    -0.70174257
 H        0.00019702    -0.00012046    -2.38857503
 C       -0.46411555    -1.32850162     0.70183030
 H        0.00020758    -0.00009444     2.38862375
 C       -0.85901004    -2.45839134     1.40177826
 C       -1.25741502    -3.59886516     0.69573432
 C       -1.25723963    -3.59891809    -0.69575753
 C       -0.85871975    -2.45846109    -1.40174953
 H       -0.85925189    -2.45864088     2.48806387
 H       -1.56758723    -4.48642148     1.23805105
 H       -1.56724262    -4.48652609    -1.23809122
 H       -0.85867398    -2.45872373    -2.48803566
          32
 1,2,3,4,5,6,7,8-Octahydroanthracene
 C       -1.22551398     0.70197514     0.00287969
 C       -2.51855151     1.49682499     0.04527370
 C       -3.74658661     0.67435672    -0.36371580
 C       -3.74658746    -0.67425377     0.36369631
 C       -2.51869264    -1.49672763    -0.04570555
 C       -1.22553918    -0.70209574    -0.00273330
 C       -0.00000310    -1.36927751     0.00025250
 C        1.22553064    -0.70209493     0.00309300
 C        2.51864854    -1.49679952     0.04553052
 C        3.74649202    -0.67425133    -0.36398445
 C        3.74671156     0.67435511     0.36339390
 C        2.51856512     1.49679262    -0.04532355
 C        1.22552901     0.70196537    -0.00260996
 C        0.00000175     1.36914090     0.00015070
 H       -2.42447232     2.38725560    -0.58753043
 H       -2.67009850     1.87322978     1.06789725
 H       -3.73276800     0.50012346    -1.44804955
 H       -4.66145339     1.23624031    -0.14575989
 H       -4.66153516    -1.23603814     0.14584999
 H       -3.73246294    -0.50007969     1.44802400
 H       -2.67027466    -1.87243526    -1.06858700
 H       -2.42487960    -2.38759231     0.58653411
 H       -0.00002508    -2.45834650     0.00024725
 H        2.42464233    -2.38743439    -0.58699919
 H        2.67048292    -1.87290941     1.06821493
 H        3.73214356    -0.50003486    -1.44830787
 H        4.66148712    -1.23604492    -0.14635646
 H        4.66152210     1.23619456     0.14511023
 H        3.73315913     0.50021719     1.44773663
 H        2.66978752     1.87324409    -1.06798334
 H        2.42464528     2.38726656     0.58746426
 H        0.00005045     2.45821050     0.00014094
          32
           2,2-Metacyclophane
 C       -0.53104085    -2.44783174     0.58640901
 C        0.53055971    -2.44786291    -0.58655572
 C        1.41557152    -1.22352726    -0.53326830
 C       -1.41610416    -1.22346455     0.53310805
 C       -0.90009078    -0.00009304     0.97506249
 C       -2.62171062    -1.20970554    -0.17501712
 C       -1.41557096     1.22352729     0.53326748
 C        0.90009215     0.00009319    -0.97506417
 C        1.41610470     1.22346455    -0.53310858
 C        2.62102460    -1.21018558     0.17508141
 C        0.53104131     2.44783157    -0.58641044
 C       -0.53055944     2.44786316     0.58655407
 C        2.62170977     1.20970544     0.17501895
 C       -2.62102536     1.21018549    -0.17507993
 C       -3.24507541     0.00041974    -0.48056671
 C        3.24507403    -0.00041981     0.48056956
 H        0.01361957    -2.49100737     1.53620553
 H       -1.12403480    -3.36534335     0.50403754
 H       -0.01403558    -2.49160816    -1.53639327
 H        1.12359870    -3.36529211    -0.50377538
 H        0.01717396    -0.00057151     1.55505863
 H       -3.05769517    -2.14468896    -0.51683445
 H       -0.01717170     0.00057165    -1.55506176
 H        3.05659436    -2.14535543     0.51696703
 H        1.12403503     3.36534335    -0.50403936
 H       -0.01361892     2.49100656    -1.53620708
 H       -1.12359876     3.36529206     0.50377293
 H        0.01403566     2.49160943     1.53639167
 H        3.05769358     2.14468878     0.51683732
 H       -3.05659588     2.14535527    -0.51696467
 H       -4.19118333     0.00073820    -1.01343650
 H        4.19118094    -0.00073835     1.01344112
          32
           2,2-Paracyclophane
 C       -0.69610898    -1.57078898     1.19361254
 C       -1.41017951    -1.40878173     0.00087412
 C        0.69614772    -1.57080454     1.19369636
 C       -0.69606638    -1.57451832    -1.19128322
 C       -2.79765306    -0.80717605    -0.00002892
 C        0.69628132    -1.57440256    -1.19117601
 C        1.41029009    -1.40874618     0.00103581
 C        2.79772922    -0.80703744     0.00027092
 C       -0.69628595     1.57081259    -1.19362335
 C       -1.41029047     1.40874894    -0.00088305
 C       -0.69614285     1.57439706     1.19124864
 C       -2.79772919     0.80703540     0.00007870
 C        0.69597077     1.57077926    -1.19368602
 C        1.41017921     1.40877919    -0.00102727
 C        0.69620483     1.57452529     1.19121019
 C        2.79765327     0.80717829    -0.00031972
 H       -1.22649184    -1.55090689     2.14225684
 H        1.22638503    -1.55105420     2.14243254
 H       -1.22615433    -1.55735893    -2.14014201
 H       -3.35605408    -1.14202603    -0.87983538
 H       -3.35750242    -1.14209085     0.87884899
 H        1.22656557    -1.55718187    -2.13993525
 H        3.35727953    -1.14141270     0.87952454
 H        3.35650125    -1.14211999    -0.87922085
 H       -1.22662519     1.55106736    -2.14230278
 H       -1.22632434     1.55716958     2.14006492
 H       -3.35615912     1.14175396     0.87992533
 H       -3.35762348     1.14177279    -0.87881982
 H        1.22625184     1.55088872    -2.14238677
 H        1.22639508     1.55737382     2.14001225
 H        3.35716016     1.14173095    -0.87955186
 H        3.35639571     1.14239157     0.87913252
          32
       2,2-Metaparacyclophane
 C       -0.69899422     2.23274961    -0.55070057
 C       -1.40414583     1.47600244     0.39176026
 C        0.69658870     2.23332037    -0.55088846
 C       -0.69558830     1.01443230     1.50583989
 C       -2.72819192     0.83368284     0.05095099
 C        0.69460643     1.01503585     1.50564227
 C        1.40254657     1.47722956     0.39142441
 C        2.72736993     0.83655660     0.05072404
 C        2.48432808    -0.39273013    -0.92182982
 C       -2.48344842    -0.39447740    -0.92232575
 C       -1.21040524    -2.20961684     0.35460847
 C       -1.22560660    -1.18253417    -0.59462203
 C        0.00108078    -2.74649772     0.79065373
 C        0.00058876    -0.76917549    -1.12611848
 C        1.22694726    -1.18163099    -0.59429535
 C        1.21225212    -2.20854630     0.35509923
 H       -1.23049305     2.69006808    -1.38190978
 H        1.22750909     2.69106942    -1.38222399
 H       -1.22636111     0.50199411     2.30303928
 H       -3.21395744     0.47144473     0.96315659
 H       -3.42432574     1.52348885    -0.43951646
 H        1.22620258     0.50322893     2.30271287
 H        3.42244392     1.52713382    -0.44015529
 H        3.21359542     0.47560018     0.96317922
 H        2.40362197    -0.00215116    -1.94198125
 H        3.37225129    -1.03413717    -0.89252135
 H       -3.37087181    -1.03667302    -0.89426784
 H       -2.40247661    -0.00286629    -1.94202934
 H       -2.14503015    -2.57629458     0.77097245
 H        0.00130197    -3.55701265     1.51345803
 H        0.00044941    -0.00290272    -1.89221368
 H        2.14699619    -2.57444558     0.77189877
          38
           3,3-Paracyclophane
 C        0.59372847     1.69314817     1.25007751
 C        1.41273182     1.61298774     0.12086276
 C       -0.79301588     1.70275621     1.13463121
 C        0.79489894     1.71206316    -1.12926133
 C        2.89719760     1.33035519     0.24207729
 C       -0.59184268     1.70377967    -1.24479014
 C       -1.41093798     1.61433160    -0.11625538
 C       -2.89547182     1.33275897    -0.23961188
 C        0.79301513    -1.70275084    -1.13463225
 C        1.41093790    -1.61433101     0.11625399
 C        0.59184360    -1.70378408     1.24478892
 C        2.89547182    -1.33275932     0.23961072
 C       -0.59372921    -1.69314353    -1.25007795
 C       -1.41273207    -1.61298823    -0.12086229
 C       -0.79489819    -1.71206836     1.12926131
 C       -2.89719815    -1.33035577    -0.24207447
 C       -3.36616992     0.00092030     0.40360584
 C        3.36617067    -0.00091968    -0.40360439
 H        1.04598570     1.67756831     2.23834836
 H       -1.39975114     1.69967941     2.03647327
 H        1.40169683     1.71667968    -2.03109276
 H        3.47185763     2.13595232    -0.23475142
 H        3.18198620     1.33788272     1.30130240
 H       -1.04418982     1.69686018    -2.23311265
 H       -3.47029952     2.13816946     0.23737766
 H       -3.17881307     1.34182123    -1.29922766
 H        1.39974964    -1.69966953    -2.03647462
 H        1.04419136    -1.69686935     2.23311118
 H        3.17881339    -1.34182389     1.29922633
 H        3.47029889    -2.13816902    -0.23738071
 H       -1.04598720    -1.67755965    -2.23834842
 H       -1.40169570    -1.71668952     2.03109313
 H       -3.18198908    -1.33788535    -1.30129900
 H       -3.47185724    -2.13595190     0.23475711
 H       -3.08236227    -0.00040886     1.46272251
 H       -4.46332417     0.00168076     0.38704116
 H        4.46332487    -0.00168005    -0.38703834
 H        3.08236431     0.00041088    -1.46272137
          47
           1,8-Paracyclophane
 C        0.87990539     2.05699335    -1.29256077
 C        1.95842361     1.18622441    -1.40049767
 C        0.52411623     2.61093418    -0.05990194
 C        2.73350189     0.84906442    -0.28683462
 C        2.45250878     1.50458163     0.91737158
 C        3.77786677    -0.24382185    -0.37962058
 C        1.36262691     2.36527341     1.03042593
 C       -0.84976026     3.24633320     0.12242089
 C       -2.58217243     0.07367354     1.29558265
 C       -1.99740202     1.33460867     1.33287497
 C       -1.83528903     2.08698603     0.16424058
 C       -3.01201815    -0.48534148     0.08539129
 C       -2.97599172     0.32570672    -1.05083947
 C       -3.35738285    -1.95417900    -0.02029100
 C       -2.40442277     1.59551357    -1.01174951
 C        3.58949849    -1.38075881     0.65493327
 C        2.18461240    -2.00235493     0.75193425
 C        1.71776780    -2.83283932    -0.45432160
 C        0.32066411    -3.45263527    -0.23486922
 C       -0.84487145    -2.47224482    -0.46691079
 C       -2.13611692    -2.86846598     0.26675139
 H        0.26329181     2.25004562    -2.16548597
 H        2.17754810     0.72469468    -2.35976859
 H        3.06056957     1.30339326     1.79512708
 H        3.75920786    -0.65774755    -1.39387704
 H        4.78481172     0.17246689    -0.24114118
 H        1.13210293     2.81054757     1.99475050
 H       -0.88165742     3.82954133     1.04843823
 H       -1.08511249     3.92113613    -0.70755029
 H       -2.64492367    -0.51148407     2.20941993
 H       -1.59787505     1.71078697     2.27085670
 H       -3.34770612    -0.06369057    -1.99492795
 H       -4.16291895    -2.22214285     0.67529061
 H       -3.73409059    -2.15938245    -1.02909572
 H       -2.33654066     2.17862942    -1.92622322
 H        4.32596049    -2.16574657     0.43738895
 H        3.85268228    -0.99327381     1.64707426
 H        2.17235733    -2.65690803     1.63401986
 H        1.45733554    -1.20863162     0.95777703
 H        1.70528696    -2.21712592    -1.36342974
 H        2.44735887    -3.63330084    -0.63558216
 H        0.19372871    -4.32398620    -0.88926650
 H        0.27240074    -3.84180437     0.79208491
 H       -0.55121312    -1.46976960    -0.13914186
 H       -1.03727504    -2.38683054    -1.54518802
 H       -2.41060052    -3.90183696     0.01676202
 H       -1.93355634    -2.86272244     1.34593236
          56
           6,6-Paracyclophane
 C        0.26623526     2.95597417     1.18077855
 C        1.06230585     3.22774163     0.06860110
 C       -1.06956091     2.56610979     1.04317714
 C        0.45899062     3.14146459    -1.19406584
 C       -1.65216030     2.42857820    -0.21659122
 C       -0.86287339     2.74776314    -1.33141650
 H        0.69634648     3.03441560     2.17588744
 H       -1.64779636     2.35546044     1.93679467
 H        1.04361145     3.36732268    -2.08232778
 H       -1.29521003     2.66560694    -2.32580106
 C       -0.22040766    -3.15715660     1.02243744
 C        1.16757204    -3.10468404     1.06732122
 C       -0.91438391    -2.99392358    -0.18158789
 C        1.92258236    -2.88081697    -0.08960084
 C       -0.16067766    -2.81571005    -1.34517418
 C        1.23209391    -2.75827940    -1.29887348
 H       -0.77958898    -3.31825791     1.94050391
 H        1.67594987    -3.22917839     2.02018913
 H       -0.66716063    -2.70504129    -2.30058895
 H        1.79130934    -2.60762931    -2.21857574
 C        2.53831697     3.54553212     0.18040689
 C        3.42610621    -2.73051683     0.00801705
 C        3.42159578     2.39327356    -0.35366803
 H        2.79814405     3.75985896     1.22399212
 H        2.76177222     4.45481154    -0.39178961
 C        3.83769901    -1.39148052     0.66525502
 H        3.87838883    -2.80800512    -0.98800065
 H        3.83563369    -3.55590372     0.60340615
 C        3.42681599     1.14157284     0.54284165
 H        4.44816858     2.75467131    -0.49040050
 H        3.05974280     2.12250146    -1.35336997
 C        3.62921742    -0.16467675    -0.23762097
 H        4.88907392    -1.44528681     0.97400477
 H        3.25506928    -1.26974401     1.58711213
 H        2.47142674     1.06829025     1.07724899
 H        4.20069396     1.24661069     1.31517383
 H        2.74529603    -0.31858907    -0.86942571
 H        4.48158294    -0.06871753    -0.92413836
 C       -3.06287227     1.92186240    -0.45833932
 C       -3.81875588     1.28242857     0.72396978
 H       -3.00071048     1.19077205    -1.27274747
 H       -3.67653976     2.73877375    -0.86376880
 C       -4.83741242     0.21234686     0.26288942
 H       -4.32859394     2.06555980     1.29572094
 H       -3.11125403     0.81856955     1.42046243
 C       -4.30448299    -1.23407664     0.33251514
 H       -5.16344347     0.44007019    -0.76062696
 H       -5.74032251     0.26505775     0.88217888
 C       -2.93723895    -1.46773780    -0.32448746
 H       -4.22233147    -1.52073201     1.39064902
 H       -5.04958946    -1.91163190    -0.10532804
 C       -2.42581793    -2.92466747    -0.18532946
 H       -2.79970049    -3.34613885     0.75540828
 H       -2.84476424    -3.54205198    -0.98918811
 H       -2.19878087    -0.80327382     0.13575436
 H       -2.96961246    -1.19473391    -1.38692388
          29
       2-Methyladamantane
 C       -1.38650460     0.64323436    -0.00822231
 C       -0.54542735     0.28836394    -1.26050906
 C       -0.54551104     0.31991274     1.25273961
 C       -2.77971428     0.00149222     0.00004027
 H       -1.54299415     1.73192196    -0.02185079
 C       -0.12903770    -1.19778166    -1.24271602
 C        0.72574580     1.16291954    -1.27394015
 C       -0.12899774    -1.16619372     1.27233593
 H       -1.13851922     0.54560728     2.14822008
 C        0.72534524     1.19494600     1.24421197
 C        0.70965615    -1.48803688     0.01867280
 H       -1.00978186    -1.81726655     1.31554709
 H        0.45493512    -1.37212097     2.17866947
 H        0.45471341    -1.42650566    -2.14371081
 H       -1.00982389    -1.84980826    -1.26962389
 H        0.99995645    -2.54549541     0.03185490
 C        1.97372195    -0.60523499     0.00786336
 C        1.56480076     0.88145989    -0.01095491
 H        1.31793742     1.00672679     2.14888095
 H        0.45028711     2.25740739     1.25916256
 H        2.58914693    -0.83836505    -0.87070102
 H        2.58847574    -0.81617010     0.89249645
 H        2.46296438     1.51066623    -0.01883991
 H        0.45139317     2.22482331    -1.31624445
 H        1.31877054     0.95143595    -2.17318766
 H       -1.13832352     0.49129749    -2.16150948
 H       -3.34860400     0.32201923     0.88001192
 H       -2.74416195    -1.09171063     0.01518536
 H       -3.34813625     0.29783038    -0.88866341
          32
        1-Ethyladamantane
 C       -0.53293962    -0.51376579    -1.25600461
 C       -0.91907032     0.30401621     0.00003914
 C        0.97593873    -0.83225809    -1.25871537
 C       -0.53308456    -0.51414519     1.25570356
 C       -0.08012649     1.60589012     0.00018801
 C        1.32754466    -1.64944273     0.00015230
 C        1.78194006     0.48098812    -1.25857613
 C        0.97596352    -0.83209672     1.25892430
 H        0.77583292    -2.59836686     0.00025456
 H        2.39564040    -1.90202356     0.00006824
 H       -0.80136807     0.05014327     2.15940839
 H       -1.10255433    -1.45086307     1.28756365
 H        1.22107546    -1.41411737     2.15556395
 C        1.78192076     0.48108791     1.25841024
 C        1.42878585     1.29724774    -0.00015339
 H        2.85769319     0.26420826    -1.27992276
 H        1.55570917     1.06271994    -2.16145514
 H        1.55610720     1.06313107     2.16120649
 H        2.85771420     0.26438853     1.27976347
 H        1.99282261     2.23782751    -0.00021985
 H       -0.34051716     2.20881145    -0.88033880
 H       -0.33936283     2.20849335     0.88127879
 H        1.22121012    -1.41451025    -2.15516875
 C       -2.41494627     0.68330540     0.00025282
 H       -0.80021536     0.05116159    -2.15961108
 H       -1.10318901    -1.45001994    -1.28879907
 C       -3.42599270    -0.47085172    -0.00021546
 H       -2.60513055     1.31773209     0.87717179
 H       -2.60522168     1.31876583    -0.87586501
 H       -3.32293076    -1.10791724     0.88367811
 H       -4.44791733    -0.07803575    -0.00032312
 H       -3.32248570    -1.10750493    -0.88431810
          35
       1,3,5-Trimethyladamantane
 C        1.28396570    -0.66575906     0.76604957
 C        1.24324179     0.79505016     0.26590494
 C        0.06676335    -1.47430344     0.26550476
 C        1.22301307     0.78200088    -1.27865094
 C       -0.06585208     1.44492878     0.76571453
 C        0.06627604    -1.44935625    -1.27918499
 C       -1.21901414    -0.77956286     0.76554836
 C        0.00040925     0.00041703    -1.79242276
 H        0.97120601    -1.94337646    -1.65741794
 H       -0.78939770    -2.02383942    -1.65840311
 H        1.19942562     1.81273485    -1.65691726
 H        2.14832881     0.32741765    -1.65705313
 C       -1.28818376     0.66793202    -1.27925878
 C       -1.31052235     0.67901688     0.26546266
 H       -1.35789730     1.69651850    -1.65767004
 H       -2.16828817     0.13150085    -1.65837172
 C       -2.59108429     1.34287101     0.78152714
 H       -0.06677747     1.47397915     1.86437382
 H       -0.11344201     2.48876685     0.42536255
 C        0.13232405    -2.91533399     0.78131738
 C        2.45844347     1.57210903     0.78200999
 H        1.30958497    -0.67880631     1.86471593
 H        2.21169478    -1.14687947     0.42611496
 H        3.39425868     1.11980451     0.43340025
 H        2.44037568     2.61153585     0.43399322
 H        2.48343970     1.58755521     1.87795003
 H       -2.09921481    -1.34263418     0.42517619
 H       -1.24336015    -0.79514280     1.86418802
 H        1.04193118    -3.41897919     0.43378002
 H        0.13282360    -2.94431074     1.87722578
 H       -0.72684273    -3.50003879     0.43237544
 H       -3.48225097     0.80737224     0.43385112
 H       -2.61616938     1.35663255     1.87744949
 H       -2.66756225     2.37946002     0.43299842
 H        0.00075249     0.00060793    -2.88914271
          38
   1,3,5,7-Tetramethyladamantane
 C       -0.50820093    -1.41872219     0.93034592
 C       -0.98631721     0.02175990     1.21181299
 C        0.46864494    -1.46724811    -0.26392509
 C       -1.67805714     0.56348881    -0.05728249
 C        0.25013149     0.89795169     1.50574858
 C       -0.25032384    -0.89789696    -1.50567857
 C        1.67834369    -0.56369003     0.05723434
 C       -0.72324357     0.55255656    -1.27020351
 H       -1.11224488    -1.53160935    -1.75670896
 H        0.42509390    -0.93077297    -2.37183880
 H       -2.03428342     1.58708598     0.12417507
 H       -2.56708482    -0.04236947    -0.28124285
 C       -1.43272980     1.09436882    -2.51560581
 C        0.50842464     1.41867068    -0.93033434
 C        1.24147180     0.89294049     0.32240231
 H        0.19519837     2.45911344    -0.76621407
 H        1.19893170     1.43104914    -1.78510647
 C        2.45848084     1.76868130     0.63872332
 H        0.75364143     0.53409785     2.41221451
 H       -0.06834749     1.92833475     1.71663493
 C        0.92767389    -2.90610339    -0.52303980
 C       -1.95389231     0.04323562     2.39986091
 H       -0.01921768    -1.82747976     1.82555263
 H       -1.37475521    -2.06266072     0.72533755
 H       -2.83693184    -0.57556433     2.20207324
 H       -2.30045143     1.06188939     2.60967803
 H       -1.47465600    -0.34000055     3.30831916
 H       -2.31003369     0.48697431    -2.76689232
 H       -0.76472222     1.09154894    -3.38482137
 H       -1.77344045     2.12464685    -2.36000724
 H        2.39135374    -0.58962482    -0.77851754
 H        2.21018986    -0.95597171     0.93517830
 H        0.07648446    -3.55790656    -0.75193443
 H        1.44039382    -3.32168677     0.35226014
 H        1.62170625    -2.95366471    -1.37027090
 H        3.17058759     1.77277019    -0.19472651
 H        2.98699907     1.40534012     1.52776995
 H        2.16074898     2.80654208     0.82838841
          50
         1,1'-Bi(adamantane) 
 C        1.37050565    -0.94143107    -1.09689845
 C        0.79485152     0.00000898     0.00009692
 C        2.91326934    -0.94222088    -1.09827240
 C        1.37048173     1.42091711    -0.26624027
 C        1.37078775    -0.48002380     1.36361208
 C        3.43057586     0.48154406    -1.36961464
 C        3.43129192    -1.42653717     0.26757211
 C        2.91324341     1.42236926    -0.26695395
 C        3.43088946     0.94540132     1.10161827
 C        2.91352739    -0.47993384     1.36498710
 H        3.08793840     1.62421443     1.89309537
 H        4.52826219     0.96155285     1.12016291
 H        1.01854488    -1.49239879     1.58945435
 H        1.01729642     0.16599261     2.17457146
 H        1.01739008    -1.96661893    -0.94107041
 H        1.01715781    -0.63258071    -2.08675475
 H        3.26515235    -0.82449827     2.34522197
 H        4.52869923    -1.45008063     0.27186172
 H        3.08928736    -2.45167747     0.46000380
 H        3.26467902    -1.61883063    -1.88690549
 H        4.52795797     0.48979436    -1.39286317
 H        3.08755399     0.82721214    -2.35334192
 H        3.26471253     2.44361180    -0.45864150
 H        1.01731071     1.79957947    -1.23158132
 H        1.01776239     2.12299353     0.49703950
 C       -3.43088931    -0.94538500    -1.10163281
 C       -2.91324353    -1.42237278     0.26693262
 C       -2.91352687     0.47995374    -1.36498054
 H       -4.52826205    -0.96153580    -1.12017762
 H       -3.08793863    -1.62418682    -1.89311977
 C       -3.43057641    -0.48156410     1.36960712
 C       -3.43129183     1.42654088    -0.26755177
 C       -2.91326963     0.94220481     1.09828583
 H       -4.52869916     1.45008349    -0.27184083
 H       -3.08928826     2.45168435    -0.45996826
 H       -3.08755417    -0.82724711     2.35332905
 H       -4.52795851    -0.48981505     1.39285592
 C       -1.37048163    -1.42092083     0.26621764
 H       -3.26471194    -2.44361842     0.45860500
 C       -0.79485131    -0.00000865    -0.00009629
 H       -1.01776568    -2.12298435    -0.49707523
 H       -1.01731002    -1.79959989     1.23155200
 C       -1.37078714     0.48004606    -1.36360395
 H       -3.26515093     0.82453331    -2.34521045
 H       -1.01729319    -0.16595578    -2.17457407
 H       -1.01854905     1.49242635    -1.58942873
 C       -1.37050575     0.94141233     1.09691509
 H       -1.01738626     1.96660239     0.94110970
 H       -1.01716498     0.63253861     2.08676632
 H       -3.26467987     1.61880373     1.88692796
          21
      3a,4,7,7a-tetrahydro-1H-indene
 C        0.83119333     1.38565888    -0.33919709
 C        2.16016800     0.72837126    -0.06684664
 C       -0.28761078     0.76591481     0.52903673
 H        0.56560298     1.25233712    -1.39968867
 H        0.87506464     2.46674387    -0.17068146
 C        2.22325953    -0.60194867    -0.00426329
 C        0.96889870    -1.40797864    -0.22855019
 C       -0.24994144    -0.80224968     0.52340837
 H        1.10597794    -2.45280650     0.06850249
 H        0.74083754    -1.42560209    -1.30477317
 C       -1.71592206     1.16634285     0.05198954
 H       -0.12708856     1.11519503     1.55268035
 C       -1.57766121    -1.18929847    -0.08162612
 H       -0.18977735    -1.16279587     1.55908424
 C       -2.35353285    -0.14083119    -0.34747140
 H       -1.68528111     1.88163643    -0.78126613
 H       -2.28949633     1.65949506     0.84828129
 H       -3.34480319    -0.19309679    -0.78685673
 H       -1.84001201    -2.22529333    -0.27519917
 H        3.04268907     1.34660962     0.07127904
 H        3.15996465    -1.11914827     0.18427991
          21
   5-Ethenylbicyclo[2.2.1]hept-2-ene
 C       -0.07512349     1.23615698    -0.63323775
 C       -1.43215723     0.97514533     0.10118510
 C        0.73661483    -0.08318479    -0.38401577
 H       -0.20794943     1.44423850    -1.69748700
 H        0.43798740     2.09602068    -0.19012724
 C       -0.26790418    -0.90752368     0.52237859
 C       -2.11596586    -0.16287073    -0.64225889
 C       -1.42597127    -1.28040506    -0.38963614
 H       -1.56820528    -2.25897262    -0.83257209
 H       -2.94339532    -0.04042547    -1.33104155
 C       -0.92430530     0.22013757     1.35106243
 H        0.20627428    -1.72537263     1.06619634
 H       -1.73459972    -0.14405868     1.98768099
 H       -0.21731833     0.80010993     1.95393806
 H       -2.02992916     1.87287113     0.26655527
 C        2.06640207     0.14686033     0.27033864
 C        3.23902818    -0.25032051    -0.21793436
 H        0.90225952    -0.62069823    -1.32193626
 H        2.04530728     0.67909172     1.22223187
 H        3.31244058    -0.77925684    -1.16468805
 H        4.17112678    -0.06137575     0.30460548
          21
 3,3-Dimethylbicyclo[3.2.0]hepta-1,4-diene
 C        2.43480779     0.79432585    -0.00004524
 C        2.43478238    -0.79436225    -0.00000331
 C        0.90860850    -0.72497426     0.00001658
 H        2.88458179    -1.25061143    -0.88668989
 H        2.88467996    -1.25065381     0.88661087
 C        0.90862527     0.72498772    -0.00010034
 H        2.88466271     1.25060556     0.88660096
 H        2.88470801     1.25056489    -0.88668852
 C       -0.33962003     1.20948764    -0.00027944
 C       -0.33964704    -1.20945037    -0.00006544
 C       -1.28991278     0.00002373    -0.00006892
 H       -0.69994259     2.23150383    -0.00042297
 H       -0.69994872    -2.23147494    -0.00009570
 C       -2.17810481     0.00012395     1.26494647
 C       -2.17888092    -0.00014480    -1.26449321
 H       -1.56842186    -0.00077413    -2.17196340
 H       -2.82518231    -0.88457813    -1.28464489
 H       -2.82437867     0.88484971    -1.28547741
 H       -1.56697546     0.00026266     2.17195289
 H       -2.82414743     0.88473688     1.28589822
 H       -2.82391119    -0.88463602     1.28602555
          21
   Trispiro[2.0.2(4).0.2(7).0(3)]nonane
 C       -2.07447069    -0.46014243     0.76409009
 C       -2.07417332    -0.46048765    -0.76425596
 C       -0.83223245    -0.18481980     0.00011721
 H       -2.17105803    -1.41589628     1.27145050
 H       -2.56577997     0.36558004     1.27105185
 H       -2.56539873     0.36490112    -1.27182519
 H       -2.17011946    -1.41657201    -1.27109480
 C        0.25595033     0.81288171     0.00012276
 C        0.57591144    -0.62835365     0.00022093
 C        0.63841876     2.02642409     0.76408214
 C        0.63851078     2.02613475    -0.76424941
 H        1.59898572     2.03915405     1.27137867
 H       -0.14123117     2.58790540     1.27112338
 H       -0.14107586     2.58739782    -1.27164331
 H        1.59909299     2.03862628    -1.27152132
 C        1.43594243    -1.56572799    -0.76417265
 C        1.43604506    -1.56597649     0.76416601
 H        0.96731880    -2.40465629     1.27122254
 H        2.31176308    -1.17097128     1.27139089
 H        2.31154355    -1.17049625    -1.27143195
 H        0.96712179    -2.40416928    -1.27154350
          21
   Trispiro[2.0.0.2(5).1(4).1(3)]nonane
 C        2.04681479    -1.24971723     0.27571235
 C        2.56392465    -0.16547546    -0.66870444
 C        1.35941941     0.06094371     0.16589693
 H        3.48584536     0.34156363    -0.39916317
 H        2.43369494    -0.31964879    -1.73613609
 H        1.57508368    -2.12190428    -0.16725478
 H        2.62687901    -1.45966916     1.16967548
 C        0.85714228     1.12060228     1.10259531
 C       -0.00003195     0.56688684     0.00004737
 H        0.62253329     0.83568899     2.12604245
 H        1.24574776     2.13067904     0.99428720
 C       -1.35946782     0.06096199    -0.16598970
 C       -0.85718240     1.12080704    -1.10241905
 H       -1.24587830     2.13083588    -0.99392060
 H       -0.62245159     0.83621040    -2.12592907
 C       -2.56394800    -0.16557850     0.66859485
 C       -2.04670556    -1.24979248    -0.27576410
 H       -2.62673967    -1.46006743    -1.16967673
 H       -1.57468915    -2.12172156     0.16735490
 H       -2.43369891    -0.31971355     1.73603003
 H       -3.48591447     0.34137765     0.39905324
          20
 Tricyclo[5.2.1.0(4,10)]deca-2,5,8-triene
 C       -1.41446985     0.30385811     0.43355886
 C       -1.73800130    -0.92905128    -0.38896940
 C       -0.00003186    -0.00001204     1.02118605
 C       -1.20314169     1.56080696    -0.38901744
 C       -0.75015258    -1.82229751    -0.38909846
 C        0.44409189    -1.37687900     0.43344457
 C        1.67362911    -1.04056927    -0.38899123
 C        0.97034326     1.07302970     0.43351190
 C        0.06439559     1.96956578    -0.38912046
 C        1.95334529     0.26154835    -0.38891539
 H       -2.17680885     0.46762104     1.20813585
 H       -2.67285240    -1.03320839    -0.93126159
 H        0.00001935    -0.00004156     2.11183170
 H       -2.01277080     2.03959475    -0.93136235
 H       -0.75997242    -2.76284322    -0.93145284
 H        0.68340744    -2.11896686     1.20802288
 H        2.23116772    -1.79806814    -0.93141522
 H        1.49322775     1.65145312     1.20808289
 H        0.44169349     2.83112647    -0.93155071
 H        2.77279523     0.72333519    -0.93125578
          20
       (But-1-yn-1-yl)benzene
 C        0.52592332    -0.05712334    -0.09661959
 C        1.30084635    -1.21605740     0.08464924
 C        1.17658553     1.18790518    -0.15123936
 C       -3.54528135    -0.29435716    -0.44481613
 C        2.68292809    -1.12889816     0.20678924
 C        2.55901147     1.26778100    -0.02792080
 C        3.31760045     0.11152864     0.15128946
 C       -4.27808845     0.41653772     0.70942748
 C       -0.89161568    -0.14257702    -0.22253899
 C       -2.09225339    -0.21743160    -0.33250374
 H        0.80441819    -2.17935900     0.12762329
 H        0.58389061     2.08535100    -0.29104433
 H       -3.85158588    -1.34781261    -0.48006893
 H       -3.85964590     0.14364005    -1.40144603
 H        3.26722778    -2.03303819     0.34610140
 H        3.04646253     2.23665783    -0.07212771
 H        4.39660357     0.17671583     0.24709881
 H       -4.00883438    -0.02712328     1.67174735
 H       -4.01439480     1.47717065     0.74161017
 H       -5.36156805     0.33332624     0.58079192
          20
   (2-Methylidenecyclopropyl)benzene
 C        1.82243704     1.39215531     0.30713684
 C        0.49663620     0.97205295     0.25748797
 C        0.17767420    -0.35364084    -0.06271634
 C        2.85598951     0.49933314     0.02706287
 C        2.55011657    -0.81872496    -0.30362579
 C        1.22315602    -1.23948867    -0.34692140
 H        2.04890777     2.42415570     0.55735219
 H       -0.30239359     1.68023338     0.45427001
 H        3.88909200     0.82989972     0.06088376
 H        3.34516183    -1.52284798    -0.52917064
 H        0.99213539    -2.27005743    -0.60223450
 C       -1.23285274    -0.84254545    -0.09274585
 C       -2.39136409     0.06341941    -0.13108927
 C       -2.17264777    -0.64220595     1.12927648
 H       -2.82453563    -1.46813423     1.40391791
 H       -1.76672014    -0.08871201     1.97305879
 H       -1.35458077    -1.79952161    -0.59768439
 C       -3.09620701     0.93552300    -0.82378817
 H       -2.83371847     1.19375441    -1.84547528
 H       -3.96688688     1.42751364    -0.39956804
          20
 Tricyclo[6.2.0.0(3,6)]deca-1,3(6),7-triene
 C        1.15659685    -0.70038215    -0.00003303
 C        0.00000562    -1.47632689    -0.00007591
 C       -1.15658112    -0.70036523    -0.00001990
 C        1.15658116     0.70036515     0.00002261
 C       -0.00000561     1.47632695     0.00007609
 C       -1.15659688     0.70038214     0.00003063
 H       -0.00007463    -2.56221378    -0.00017509
 H        0.00007464     2.56221390     0.00017514
 C       -2.67585485    -0.78978684     0.00009112
 C       -2.67587087     0.78977703    -0.00009295
 H       -3.12635112    -1.24569447     0.88775014
 H       -3.12659556    -1.24599971    -0.88728681
 H       -3.12635722     1.24564760    -0.88777643
 H       -3.12664062     1.24599126     0.88727162
 C        2.67587083    -0.78977701     0.00008175
 C        2.67585487     0.78978684    -0.00008031
 H        3.12663110    -1.24597401    -0.88729636
 H        3.12636664    -1.24566480     0.88775170
 H        3.12658631     1.24598250     0.88731101
 H        3.12636045     1.24571166    -0.88772594
          20
 Tricyclo[3.3.2.0(2,8)deca-3,6,9-triene]
 C        1.55099113     0.00025850     0.00014979
 C        1.07514942    -0.56825677     1.32666598
 C        1.07494032     1.43324038    -0.17102329
 C       -0.21491217    -0.70872254     1.65426750
 C       -0.21513637     1.78701874    -0.21340098
 H        1.83546424     2.20394257    -0.26305025
 H        1.83574489    -0.87397810     2.04001937
 C       -1.37100736    -0.34914100     0.81460494
 H       -0.46077467    -1.12610200     2.62817053
 C       -1.37105254     0.87985840    -0.10523481
 H       -0.46112757     2.83907714    -0.33910178
 C       -1.37081017    -0.53126566    -0.70977587
 H       -2.33281117    -0.54687479     1.27602091
 H       -2.33287626     1.37828817    -0.16487145
 C       -0.21445597    -1.07840053    -1.44089407
 H       -2.33251329    -0.83223432    -1.11178275
 C        1.07553123    -0.86457295    -1.15535473
 H       -0.46014102    -1.71335052    -2.28919214
 H        1.83628525    -1.32951000    -1.77658629
 H        2.64369292     0.00054445     0.00032056
          20
 3,4-Dimethylidenebicyclo[4.2.0]octa-1,5-diene
 C        1.09885101    -0.71830076     0.09042564
 C        1.09885725     0.71830364    -0.09043723
 C       -0.02023605     1.45424787    -0.14694128
 C        2.62014445     0.78289570    -0.10912232
 C       -0.02023650    -1.45423916     0.14696343
 C        2.62014262    -0.78288919     0.10911453
 C       -1.30145284    -0.75314878    -0.01217463
 C       -1.30146014     0.75316069     0.01220382
 C       -2.42448352    -1.46799203    -0.23227641
 C       -2.42452938     1.46796735     0.23225508
 H       -0.03345416     2.53639061    -0.24033164
 H        3.07789001     1.36080817     0.69927516
 H        3.06021278     1.10931896    -1.05625398
 H       -0.03347694    -2.53639248     0.24028342
 H        3.07790048    -1.36083628    -0.69924854
 H        3.06017914    -1.10929076     1.05626741
 H       -3.37768072    -1.00408138    -0.45481901
 H       -2.40299871    -2.55245548    -0.21123776
 H       -2.40306921     2.55242461     0.21117462
 H       -3.37773744     1.00405052     0.45476362
          20
 2,7-Dimethylocta-1,7-dien-3,5-diyne
 C       -3.31049296     0.09408549    -0.00000804
 C        3.31049149    -0.09409642     0.00003973
 C       -3.97729294    -1.26557885    -0.00030208
 C        3.97731838     1.26555574    -0.00033294
 C       -4.00694571     1.24236872     0.00032954
 C        4.00692996    -1.24238990     0.00028412
 C       -1.89053504     0.09646740    -0.00002775
 C        1.89052889    -0.09645928     0.00007888
 C       -0.67589261     0.02492738    -0.00007063
 C        0.67588542    -0.02486999     0.00006989
 H       -5.06545004    -1.16505422    -0.00081909
 H       -3.67776433    -1.84410655    -0.88061233
 H       -3.67859248    -1.84405565     0.88033859
 H        3.67763346     1.84460560     0.87958757
 H        3.67879850     1.84352393    -0.88136037
 H        5.06547592     1.16501178     0.00043111
 H       -5.09172883     1.23673957     0.00036476
 H       -3.51220316     2.20634421     0.00058764
 H        5.09171761    -1.23677156     0.00025657
 H        3.51217439    -2.20635970     0.00050257
          20
 (4-Cyclopropylbuta-1,3-diyn-1,yl)cyclopropane
 C       -1.87601661     0.31944850     0.24561680
 C       -0.67258036     0.32476150     0.09061565
 C       -3.29099904     0.32578050     0.44063097
 C        0.67258036     0.32476150    -0.09061565
 C        1.87601661     0.31944850    -0.24561680
 C        3.29099904     0.32578050    -0.44063097
 C        4.22989714     0.10451650     0.73940385
 C        4.09169390    -0.96356250    -0.30092650
 C       -4.09169390    -0.96356250     0.30092650
 C       -4.22989714     0.10451650    -0.73940385
 H       -3.64762173     1.01801250     1.19858509
 H        3.64762173     1.01801250    -1.19858509
 H        5.13805604     0.69612450     0.76149502
 H        3.77037959    -0.06124650     1.70620766
 H        4.90369338    -1.11548250    -1.00295181
 H        3.53791021    -1.85839850    -0.04411033
 H       -4.90369338    -1.11548250     1.00295181
 H       -3.53791021    -1.85839850     0.04411033
 H       -3.77037959    -0.06124650    -1.70620766
 H       -5.13805604     0.69612450    -0.76149502
          24
  1,2,4,5-Tetramethylbenzene
 C       -1.22590302    -0.70259303    -0.00003200
 C       -2.51834156    -1.48237156     0.00001854
 C       -1.22588259     0.70258021    -0.00001509
 C       -0.00001189    -1.36985769    -0.00003623
 C       -2.51828716     1.48241215    -0.00001446
 C        0.00001179     1.36985735     0.00002933
 C        1.22588250    -0.70258043     0.00001190
 C        1.22590292     0.70259295     0.00002730
 C        2.51828744    -1.48241162     0.00002296
 C        2.51834146     1.48237144    -0.00001609
 H       -3.13406120    -1.24952795    -0.87750563
 H       -3.13161391    -1.25363833     0.88036653
 H       -2.32859857    -2.55894971    -0.00269213
 H        0.00000496    -2.45771742    -0.00005170
 H       -2.32845469     2.55896987    -0.00256594
 H       -3.13163786     1.25365929     0.88024701
 H       -3.13396309     1.24972992    -0.87762437
 H       -0.00000505     2.45771726     0.00004281
 H        3.13166584    -1.25362836    -0.88021114
 H        2.32845583    -2.55896953     0.00253181
 H        3.13393585    -1.24975844     0.87766028
 H        3.13403172     1.24956618     0.87753923
 H        2.32859817     2.55894956     0.00264239
 H        3.13164336     1.25360042    -0.88033349
          24
    Tricyclo[5.2.1.0(4,10)]dec-2-ene
 C       -1.64532662     1.32038012     0.20059052
 C       -1.45182762     0.00173031    -0.59377193
 C       -1.64878492    -1.31732722     0.19888607
 C       -0.25993181    -1.71774476     0.73081353
 H       -2.39715881    -1.22592964     0.99366876
 H       -2.01101501    -2.09261419    -0.48725400
 C       -0.25496442     1.71945500     0.72984664
 H       -2.00852065     2.09653793    -0.48398128
 H       -2.39164332     1.22877114     0.99726008
 C        0.73715575     1.23374981    -0.36519145
 H       -0.17287667     2.79229736     0.93034189
 H       -0.04155964     1.20181049     1.67145021
 C        0.04439893    -0.00019249    -1.01717285
 H       -2.12184060     0.00304337    -1.45826698
 C        0.73383343    -1.23555054    -0.36418610
 H        0.18451989    -0.00086231    -2.10071816
 H       -0.04724251    -1.19809168     1.67148644
 H       -0.17967601    -2.79027235     0.93366370
 C        2.03061483     0.66482472     0.17177384
 H        0.90186046     2.03845981    -1.09134941
 C        2.02874290    -0.66976196     0.17241380
 H        0.89619475    -2.04115736    -1.08988862
 H        2.82744312     1.28833881     0.56585621
 H        2.82385535    -1.29512800     0.56702727
          24
  1,2,3,4-Tetramethyl-5-methylidenecyclopenta-1,3-diene
 C        0.74660720     0.90629097     0.00008641
 C       -0.74708580     0.90595789    -0.00007656
 C        1.19140878    -0.37326612     0.00039235
 C        1.54857345     2.17065359    -0.00054202
 C       -1.19130848    -0.37380579    -0.00010740
 C       -1.54948873     2.17006223     0.00020120
 C        0.00024123    -1.25273344     0.00000624
 C       -2.59692594    -0.88922507     0.00021701
 C        0.00069448    -2.59245936    -0.00058008
 C        2.59727155    -0.88805937     0.00048150
 H        1.32642127     2.78604725    -0.88195279
 H        2.62331500     1.97473487     0.00380998
 H        1.31979749     2.79115292     0.87553635
 H       -1.32516970     2.78717573     0.87986173
 H       -2.62422501     1.97398550    -0.00126677
 H       -1.32315454     2.78903338    -0.87760879
 H       -3.32661489    -0.07569443    -0.00275208
 H       -2.80105421    -1.50962076     0.88232112
 H       -2.79945879    -1.51464877    -0.87867232
 H       -0.92172610    -3.16406949    -0.00132630
 H        0.92359728    -3.16327525    -0.00045142
 H        2.79954781    -1.51403869     0.87902583
 H        3.32665318    -0.07424407     0.00450200
 H        2.80221733    -1.50771673    -0.88196309
          28
           Cyclohexylbenzene
 C       -2.75479027     1.25949287    -0.40491926
 C       -1.37967531     1.05308559    -0.33715331
 C       -0.85264234    -0.18290511     0.06033101
 C       -3.63668533     0.23126390    -0.07555352
 C       -3.12884362    -1.00286917     0.32146238
 C       -1.75111179    -1.20344710     0.38726495
 H       -3.13902949     2.22629695    -0.71587686
 H       -0.70838770     1.86619107    -0.59740936
 C        0.64428595    -0.41921989     0.13683030
 C        1.33272568    -0.28521273    -1.23974146
 C        2.84169290    -0.55638363    -1.15137505
 H        1.16834672     0.72925291    -1.62760701
 H        0.86131761    -0.96934084    -1.95452589
 C        1.33405633     0.49810419     1.17101438
 C        2.84319886     0.22686027     1.25716481
 C        3.51755688     0.35380540    -0.11617521
 H        3.30434672    -0.42420927    -2.13634299
 H        3.00413859    -1.60645666    -0.86997620
 H        3.45296896     1.39731600    -0.45549850
 H        4.58495015     0.11662509    -0.03964432
 H        0.79242509    -1.45530211     0.47351913
 H       -1.36418022    -2.17034305     0.69819388
 H       -4.70879222     0.39180455    -0.12825665
 H       -3.80416721    -1.81253593     0.58092121
 H        0.86378599     0.36468456     2.15194510
 H        1.16966111     1.54695576     0.88912866
 H        3.00648047    -0.78773188     1.64720338
 H        3.30660082     0.91334105     1.97527937
          28
 (E)-[1,1'-bi(cyclohexylidene)]-2,2'-diene
 C       -2.80395872    -1.28752254    -0.03671460
 C       -1.46090955    -1.24058606     0.01337145
 C       -0.68024763    -0.00959058    -0.05995247
 C       -3.67191246    -0.06264551    -0.09799348
 C       -2.88912776     1.17764174     0.34481351
 H       -4.05267156     0.07365853    -1.12273017
 H       -4.56261456    -0.20081850     0.52804416
 C       -1.51054730     1.23674885    -0.33276753
 H       -0.99475364     2.14233642    -0.00905248
 H       -1.65572502     1.33663483    -1.41905152
 H       -3.45320365     2.08994192     0.12232719
 H       -2.75086207     1.14324073     1.43255434
 H       -3.30064016    -2.25474110    -0.02090257
 H       -0.92639329    -2.18009297     0.09891507
 C        0.68024744     0.00959074     0.05995376
 C        1.51054755    -1.23674863     0.33276850
 C        2.88912712    -1.17764188    -0.34481439
 H        1.65572668    -1.33663391     1.41905241
 H        0.99475343    -2.14233640     0.00905470
 C        1.46090964     1.24058625    -0.01337030
 C        2.80395896     1.28752240     0.03671431
 C        3.67191266     0.06264522     0.09799149
 H        3.45320309    -2.08994215    -0.12232864
 H        2.75086003    -1.14324106    -1.43255506
 H        4.05267348    -0.07365898     1.12272755
 H        4.56261375     0.20081828    -0.52804761
 H        0.92639348     2.18009332    -0.09891284
 H        3.30064057     2.25474097     0.02090232
          28
 (Z)-[1,1'-bi(cyclohexylidene)]-2,2'-diene
 C        2.82234245    -1.27425342    -0.04393210
 C        1.48003769    -1.25523350     0.01911917
 C        0.68309561    -0.03708912     0.15427374
 C        3.66927602    -0.03307328    -0.05983537
 C        2.82753388     1.19363422    -0.42530472
 C        1.51133761     1.21955819     0.36834566
 H        3.33553079    -2.23154156    -0.09641078
 H        0.96294230    -2.20748765    -0.00985051
 C       -0.68307922    -0.03712844     0.15379965
 C       -1.47981040    -1.25520927     0.01692539
 C       -2.82213753    -1.27443756    -0.04560089
 C       -1.51119408     1.21948403     0.36848279
 C       -2.82813382     1.19385938    -0.42384040
 C       -3.66929661    -0.03337688    -0.05882544
 H       -4.13930880     0.10690454     0.92759324
 H       -4.50176001    -0.15364873    -0.76375360
 H       -0.95087277     2.11918423     0.10765129
 H       -1.74678461     1.30871513     1.44042535
 H       -2.59802313     1.16391533    -1.49603686
 H       -3.39110057     2.11587661    -0.24246733
 H        1.74808998     1.30878004     1.44003410
 H        0.95104241     2.11951301     0.10818943
 H        4.50093115    -0.15420296    -0.76557736
 H        4.14037156     0.10862686     0.92584687
 H        2.59636995     1.16281967    -1.49724636
 H        3.39046060     2.11593110    -0.24523357
 H       -0.96245182    -2.20724741    -0.01447121
 H       -3.33509906    -2.23174990    -0.09978158
          28
 Tricyclo[4.2.2.2(2,5)]dodeca-3,7-diene_1
 C        1.18509927    -1.39521394    -0.68250627
 C        1.18621144    -1.41013777     0.64976505
 C        0.78409627    -0.11844472    -1.39431838
 C        0.78649281    -0.14950560     1.39044378
 C       -0.78651932     0.14942379    -1.39045464
 C       -0.78406635     0.11852609     1.39430953
 C       -1.61980696    -1.01651840    -0.78747977
 C       -1.61784080    -1.03420838     0.76699058
 H       -1.26642007    -1.97250985    -1.18324327
 H       -2.64829177    -0.89561643    -1.14313478
 H       -1.26211696    -1.99849073     1.13976140
 H       -2.64558673    -0.92268433     1.12780183
 C       -1.18628153     1.41007853    -0.64984884
 H       -1.08045708     0.25356407    -2.43965461
 C       -1.18503057     1.39527309     0.68242405
 H       -1.07671863     0.19955070     2.44591376
 H       -1.48627925     2.29036892    -1.21203761
 H       -1.48380913     2.26290051     1.26458186
 C        1.61769189     1.03437120    -0.76690356
 H        1.07677524    -0.19935740    -2.44592318
 C        1.61995565     1.01635550     0.78756289
 H        1.08040233    -0.25375997     2.43964093
 H        2.64847595     0.89502113     1.14296591
 H        1.26695490     1.97236724     1.18363018
 H        1.26156685     1.99862375    -1.13935783
 H        2.64540071     0.92329970    -1.12796044
 H        1.48391472    -2.26280002    -1.26470791
 H        1.48616741    -2.29047009     1.21190927
          28
 Tricyclo[4.2.2.2(2,5)]dodeca-3,7-diene_2
 C       -1.39790994     1.24459563    -0.67908630
 C       -1.40637244     1.24838068     0.65386644
 C       -0.79392837     0.05667978    -1.39138329
 C       -0.81719377     0.06200808     1.38175482
 C        0.81716346     0.06434664    -1.38155939
 C        0.79396827     0.05405025     1.39147909
 C        1.40663451     1.24932663    -0.65165543
 C        1.39825405     1.24312488     0.68130752
 C        1.47668267    -1.20208286    -0.77230216
 H        1.11613965     0.11053333    -2.43308860
 C        1.45161141    -1.21379633     0.77983495
 H        1.07973111     0.08697461     2.44714184
 C       -1.45203023    -1.21209792    -0.78203784
 H       -1.07962277     0.09152704    -2.44700530
 C       -1.47684036    -1.20335575     0.77012712
 H       -1.11614799     0.10644647     2.43336410
 H       -2.51750900    -1.20722167     1.10956591
 H       -1.03040197    -2.11409308     1.17702814
 H       -0.97761297    -2.11968044    -1.16290718
 H       -2.48136689    -1.23878534    -1.15350023
 H       -1.79556407     2.07370530    -1.25782667
 H       -1.81181479     2.08060028     1.22265237
 H        1.81233040     2.08240866    -1.21899064
 H        1.79613592     2.07106405     1.26155730
 H        2.51742751    -1.20527308    -1.11148919
 H        1.03034218    -2.11211423    -1.18095170
 H        0.97660668    -2.12182249     1.15886997
 H        2.48085970    -1.24195617     1.15146582
          28
 Tricyclo[4.4.2.0(1,6)]dodeca-2,4-diene
 C       -2.48858831    -0.77403038     0.38551141
 C       -2.47591268     0.66951777     0.63687731
 C       -1.38574545    -1.43392485     0.01171317
 C       -1.37808868     1.40455212     0.42363019
 C       -0.10460644     0.81302279    -0.11295259
 C       -0.05037286    -0.76965217    -0.18993318
 C        1.10957559     1.40286382     0.63030563
 C        0.02421263     0.86148896    -1.67408805
 C        0.99432936    -1.40543108     0.74152936
 C        0.32664962    -0.66335684    -1.70568987
 C        2.41477293    -0.81061569     0.61774434
 C        2.43110203     0.70501862     0.28603996
 H       -3.42379962    -1.30887621     0.52615828
 H       -3.38514002     1.13219584     1.01019937
 H       -1.41447393    -2.51128266    -0.14519143
 H       -1.37862401     2.47370313     0.62939510
 H        1.17977497     2.47423611     0.39961508
 H        0.92916412     1.33329910     1.71146247
 H        0.79862365     1.52277530    -2.07440187
 H       -0.92371348     1.11293063    -2.15484106
 H        0.63324808    -1.27771869     1.76989928
 H        1.03057650    -2.48913967     0.57084068
 H        1.37257283    -0.90349742    -1.91541014
 H       -0.29958349    -1.25193785    -2.38145431
 H        2.94266884    -0.99190258     1.56034427
 H        2.98188082    -1.35203147    -0.14702656
 H        3.25394745     1.19529363     0.81682413
 H        2.64062191     0.84846485    -0.77993984
          28
 Pentacyclo[6.3.1.0(2,7).0(3,5).0(9,11)]dodecane
 C        2.64156462    -0.12454993     1.14427588
 C        1.45606377     0.74524795     0.79969538
 C        1.29581896    -0.76295825     0.90677589
 H        3.46595854    -0.26501719     0.45469722
 H        2.95650321    -0.07963799     2.18207325
 C        0.90340950    -1.19797897    -0.50689453
 H        0.78386793    -1.21601529     1.74798265
 C        1.12409314     1.05819914    -0.66223437
 H        1.08199387     1.40544515     1.57303974
 C        1.65385940    -0.18868204    -1.40603533
 H        1.30944774    -0.22759402    -2.44348405
 H        2.73956931    -0.29358898    -1.40971123
 C       -0.55799660    -0.72516114    -0.76477694
 H        1.07083549    -2.25497975    -0.73127252
 C       -0.41240864     0.84954292    -0.86291861
 H        1.48926964     2.02286543    -1.02523804
 C       -1.59785374    -0.99308316     0.31079127
 H       -0.88552847    -1.14313450    -1.72434651
 C       -1.37347516     1.47959950     0.18395796
 H       -0.67322372     1.19546913    -1.86746074
 C       -2.09608237     0.32317564     0.86991272
 H       -0.82889442     2.07531560     0.92208973
 H       -2.08226368     2.16362336    -0.29677193
 C       -2.99954001    -0.52368240     0.00883518
 H       -1.48204346    -1.86414469     0.94835240
 H       -2.34637032     0.42292809     1.92133893
 H       -3.22351638    -0.18277091    -0.99929154
 H       -3.82154786    -1.04041927     0.49338206
          12
    5-Methylidenecyclopenta-1,3-diene
 C       -1.38786599     0.73763940     0.00000643
 C       -1.38779650    -0.73773878     0.00000066
 C       -0.11079553     1.17788138    -0.00000764
 C       -0.11068602    -1.17784422    -0.00000388
 C        0.77441761     0.00006488    -0.00000704
 C        2.11516682     0.00001396     0.00000743
 H       -2.28205429     1.34818220     0.00004013
 H       -2.28192759    -1.34836776    -0.00000470
 H        0.23825570     2.20140448     0.00000593
 H        0.23852559    -2.20131203    -0.00001677
 H        2.68383404    -0.92464326     0.00007031
 H        2.68405408     0.92453853    -0.00004680
          12
      3,4-Dimethylidencyclobut-1-ene
 C       -0.67949725    -1.31902532    -0.00000045
 C        0.67948250    -1.31901609     0.00000049
 C        0.75552934     0.15992928     0.00000010
 C       -0.75555540     0.15991264    -0.00000036
 C       -1.70874579     1.08631124     0.00000027
 C        1.70877285     1.08627749    -0.00000015
 H       -1.43232115    -2.09685504    -0.00000073
 H        1.43230866    -2.09684372     0.00000110
 H       -1.46703156     2.14366825     0.00000097
 H       -2.76043108     0.82014567     0.00000098
 H        1.46722322     2.14368881    -0.00000121
 H        2.76041554     0.81994985     0.00000002
          12
   Hexa-2,4-diyne
 C       -0.68016232    -0.00569590    -0.00552453
 C       -1.89180440     0.00017754    -0.00294952
 C       -3.34571224     0.00590761     0.00480483
 C        0.68021931    -0.00568794    -0.00366727
 C        1.89180536    -0.00701672    -0.00070810
 C        3.34624591     0.00642658     0.00487582
 H       -3.74155151    -0.55794096     0.90012746
 H       -3.73465534     1.06256828     0.05259155
 H       -3.74681126    -0.48937231    -0.92473331
 H        3.72919749     0.71456697     0.79365229
 H        3.73849725     0.36287905    -0.99340049
 H        3.74827906    -1.02258407     0.20949233
          14
  3-Methylidenecyclopent-1-ene
 C        1.53451310     0.64196470     0.00059127
 C        1.32432744    -0.85226562     0.00000207
 C        0.02565604    -1.18207041    -0.00033102
 C        0.08987971     1.21780066    -0.00061538
 C       -0.83301078     0.00093418    -0.00013075
 C       -2.16973992     0.01347508     0.00043383
 H        2.11043015     0.96593935     0.87698577
 H        2.11220932     0.96657157    -0.87437802
 H        2.14927630    -1.55652454     0.00003216
 H       -0.37009604    -2.19182029    -0.00058706
 H       -0.09322976     1.84668869     0.87611570
 H       -0.09215269     1.84482021    -0.87892954
 H       -2.74298045    -0.90799823     0.00066324
 H       -2.73560919     0.93932825     0.00069297
          14
       Bicyclo[3.1.0]hex-2-ene
 C       -0.67327032    -1.17880979     0.03768368
 C        0.69918801    -0.75208700     0.43952106
 C       -1.46110031    -0.13224548    -0.22471210
 C       -0.75780951     1.18779357     0.02621337
 C        0.66753015     0.76917392     0.39175132
 H       -1.23570848     1.74401125     0.84460848
 H       -0.78912641     1.84695443    -0.85159968
 C        1.47054500     0.00344286    -0.62675693
 H        1.24820368    -1.30336021     1.19580868
 H        1.21095024     1.35633132     1.12319201
 H        1.10720956    -0.05704444    -1.64833403
 H        2.55115016     0.04556729    -0.53096771
 H       -0.95942715    -2.22059296    -0.05910292
 H       -2.47936772    -0.18866124    -0.59393545
          14
  1,2-Dimethylidenecyclobutane
 C        1.67475901    -1.15311012    -0.00021288
 C        0.74039423    -0.20506744     0.00009105
 C       -0.74038682    -0.20508062    -0.00007939
 C        0.78308896     1.32283134     0.00037927
 C       -1.67473028    -1.15314276     0.00020545
 C       -0.78312374     1.32280584    -0.00038110
 H        2.73273161    -0.91060133    -0.00013033
 H        1.41461040    -2.20725144    -0.00055561
 H        1.24264200     1.76986127    -0.88598918
 H        1.24161864     1.76937333     0.88752568
 H       -2.73271487    -0.91068342     0.00011287
 H       -1.41452536    -2.20726128     0.00056601
 H       -1.24271713     1.76980971     0.88597744
 H       -1.24166143     1.76932093    -0.88753564
          14
        anti-Hexa-2,3,4-triene
 C       -3.04885627    -0.34525184    -0.00006111
 C        3.04885447     0.34525478    -0.00006022
 C       -1.86086603     0.57854576    -0.00002537
 C        1.86086746    -0.57854654    -0.00001487
 C       -0.60374165     0.18781449     0.00012224
 C        0.60374234    -0.18781770     0.00008442
 H       -3.68021290    -0.16881170    -0.88020017
 H       -2.73931262    -1.39237403    -0.00003371
 H       -3.68027754    -0.16878131     0.88002502
 H        3.68031996     0.16875479     0.87998848
 H        3.68016792     0.16884920    -0.88023611
 H        2.73930704     1.39237552     0.00002478
 H       -2.07649789     1.64750729    -0.00006130
 H        2.07650220    -1.64750733    -0.00004384
          14
         syn-Hexa-2,3,4-triene
 C       -0.63228659    -0.46257945     0.00003050
 C        0.63227824    -0.46257536     0.00003077
 C        1.94869974    -0.46305640    -0.00000908
 C        2.80968803     0.77118134    -0.00000805
 H        2.47125086    -1.42020573    -0.00007963
 C       -1.94870774    -0.46306333    -0.00002500
 H       -2.47126588    -1.42020755    -0.00010892
 C       -2.80967492     0.77119116     0.00000082
 H        2.20375315     1.67958167     0.00033272
 H        3.46475929     0.78997412    -0.88029728
 H        3.46526044     0.78963964     0.87991277
 H       -2.20371939     1.67957713     0.00030066
 H       -3.46520406     0.78967281     0.87995424
 H       -3.46479571     0.78999338    -0.88025234
          15
    5-Methylidenecyclohexa-1,4-diene
 C        1.23048948    -1.15244578     0.06664526
 C        1.82771545     0.04550881     0.09769426
 C        1.05003705     1.27347222    -0.03034986
 C       -0.29628056     1.24701393    -0.08373189
 C       -1.04783962    -0.00164238    -0.02159362
 C       -0.25350423    -1.29699913    -0.15341598
 C       -2.38153545    -0.00423673     0.13044234
 H        1.80951390    -2.06733120     0.15546408
 H        2.90335761     0.12488527     0.22283040
 H        1.57828905     2.22186042    -0.05033182
 H       -0.86659608     2.17074769    -0.13041363
 H       -0.66481399    -2.06253503     0.51583969
 H       -0.40220712    -1.70272149    -1.16817319
 H       -2.95003371    -0.92518091     0.21201744
 H       -2.94446088     0.92254175     0.17501138
          15
    5-Ethylidenecyclopenta-1,3-diene
 C       -1.54811530     0.59337862    -0.00000883
 C       -0.24878068     0.23849579    -0.00000369
 C        0.88500098     1.17688711    -0.00000587
 C        2.02910435     0.45580088     0.00001414
 C        1.68663163    -0.97402911     0.00000357
 C        0.33955278    -1.10941717    -0.00000078
 C       -2.72912057    -0.32224860     0.00001506
 H       -1.77872017     1.65859741    -0.00005847
 H        0.78040341     2.25359917    -0.00001214
 H        3.03941525     0.84480575     0.00001609
 H        2.41252867    -1.77765412    -0.00003040
 H       -0.21960688    -2.03408593    -0.00012340
 H       -2.44363283    -1.37568834     0.00016486
 H       -3.36159276    -0.13514328     0.87748663
 H       -3.36145028    -0.13535266    -0.87760501
          15
     Spiro[2.4]hepta-4,6-diene
 C       -1.71553877    -0.73288092    -0.00001631
 C       -1.71558642     0.73281021    -0.00006845
 C       -0.43871361    -1.17432391     0.00015287
 C       -0.43879817     1.17435248     0.00004431
 C        0.46109645     0.00004985     0.00014272
 H       -2.60727425    -1.34732915    -0.00011349
 H       -0.09360901    -2.20030172     0.00019068
 H       -2.60735787     1.34720760    -0.00021363
 H       -0.09375010     2.20034494     0.00005824
 C        1.80311022    -0.00009828    -0.74291824
 C        1.80333320     0.00011819     0.74272059
 H        2.06841361    -0.91229924     1.26474937
 H        2.06840455     0.91261074     1.26461897
 H        2.06806084     0.91218511    -1.26526202
 H        2.06780009    -0.91274715    -1.26471258
          15
 Bicyclo[2.2.1]hepta-2,5-diene
 C        0.00002379    -1.12163463     0.28333926
 C        1.24407469    -0.66643421    -0.50872857
 C       -1.24401139    -0.66645519    -0.50880178
 C        1.24406091     0.66641909    -0.50876752
 C       -0.00000254     1.12164589     0.28326547
 C       -1.24403913     0.66639258    -0.50883321
 H        1.93360614    -1.33810792    -1.00310463
 H        1.93360017     1.33807280    -1.00315586
 H       -1.93357532     1.33804838    -1.00322398
 H       -1.93354877    -1.33813194    -1.00316315
 C       -0.00008089     0.00005839     1.36717202
 H       -0.00000825     2.15812244     0.62116160
 H        0.00000712    -2.15809204     0.62128687
 H       -0.90037601     0.00011406     1.98833148
 H        0.89999203     0.00007039     1.98867021
          15
      Bicyclo[3.2.0]hepta-2,6-diene
 C        1.56593931     0.63991780    -0.34880854
 C        1.50029047    -0.69508331    -0.38557342
 C        0.37357906     0.78415257     0.59960671
 C        0.31978751    -0.79682519     0.56828044
 C       -0.92952904     1.19821382    -0.03007127
 H        0.58147773     1.26692475     1.56191826
 C       -1.05764675    -1.18086970    -0.02595860
 H        0.53132375    -1.29656694     1.51792112
 C       -1.68045678     0.15266907    -0.38087682
 H       -1.67701996    -1.73126169     0.69443877
 H       -0.96122424    -1.83228909    -0.90542542
 H       -1.19494927     2.23685078    -0.19995200
 H       -2.64043011     0.22149545    -0.88422086
 H        2.20219488     1.37563621    -0.82951410
 H        2.06363569    -1.45736429    -0.91466492
          15
 Tetracyclo[4.1.0.0(2,4)0(3,5)]heptane
 C       -1.74644114    -0.00000271    -0.55056759
 C       -0.89301967    -0.75417511     0.44313232
 C       -0.89303029     0.75418451     0.44310994
 H       -1.44545523     0.00002183    -1.59391160
 H       -2.82019614    -0.00004680    -0.38990553
 C        0.53841050    -1.07906597     0.03056665
 H       -1.36076272    -1.32401454     1.23862267
 C        0.53843285     1.07905936     0.03058636
 H       -1.36075227     1.32408497     1.23857558
 C        1.06660622     0.00000850    -0.87889294
 C        1.48812335    -0.00001466     0.52264246
 H        0.88987415     2.09972241    -0.08204852
 H        0.88987331    -2.09971530    -0.08211046
 H        2.44793360    -0.00001359     1.01430192
 H        1.57974085     0.00003341    -1.82666745
          15
      Tricyclo[3.2.0.0(2,4)]hept-6-ene
 C       -1.66711722    -0.66944323    -0.17564030
 C       -1.66707144     0.66949024    -0.17563577
 C       -0.31924608     0.79513809     0.50614931
 C       -0.31926648    -0.79519433     0.50613034
 C        0.89197286    -0.76302366    -0.43850783
 C        0.89196953     0.76300754    -0.43849164
 C        2.01620274     0.00002009     0.20930948
 H       -2.33266661    -1.41801440    -0.59319423
 H       -2.33255978     1.41812368    -0.59317363
 H       -0.24277946     1.39332242     1.41805519
 H       -0.24277158    -1.39340651     1.41801344
 H        1.06127524    -1.44018717    -1.26851304
 H        1.06120773     1.44020139    -1.26848574
 H        2.12182329     0.00001429     1.29269054
 H        2.96105704     0.00000887    -0.32577915
          18
 Bicyclo[3.2.1]octa-2,6-diene
 C        0.96626941     1.28926247     0.13684635
 C        1.68391496     0.18886561     0.37649657
 C       -0.46122494     1.16290930    -0.38328492
 C        1.14199632    -1.20592623     0.14370443
 C       -0.33105707    -1.19230416    -0.35048828
 C       -0.49684075    -0.03470405    -1.36059417
 C       -1.25080525    -0.71627527     0.76733570
 C       -1.33229660     0.61518954     0.75249107
 H        1.37396291     2.27752557     0.33160415
 H        2.69704015     0.26390632     0.76576861
 H       -0.82053916     2.10166669    -0.81213457
 H        1.77353235    -1.72332472    -0.59293007
 H        1.22773510    -1.79372908     1.06944546
 H       -0.60125480    -2.17266292    -0.75444251
 H       -1.46808926    -0.09973718    -1.86068848
 H        0.29485718     0.00801642    -2.11443764
 H       -1.68495584    -1.37844349     1.50849946
 H       -1.83922402     1.24255302     1.47692658
          18
 Tetracyclo[3.3.0.0(2,8).0(4,6)]octane
 C       -1.20257188    -0.75616602     0.13852807
 C       -1.20227777     0.75663775     0.13855291
 C       -0.75898988     0.00017897    -1.10156406
 C        0.75901382    -0.00011220    -1.10157230
 H       -1.32201245     0.00026837    -2.02630786
 C        1.20224447    -0.75658938     0.13855509
 C        1.20254374     0.75616030     0.13853413
 H        1.32202479    -0.00024604    -2.02632391
 C       -0.00026787    -1.44834443     0.76753141
 H       -2.16491717    -1.25753641     0.16351955
 H       -0.00032501    -1.37589423     1.86295847
 H       -0.00046908    -2.51541850     0.51369170
 H        2.16436947    -1.25838104     0.16356845
 C        0.00030145     1.44827546     0.76760882
 H       -2.16440905     1.25841158     0.16356497
 H        0.00052739     2.51543126     0.51413383
 H        0.00037561     1.37534032     1.86297861
 H        2.16488205     1.25754327     0.16351549
          18
 Bicyclo[4.2.0]octa-2,4-diene
 C       -0.46473255     1.47099394     0.07231104
 C       -1.61187498     0.90743061    -0.33006388
 C       -1.86203165    -0.53168232    -0.19383138
 C       -0.90643469    -1.37115099     0.22639696
 C        0.47830135    -0.87428889     0.51569674
 C        1.49770508    -0.84240591    -0.67094103
 C        1.93713094     0.58068229    -0.22532574
 H        0.98329312    -0.83098628    -1.63512862
 H        2.26418691    -1.62152647    -0.69173478
 C        0.66132909     0.67585441     0.66957023
 H        2.04047735     1.33175146    -1.01354110
 H        2.85512368     0.57249131     0.36965091
 H       -0.32190709     2.54689756    -0.00646498
 H       -2.40472442     1.52334926    -0.74542761
 H       -2.85571270    -0.90005425    -0.43234019
 H       -1.10800000    -2.43354032     0.33816118
 H        0.85910527     1.03483752     1.68800651
 H        0.91021803    -1.40697851     1.36901268
          18
     (1Z,3Z,6Z)-cycloocta-1,3,6-triene
 C        1.63406055    -0.58816197     0.43874707
 C        1.63447829     0.58757946    -0.43834426
 C        0.64072710     1.48574225    -0.45636310
 C       -0.51578963     1.50967718     0.52021699
 C       -1.71587019     0.63683493     0.19755452
 H       -0.14032144     1.21805776     1.51023808
 H       -0.86282695     2.54376126     0.61614609
 C       -1.71606718    -0.63641440    -0.19732599
 C       -0.51619458    -1.50927768    -0.52066595
 C        0.64004826    -1.48602542     0.45617401
 H       -0.86337361    -2.54325293    -0.61723782
 H       -0.14061836    -1.21707881    -1.51044594
 H        0.68388741    -2.30389215     1.17237685
 H        2.49352148    -0.73459455     1.09236251
 H        2.49420814     0.73362669    -1.09169726
 H        0.68505821     2.30346588    -1.17269827
 H       -2.68297533     1.11229550     0.34833531
 H       -2.68330977    -1.11184523    -0.34729971
          18
 Bicyclo[4.2.0]octa-1,5-diene
 C       -0.59446938     1.47590457     0.02396343
 C       -1.90028702     0.73886644    -0.23580738
 C       -1.90027960    -0.73889616     0.23578983
 C       -0.59445139    -1.47587722    -0.02391451
 C        0.50617678    -0.72783887    -0.07123714
 C        2.02882409    -0.77802145    -0.13802412
 C        2.02885478     0.77799170     0.13801682
 H        2.43329215    -1.05034049    -1.11777486
 H        2.52390580    -1.39185310     0.62023117
 C        0.50619158     0.72789001     0.07122630
 H        2.52399440     1.39174207    -0.62026195
 H        2.43335135     1.05031914     1.11775308
 H       -2.10087062     0.77420368    -1.31924329
 H       -2.73986609     1.26068910     0.23663820
 H       -2.73978253    -1.26072152    -0.23679487
 H       -2.10103510    -0.77428988     1.31919274
 H       -0.59614339     2.56167179     0.06646081
 H       -0.59605350    -2.56164743    -0.06635843
          18
  exo-Tricyclo[3.2.1.0(2,4)]oct-6-ene
 C       -1.53169665    -0.66910125    -0.50430422
 C       -1.53178278     0.66902048    -0.50431472
 C       -0.32134661     1.12695864     0.31967765
 C       -0.32118403    -1.12699738     0.31974293
 C        0.90547947    -0.75441431    -0.55905075
 C        0.90539400     0.75441323    -0.55910525
 C        2.07624202     0.00006071     0.03155583
 H        1.05518068    -1.31703614    -1.47471587
 H        2.98519560     0.00008234    -0.56364452
 H        2.26899337     0.00025275     1.09809774
 H        1.05503577     1.31701800    -1.47479389
 C       -0.31543514     0.00002160     1.38157531
 H       -0.34616561     2.15542532     0.68362790
 H       -1.23029029    -0.00006069     1.97680617
 H        0.54424728     0.00033533     2.05401873
 H       -0.34601310    -2.15546328     0.68367243
 H       -2.19331533    -1.33095598    -1.04966298
 H       -2.19343518     1.33085814    -1.04964681
          18
 endo-Tricyclo[3.2.1.0(2,4)]oct-6-ene
 C       -1.02741247    -1.00446481    -0.66922370
 C       -1.02742464    -1.00466075     0.66895639
 C       -0.44980126     0.32657091     1.12499794
 C       -0.44984044     0.32690170    -1.12488846
 C        1.07366531     0.38714468    -0.75697759
 C        1.07371395     0.38696678     0.75702245
 C        1.73976875    -0.73312049    -0.00009708
 H        1.68730123     1.07519950    -1.32820149
 H        1.29292410    -1.72058552    -0.00002287
 H        2.82601046    -0.73302175    -0.00010182
 H        1.68730275     1.07493153     1.32840885
 C       -1.01070635     1.24447794     0.00018967
 H       -0.66013649     0.61209784     2.15642474
 H       -2.10269160     1.31895401     0.00022722
 H       -0.56346845     2.24422488     0.00028985
 H       -0.66021957     0.61274298    -2.15622390
 H       -1.28893012    -1.82422302    -1.32749754
 H       -1.28892199    -1.82465533     1.32693946
          18
     3,4-Dimethylidenehexa-1,5-diene
 C        0.74586525    -0.47776445     0.00509575
 C       -0.74586523    -0.47776437    -0.00509517
 C        1.40091749     0.76464819     0.46736194
 C       -1.40091709     0.76464848    -0.46736122
 C        1.44939573    -1.55376258    -0.38038049
 C       -1.44939592    -1.55376273     0.38038006
 C        2.55896700     1.24790388     0.01227443
 C       -2.55896721     1.24790397    -0.01227509
 H        0.86089734     1.32479917     1.22926391
 H       -0.86089587     1.32479987    -1.22926211
 H        0.95946755    -2.43395126    -0.78092916
 H        2.53097267    -1.57889650    -0.30344844
 H       -0.95946798    -2.43395163     0.78092850
 H       -2.53097283    -1.57889649     0.30344746
 H        2.99188310     2.15597673     0.41822680
 H        3.10848013     0.75800014    -0.78586113
 H       -2.99188257     2.15597705    -0.41822778
 H       -3.10848183     0.75800018     0.78585945
          18
  1,2-Diethenylcyclobut-1-ene
 C       -0.68119189     0.06263242     0.00001508
 C        0.68113230     0.06248499    -0.00001072
 C        0.78466114     1.57942367    -0.00004094
 C       -0.78443364     1.57958703     0.00004102
 C        1.68582809    -0.96919222    -0.00001146
 C        3.00602078    -0.73807465     0.00001660
 C       -1.68590359    -0.96898080     0.00001419
 C       -3.00613421    -0.73808061    -0.00002126
 H        1.24607073     2.02374422    -0.88876452
 H        1.24620353     2.02381886     0.88857660
 H       -1.24583954     2.02391113     0.88875868
 H       -1.24594898     2.02397429    -0.88858852
 H        1.32662483    -1.99745995    -0.00003319
 H        3.40405671     0.27216894     0.00004359
 H        3.72742322    -1.54733084     0.00001349
 H       -1.32648827    -1.99714242     0.00003808
 H       -3.40446243     0.27204630    -0.00004649
 H       -3.72738937    -1.54746701    -0.00002765
          18
 2,3-Dimethylidenebicyclo[2.2.0]hexane
 C       -0.63289301     0.79194486    -0.63998308
 C        0.78377723     0.74116614    -0.08453213
 C        0.78253275    -0.74201273    -0.08469423
 C       -0.63397905    -0.79030347    -0.64098532
 C       -1.75617478    -0.77841541     0.44230668
 C       -1.75441325     0.78001264     0.44410411
 C        1.67646725    -1.67861383     0.22728977
 C        1.67966727     1.67620275     0.22652099
 H       -0.79976292     1.40217245    -1.52921564
 H       -0.80086953    -1.39915041    -1.53116965
 H       -1.49279718    -1.26543096     1.38431160
 H       -2.69680432    -1.20565135     0.08580916
 H       -2.69435103     1.21044040     0.08963906
 H       -1.48891834     1.26399275     1.38707323
 H        2.66206059    -1.42276797     0.60451303
 H        1.45749633    -2.73512700     0.10819520
 H        1.46247404     2.73308763     0.10747915
 H        2.66517618     1.41866129     0.60279067
          26
 2-Methyl-5-(propan-2-yl)cyclohexa-1,3-diene
 C        1.32728468    -1.22315919    -0.01982044
 C        0.09049760    -1.31055636    -0.88131380
 C        1.94115094    -0.04844843     0.18932330
 C       -0.78834526    -0.04281692    -0.79777655
 H        0.40633844    -1.44624362    -1.92874987
 H       -0.48977062    -2.20336357    -0.63214822
 C        1.35837108     1.16033773    -0.41344135
 C        0.10905895     1.17586644    -0.89733952
 H       -1.47155713    -0.04826926    -1.65827563
 C       -1.68147709     0.02102788     0.48022660
 H        1.74507981    -2.14265012     0.38272562
 H        1.97289081     2.05724057    -0.44838302
 H       -0.29982494     2.08699258    -1.32410075
 C        3.20975479     0.09447980     0.98658707
 H        3.55632486    -0.87079880     1.36544272
 H        4.01243980     0.52833323     0.37633699
 H        3.07071042     0.76659672     1.84279138
 C       -2.68709970    -1.13893187     0.54089295
 H       -2.20329852    -2.11871679     0.57525093
 H       -3.31374690    -1.05536132     1.43529206
 H       -3.35366910    -1.12497090    -0.33052879
 C       -2.43500248     1.35704935     0.57651724
 H       -1.01253653    -0.05421899     1.34785102
 H       -3.08567558     1.50492882    -0.29492464
 H       -3.07083526     1.37839220     1.46780099
 H       -1.75177953     2.20810934     0.63533728
          26
 1-Methyl-4-(propan-2-yl)cyclohexa-1,3-diene
 C       -0.69073230     0.27287829     0.02722403
 C       -0.06739829    -1.05657112     0.41503820
 C        0.13116873     1.32293892    -0.14050659
 C        1.33869208    -1.23521007    -0.17632121
 H       -0.00538410    -1.10237837     1.51431092
 H       -0.70250865    -1.89694358     0.11611093
 C        1.58240061     1.20200380    -0.01649616
 C        2.19339058     0.00588308    -0.01497443
 H        2.17010137     2.11499575     0.04359846
 C        3.68190991    -0.16768175     0.04725464
 H        1.82714631    -2.10288515     0.28220430
 H        1.26298670    -1.46577660    -1.25225612
 H       -0.28120782     2.30520429    -0.36058456
 C       -2.19483271     0.39155470    -0.08060563
 C       -2.90300421    -0.04260798     1.21755307
 H       -2.54699935     0.53698764     2.07499367
 H       -3.98509339     0.10374719     1.13291321
 H       -2.73070766    -1.10282258     1.43273417
 C       -2.74771597    -0.39042284    -1.28938094
 H       -2.42196406     1.45278155    -0.24539452
 H       -3.82979394    -0.24490429    -1.38003969
 H       -2.27875834    -0.05759863    -2.22020241
 H       -2.56871019    -1.46658155    -1.18846678
 H        4.20068377     0.79408822     0.09293021
 H        3.98123385    -0.75956697     0.92263384
 H        4.05262955    -0.71330042    -0.83195084
          26
          Perhydroquinacene
 C        1.27643266    -1.60641400    -0.35312162
 C        1.43624435    -0.39480890     0.61121801
 C       -0.19953100    -1.61881282    -0.79854596
 H        1.97217316    -1.56491485    -1.19808212
 H        1.49976255    -2.53103343     0.19169162
 C       -0.01615535    -0.00925062     1.01478638
 C       -0.97804642    -1.05762615     0.41178963
 H       -0.34033758    -0.96981680    -1.67085325
 H       -0.54440058    -2.61552261    -1.09194334
 C       -0.36407441     1.33203712     0.28525925
 H       -0.14551211     0.08730836     2.09622899
 C       -1.74417317     1.12076133    -0.39829660
 C       -2.25009385    -0.26588458     0.07272687
 H       -2.45815065     1.91236110    -0.15269571
 H       -1.63104072     1.13781218    -1.48779091
 H       -2.85988362    -0.15283622     0.97725176
 H       -2.87961847    -0.76167267    -0.67438102
 H       -1.18426553    -1.87069725     1.11736647
 C        0.82321304     1.59800307    -0.67178405
 H       -0.42083421     2.14621833     1.01471915
 C        2.02126850     0.88896447    -0.01904487
 H        0.61808721     1.15704517    -1.65478424
 H        1.00165059     2.66513682    -0.83901671
 H        2.83689062     0.68666364    -0.72185627
 H        2.43503323     1.52252264     0.77570668
 H        2.03990806    -0.69341631     1.47304382
          16
  Hexa-1,5-diene
 C        0.71097131    -0.94991135     0.23505250
 C        1.38964396     0.38922068     0.29501764
 C        2.59289803     0.65752371    -0.20447263
 C       -0.67338158    -0.90484373    -0.45924358
 C       -1.69805786    -0.11884819     0.30943429
 C       -2.34180651     0.95690105    -0.13592702
 H        0.57152491    -1.33759718     1.25512180
 H        1.35436403    -1.66679914    -0.28740407
 H        0.82345510     1.18364556     0.77952463
 H        3.03484293     1.64634481    -0.13555108
 H        3.18815936    -0.10463296    -0.70128724
 H       -1.02646782    -1.93927487    -0.57286605
 H       -0.56406679    -0.49093748    -1.46805190
 H       -1.90865379    -0.48303423     1.31614981
 H       -3.07534424     1.47828941     0.47053720
 H       -2.16286166     1.35629076    -1.13079129
          19
        Methylenecyclohexane
 C        1.83917449     0.00009321    -0.03179289
 C        1.03846395     1.26769883     0.29900260
 C        1.03865435    -1.26759466     0.29910612
 H        2.79062636     0.00021134     0.51232085
 H        2.09147150    -0.00005745    -1.10180124
 C       -0.32870855     1.26835277    -0.41592293
 H        1.60571133     2.16323792     0.02072802
 H        0.87354172     1.32013867     1.38326605
 C       -0.32841482    -1.26833020    -0.41604319
 H        0.87376652    -1.32025472     1.38340218
 H        1.60603840    -2.16303952     0.02080355
 C       -1.09626367    -0.00008955    -0.12473603
 H       -0.15154896     1.34050967    -1.50006561
 H       -0.91526348     2.14730227    -0.12967648
 C       -2.32998013    -0.00015018     0.37847046
 H       -2.85970006    -0.92410733     0.59161174
 H       -2.85964457     0.92384379     0.59161428
 H       -0.91483837    -2.14748958    -0.13019570
 H       -0.15084415    -1.34005956    -1.50012805
          21
           5-Methylhex-1-ene
 C       -0.16347414    -0.40371902     0.27480679
 C       -1.53432515    -0.06539590    -0.34039905
 C        0.99784972     0.49368532    -0.19430798
 C       -2.56385032    -1.14388860     0.02654766
 C       -2.04073156     1.32333613     0.07610531
 C        2.31306004     0.09527350     0.41344873
 C        3.38537671    -0.30663717    -0.26311357
 H       -0.24043399    -0.35564862     1.37084637
 H        0.08706608    -1.44464815     0.03410827
 H       -1.41841791    -0.06958729    -1.43440218
 H        0.78175179     1.53658090     0.07437025
 H        1.07175035     0.45952018    -1.28861305
 H       -2.71646971    -1.18559986     1.11194544
 H       -2.23690356    -2.13647832    -0.30103010
 H       -3.53535900    -0.93977700    -0.43617438
 H       -1.36500309     2.12325082    -0.24074252
 H       -2.14731836     1.38760229     1.16610738
 H       -3.02205667     1.52930130    -0.36442518
 H        2.35931355     0.13754833     1.50246695
 H        4.30669050    -0.58840999     0.23638971
 H        3.38525016    -0.36619064    -1.34854587
          21
    (2Z)-4,4-dimethylpent-2-ene
 C        1.68434032     0.79401751    -0.00041016
 C        0.36212151     0.98410245    -0.00058675
 C       -0.78657566    -0.02388214    -0.00004709
 C       -2.11189020     0.76613742    -0.00391563
 C       -0.75579666    -0.90549940     1.26818593
 C       -0.75197485    -0.91194360    -1.26367548
 H       -2.19020102     1.40851088     0.88017437
 H       -2.97184326     0.08791979    -0.00411887
 H       -2.18724327     1.40521077    -0.89065433
 C        2.47712680    -0.48303388     0.00031279
 H        0.03564920     2.02373303    -0.00105667
 H       -0.78543570    -0.29949979    -2.17051405
 H       -1.61547116    -1.58743298    -1.28001621
 H        0.15132263    -1.52519059    -1.31185810
 H       -0.79056921    -0.28840486     2.17182449
 H        0.14673570    -1.51946559     1.32148504
 H       -1.62008830    -1.57995993     1.28607253
 H        1.85966940    -1.38137244     0.00442383
 H        3.13674032    -0.52517676     0.87658364
 H        3.13150840    -0.52958169    -0.87969717
 H        2.30195185     1.69243092    -0.00102453
          22
       Ethylidenecyclohexane
 C        2.24536295     0.34791321     0.10412281
 C        1.16027368     1.42125884     0.26581286
 C        1.69777037    -1.04906819     0.42720737
 H        3.10508976     0.57772061     0.74419325
 H        2.61483702     0.36078838    -0.93123575
 C       -0.08829623     1.09472616    -0.58142640
 H        1.55174804     2.40618164    -0.01405811
 H        0.86656402     1.48495348     1.32194844
 C        0.44984169    -1.36702495    -0.42136198
 H        1.42751293    -1.09699813     1.49048419
 H        2.46850283    -1.81065228     0.26082107
 C       -0.60625670    -0.29263241    -0.27645254
 H        0.19443146     1.14230378    -1.64452238
 H       -0.85455877     1.85876195    -0.42893628
 C       -1.85015882    -0.59116168     0.11394130
 C       -3.01557721     0.33437057     0.31702232
 H       -3.85369552     0.05461431    -0.33444568
 H       -2.77497307     1.38040225     0.11538797
 H       -3.39121917     0.27045648     1.34648270
 H        0.04042377    -2.34599141    -0.15102589
 H        0.75932762    -1.43124871    -1.47637811
 H       -2.07016401    -1.64134484     0.31012842
           4
   Formaldehyde
 O       -0.60012345    -0.00000000    -0.00000000
 C        0.59909749     0.00000000     0.00000000
 H        1.19551441     0.93768038    -0.00000000
 H        1.19551441    -0.93768038    -0.00000000
           6
  Methanol
 C       -0.72364711     0.01298615    -0.00000000
 O        0.68840651    -0.06377606    -0.00000000
 H       -1.09870058    -1.01435979     0.00000000
 H        1.03411352     0.83240887    -0.00000000
 H       -1.12228356     0.51974745    -0.89199674
 H       -1.12228355     0.51974745     0.89199674
           5
  Methylchloride
 C       -1.23681440     0.00000001     0.00000000
Cl        0.56095456    -0.00000005     0.00000000
 H       -1.57902626    -1.03378041     0.00663069
 H       -1.57902275     0.51114863    -0.89859589
 H       -1.57902276     0.52263333     0.89196519
           6
  Methanethiol
 C       -1.23704454     0.01200586    -0.00000000
 S        0.59059543    -0.04441103    -0.00000000
 H        0.79965612     1.28473465     0.00000000
 H       -1.57040011    -1.02737430     0.00000004
 H       -1.61795391     0.50428477    -0.89584305
 H       -1.61795389     0.50428483     0.89584303
           5
  Difluoromethane
 C       -0.00000000    -0.54968174    -0.00000000
 F       -1.09992875     0.23538481     0.00000000
 F        1.09992875     0.23538481     0.00000000
 H       -0.00000000    -1.16472455    -0.90951443
 H       -0.00000000    -1.16472455     0.90951443
           5
   Trifluoromethane
 C        0.00000000     0.00000451    -0.36140525
 H       -0.00000000    -0.00000166    -1.45744370
 F       -0.00006815    -1.25060295     0.10186266
 F       -1.08302783     0.62535911     0.10186360
 F        1.08309598     0.62524108     0.10186360
           5
 Dichloromethane
 C       -0.00000000    -0.80646143     0.00000000
Cl       -1.48747976     0.17914593     0.00000000
Cl        1.48747976     0.17914593     0.00000000
 H       -0.00000000    -1.41468161    -0.90038004
 H       -0.00000000    -1.41468161     0.90038004
           5
  Chloroform
 C       -0.00000001     0.00001016    -0.47182499
 H       -0.00000000     0.00000756    -1.55661393
Cl        0.00023105    -1.69567825     0.06892429
Cl        1.46840260     0.84803736     0.06892561
Cl       -1.46863364     0.84763719     0.06892561
           7
 Methylamine
 C        0.73953542     0.00000000     0.01353638
 N       -0.72221074    -0.00000000    -0.07278592
 H        1.15581629    -0.00000006     1.03471880
 H       -1.09506468     0.81002525     0.41239319
 H       -1.09506468    -0.81002525     0.41239318
 H        1.13171579     0.88130411    -0.50468589
 H        1.13171580    -0.88130404    -0.50468600
           6
  Acetonitrile
 C       -1.29065293    -0.00000019     0.00000000
 C        0.16762176     0.00000165    -0.00000001
 N        1.32290193    -0.00000067     0.00000001
 H       -1.66970235     1.02572708    -0.00021842
 H       -1.66969543    -0.51267832     0.88841591
 H       -1.66969546    -0.51305666    -0.88819745
           7
 Nitromethane
 C        1.40204772    -0.06867978     0.00000040
 N       -0.09577645     0.00072745     0.00000280
 O       -0.58676923     1.11715973    -0.00000082
 O       -0.70867795    -1.05344410    -0.00000084
 H        1.74975930     0.45578348     0.89034660
 H        1.69696351    -1.11492917     0.00010730
 H        1.74974144     0.45558461    -0.89047116
           7
 Methylnitrite
 C        1.33644767    -0.53112624     0.00000080
 O        0.57924805     0.68631177    -0.00000158
 H        2.37787604    -0.21090227     0.00022127
 H        1.11447394    -1.12696126    -0.89004020
 H        1.11415371    -1.12715094     0.88982953
 N       -0.80273269     0.52925534     0.00000021
 O       -1.16938720    -0.59586857     0.00000013
           8
       Methylsilane
 C       -1.27620119    -0.00000010    -0.00000000
Si        0.60522772    -0.00000023    -0.00000000
 H       -1.66750517    -1.02184617     0.00093805
 H       -1.66749684     0.51011462    -0.88541523
 H       -1.66749681     0.51173937     0.88447719
 H        1.13236016     1.38966490    -0.00127560
 H        1.13235495    -0.69593734    -1.20284758
 H        1.13235492    -0.69372792     1.20412320
           5
  Formic acid
 O        1.13399551     0.12088915    -0.00000000
 C       -0.10007896    -0.41052759    -0.00000000
 O       -1.12229916     0.21380215     0.00000000
 H        1.02598164     1.08494677     0.00000000
 H       -0.01999295    -1.50865533     0.00000000
           8
       Methyl formate
 C       -0.73150156    -0.48898662    -0.00003270
 O       -1.29953908     0.56771400     0.00001699
 O        0.59468663    -0.66725837     0.00003741
 H       -1.22059808    -1.47604490    -0.00013460
 C        1.37592296     0.53704510    -0.00001918
 H        2.41688586     0.21453583    -0.00015096
 H        1.15870003     1.13454011     0.88897808
 H        1.15849643     1.13458086    -0.88893812
           9
      Acetamide
 C       -1.44262115    -0.22891459     0.00005244
 C        0.04727011     0.08927840    -0.00483711
 O        0.48342842     1.22168260     0.00257148
 N        0.86493078    -1.00918755    -0.01418936
 H        1.85558312    -0.86050877     0.08652640
 H        0.50807593    -1.94293921     0.08505347
 H       -1.68666568    -1.07188973    -0.65342440
 H       -1.76203958    -0.48555582     1.01621624
 H       -1.99073832     0.65655342    -0.32106188
           8
  Aziridine
 C        0.74175060     0.42825094     0.00974579
 N       -0.00000003    -0.83832104    -0.08267586
 C       -0.74175056     0.42825099     0.00974579
 H       -0.00000005    -1.30573866     0.81946521
 H        1.28530599     0.70508895    -0.88937575
 H       -1.28530593     0.70508905    -0.88937575
 H        1.25234999     0.67262720     0.93796303
 H       -1.25234994     0.67262730     0.93796303
          10
       Dimethylamine
 C       -1.21301149     0.25252245     0.01626089
 N       -0.00001306    -0.54452998    -0.08477784
 C        1.21300543     0.25250579     0.01625725
 H       -1.27242158     0.87720789     0.92732894
 H       -2.08967262    -0.40213018    -0.00699497
 H       -1.27840462     0.92702249    -0.84591119
 H        0.00001282    -1.25157848     0.64187198
 H        1.27239427     0.87743730     0.92717238
 H        2.08965267    -0.40217954    -0.00666447
 H        1.27869272     0.92681620    -0.84606168
           5
 Ketene
 C       -1.28968501    -0.00000000    -0.00000000
 C        0.01975468     0.00000000    -0.00000000
 H       -1.82563641    -0.93858942     0.00000000
 H       -1.82563641     0.93858942     0.00000000
 O        1.18281542    -0.00000000     0.00000000
           7
  Oxirane
 C        0.73380134    -0.42289897    -0.00000000
 O        0.00000001     0.79768454     0.00000000
 C       -0.73380135    -0.42289895    -0.00000000
 H        1.27215375    -0.64726135     0.92004894
 H        1.27215376    -0.64726133    -0.92004894
 H       -1.27215377    -0.64726131    -0.92004895
 H       -1.27215375    -0.64726133     0.92004895
           6
  Oxaldehyde
 C        0.65099568     0.39914105    -0.00000001
 C       -0.65099570    -0.39914108    -0.00000001
 O        1.72458955    -0.14083395     0.00000001
 H        0.50718849     1.50009219    -0.00000003
 O       -1.72458953     0.14083398     0.00000001
 H       -0.50718857    -1.50009223    -0.00000003
           9
      Ethanol
 C       -1.26468563     0.24806186    -0.00000000
 C        0.01415629    -0.57465533     0.00000000
 O        1.11181031     0.32534117     0.00000000
 H        1.92338664    -0.18893707    -0.00000002
 H        0.03764619    -1.22896165    -0.88679911
 H        0.03764619    -1.22896165     0.88679912
 H       -2.14291294    -0.40479325     0.00000003
 H       -1.30557262     0.88847670    -0.88596018
 H       -1.30557259     0.88847674     0.88596015
           9
       Methoxymethane
 C       -1.16837936     0.24438678    -0.00000000
 O       -0.00000746    -0.53550174    -0.00000000
 C        1.16837318     0.24436980     0.00000000
 H       -2.02073292    -0.44001022     0.00000016
 H       -1.23080079     0.88980968    -0.89170959
 H       -1.23080064     0.88980991     0.89170944
 H        2.02074075    -0.44001210    -0.00000006
 H        1.23089280     0.88982365     0.89169595
 H        1.23089274     0.88982374    -0.89169588
           7
  Thiirane
 C        0.87258394     0.74107123     0.00000000
 S       -0.79979719     0.00000000    -0.00000000
 C        0.87258392    -0.74107124     0.00000000
 H        1.14829817     1.25634896    -0.91448600
 H        1.14829816     1.25634896     0.91448600
 H        1.14829815    -1.25634897     0.91448600
 H        1.14829815    -1.25634897    -0.91448600
          10
       Dimethylsulfoxide
 S        0.00044427     0.15657188     0.41902814
 O        0.00435305     1.41843710    -0.37182716
 C        1.35444108    -0.88818986    -0.22396676
 C       -1.35980401    -0.88000232    -0.22399821
 H        1.26614315    -0.96256802    -1.31079895
 H       -2.29138056    -0.37536621     0.03879554
 H        1.31686579    -1.87578904     0.24325375
 H        2.28895571    -0.38883529     0.03847723
 H       -1.32768132    -1.86788627     0.24298868
 H       -1.27222707    -0.95464167    -1.31087637
           9
 (Methylsulfanyl)methane
 C       -1.38960135     0.58272326    -0.00000000
 S        0.00002957    -0.58958133    -0.00000000
 C        1.38954108     0.58278076     0.00000000
 H       -2.30672006    -0.01006516     0.00000020
 H       -1.37476244     1.21157717    -0.89427222
 H       -1.37476221     1.21157740     0.89427206
 H        2.30667801    -0.00998728     0.00000002
 H        1.37467306     1.21159769     0.89429877
 H        1.37467309     1.21159766    -0.89429878
           6
 Fluoroethene
 C       -0.12000893     0.44106539     0.00000000
 C       -1.26974384    -0.21248011     0.00000000
 F        1.06469870    -0.17445561    -0.00000000
 H       -0.01653873     1.52255881    -0.00000000
 H       -1.30603168    -1.29518174     0.00000000
 H       -2.20038342     0.33953808    -0.00000000
           6
       Chloroethene
 C        0.67228721     0.50446241     0.00000000
 C        1.72866597    -0.29443268     0.00000000
Cl       -0.97051633    -0.08207614    -0.00000000
 H        0.72146796     1.58600775    -0.00000000
 H        1.64050722    -1.37419921    -0.00000000
 H        2.72459858     0.13522577    -0.00000000
           7
       Prop-2-enenitrile
 C        1.69354422     0.36847273     0.00000000
 C        0.67894726    -0.49937376    -0.00000000
 C       -0.69008514    -0.09692989    -0.00000000
 H        1.52814841     1.43988746    -0.00000001
 H        2.72045342     0.02144216     0.00000001
 H        0.85353916    -1.57166497     0.00000001
 N       -1.80895809     0.20318189     0.00000000
          10
      Acetone
 O       -0.00000002     1.31331594    -0.00000000
 C        0.00000000     0.10528031     0.00000000
 C        1.29084533    -0.69881077    -0.00000000
 C       -1.29084531    -0.69881080     0.00000001
 H        2.14840419    -0.02502115    -0.00000034
 H       -2.14840418    -0.02502120     0.00000045
 H        1.33365358    -1.35137921    -0.87962237
 H        1.33365387    -1.35137865     0.87962277
 H       -1.33365351    -1.35137935     0.87962230
 H       -1.33365389    -1.35137858    -0.87962284
           8
       Acetic acid
 C       -0.04260797     0.10219626    -0.00000000
 O       -0.65721249     1.13652984     0.00000000
 O       -0.65010823    -1.10834754     0.00000000
 H       -1.60216209    -0.93138134    -0.00000000
 C        1.45948655    -0.03973327     0.00000000
 H        1.91891875     0.94757573     0.00000005
 H        1.78040806    -0.60359903     0.88064731
 H        1.78040807    -0.60359894    -0.88064736
           7
 Acetyl fluoride
 C       -0.02797704    -0.15437281     0.00000001
 O       -0.66013687    -1.15612085    -0.00000000
 F       -0.64188311     1.04816644    -0.00000000
 C        1.46365321     0.01708979    -0.00000000
 H        1.94930675    -0.95766988     0.00000007
 H        1.76661634     0.59093706    -0.88070342
 H        1.76661637     0.59093722     0.88070331
           7
       Acetyl chloride
 C        0.57841270     0.13702444    -0.00000001
 C        1.26999857    -1.19668013     0.00000000
Cl       -1.24233119    -0.05996151     0.00000000
 O        1.05968014     1.21434404     0.00000000
 H        2.35009929    -1.04146704    -0.00000009
 H        0.96443294    -1.76669099     0.88128853
 H        0.96443279    -1.76669112    -0.88128839
          12
    Propan-2-ol 
 O       -0.14397993    -1.31112802    -0.13070593
 C        0.00703234     0.01482089     0.36873791
 H        0.63638733    -1.81405943     0.12012425
 H        0.00995049    -0.00105787     1.47238632
 C       -1.21747051     0.79233692    -0.10053143
 C        1.31643948     0.64325633    -0.11283502
 H       -1.24100981     0.83720457    -1.19425129
 H        1.34189303     0.67689611    -1.20698736
 H       -2.13261120     0.30082271     0.24059436
 H        2.18052926     0.06216429     0.23120976
 H       -1.20263148     1.81395205     0.29082845
 H        1.43041324     1.66277457     0.27051050
          12
    Methoxyethane
 O        0.49735504     0.45966307     0.00000004
 C       -0.51016066    -0.52740019     0.00000003
 C        1.79366052    -0.08006988    -0.00000003
 C       -1.86495811     0.16212117    -0.00000003
 H       -0.40672455    -1.17770892     0.88648687
 H       -0.40672452    -1.17770895    -0.88648679
 H        2.49879339     0.75534322     0.00000001
 H        1.98040090    -0.70135076    -0.89144751
 H        1.98040096    -0.70135088     0.89144735
 H       -1.97269882     0.79421369    -0.88611669
 H       -1.97269896     0.79421363     0.88611666
 H       -2.67080291    -0.57813254    -0.00000012
          13
 Trimethylamine
 N       -0.00000000     0.00002028    -0.34105896
 C       -0.00003410    -1.38809517     0.08464427
 C        1.20216620     0.69401157     0.08465544
 C       -1.20213210     0.69407062     0.08465543
 H       -0.00003719    -1.50712281     1.18677799
 H        0.88639545    -1.89743431    -0.30754867
 H       -0.88648848    -1.89739086    -0.30754896
 H        1.30542361     0.75338744     1.18679649
 H        1.20004742     1.71638284    -0.30745147
 H        2.08643337     0.18102732    -0.30769399
 H       -1.30538668     0.75345136     1.18679649
 H       -2.08642448     0.18112994    -0.30769414
 H       -1.19996297     1.71644189    -0.30745123
           9
  Furan
 O       -1.12834589    -0.00000002    -0.00000000
 C       -0.31998445     1.09153747     0.00000000
 C       -0.31998442    -1.09153748     0.00000000
 C        0.98619403     0.71751390    -0.00000000
 C        0.98619405    -0.71751387    -0.00000000
 H       -0.82176571     2.04547837     0.00000000
 H       -0.82176566    -2.04547839     0.00000000
 H        1.84314841     1.37301932     0.00000000
 H        1.84314844    -1.37301928     0.00000000
           9
     Thiophene
 S        1.14831962    -0.00000050    -0.00000000
 C       -0.05181130    -1.24022936     0.00000000
 C       -0.05181394     1.24023455     0.00000000
 C       -1.31271374    -0.71320652     0.00000000
 C       -1.31271199     0.71320312    -0.00000000
 H        0.24441844    -2.27837427     0.00000000
 H        0.24440456     2.27838252     0.00000000
 H       -2.21177562    -1.31712500     0.00000000
 H       -2.21178218     1.31711119    -0.00000000
          10
       Pyrrole
 H        2.12347458     0.00000003     0.00000000
 N        1.11913284     0.00000002    -0.00000000
 C        0.33079321     1.12312764     0.00000000
 C        0.33079324    -1.12312763     0.00000000
 C       -0.98236269     0.71203661     0.00000000
 C       -0.98236267    -0.71203664    -0.00000000
 H        0.76807799     2.10902181     0.00000000
 H        0.76807806    -2.10902179     0.00000000
 H       -1.84649900     1.35905300    -0.00000000
 H       -1.84649896    -1.35905306     0.00000000
          11
      Pyridine
 N        1.38917585     0.00000001    -0.00000000
 C       -1.41089661    -0.00000001     0.00000000
 C        0.69319638    -1.13980714     0.00000000
 C        0.69319636     1.13980716    -0.00000000
 C       -0.69937407     1.19622494     0.00000000
 C       -0.69937405    -1.19622495    -0.00000000
 H       -2.49641249    -0.00000002    -0.00000000
 H        1.27838714    -2.05736934     0.00000000
 H        1.27838711     2.05736936    -0.00000000
 H       -1.20781145     2.15452284     0.00000000
 H       -1.20781141    -2.15452286    -0.00000000
          11
     Methyl acetate
 C        0.46065928     0.13139141     0.00000002
 O        0.33549410     1.32918582     0.00000001
 O       -0.58102016    -0.72639185     0.00000006
 C        1.77148094    -0.62006708    -0.00000003
 C       -1.87574331    -0.11622186    -0.00000005
 H        2.59699394     0.09064435     0.00000072
 H        1.83359045    -1.26567704     0.88072500
 H        1.83359105    -1.26567574    -0.88072598
 H       -2.59192692    -0.93845939     0.00000007
 H       -2.00956410     0.50740806     0.88792332
 H       -2.00956408     0.50740778    -0.88792362
          15
      2-Methylpropan-2-ol
 C        0.00740307    -0.00000000    -0.02724422
 O       -0.21054525    -0.00000003     1.38845666
 C       -1.39415424    -0.00000027    -0.64250788
 C        0.77991297     1.26414087    -0.43313460
 C        0.77991346    -1.26414058    -0.43313458
 H        0.65070879     0.00000016     1.81830280
 H       -1.34122718    -0.00000027    -1.73526147
 H       -1.94925089     0.88558474    -0.32000093
 H       -1.94925056    -0.88558550    -0.32000092
 H        0.91827423     1.31898376    -1.51806625
 H        1.77475529     1.27617322     0.02863908
 H        0.24184002     2.15835029    -0.10541643
 H        0.91827468    -1.31898346    -1.51806623
 H        1.77475581    -1.27617251     0.02863906
 H        0.24184088    -2.15835020    -0.10541634
          14
       Aniline
 C       -0.94470613     0.00000000    -0.00363242
 C       -0.22826992    -1.20592542    -0.00347948
 C       -0.22826991     1.20592543    -0.00347946
 C        1.16234394    -1.20046829    -0.00064669
 C        1.16234395     1.20046829    -0.00064669
 C        1.87102710    -0.00000001     0.00069135
 N       -2.34053671     0.00000002     0.05437780
 H       -2.77951496     0.83384600    -0.30754956
 H       -2.77951492    -0.83384630    -0.30754883
 H        1.69567808    -2.14638091    -0.00217380
 H        1.69567809     2.14638090    -0.00217378
 H        2.95544473    -0.00000001     0.00177718
 H       -0.77040186    -2.14779949    -0.00229720
 H       -0.77040185     2.14779950    -0.00229712
          13
     Butan-2-one
 H        2.11358337     0.62356358     0.87987140
 C        2.04215248    -0.02099751     0.00005335
 H        2.11352508     0.62388623    -0.87952969
 C        0.72717324    -0.79705102    -0.00006325
 H        2.89605361    -0.70449877    -0.00009145
 C       -0.50855476     0.09704648    -0.00001906
 H        0.65845587    -1.46413778     0.87083678
 H       -2.66043674     0.11928691    -0.00007730
 H       -1.94322109    -1.26095045     0.87995184
 H       -1.94320145    -1.26123370    -0.87966446
 H        0.65851111    -1.46392560    -0.87113237
 O       -0.42529804     1.30316844    -0.00001885
 C       -1.85289515    -0.61387814     0.00004025
          14
 1,4-Dioxane
 H       -1.26773073     2.02357734     0.20396288
 H       -1.26773076    -2.02357729     0.20396297
 C        0.73105876     1.16815911     0.21860463
 C        0.73105875    -1.16815912     0.21860462
 H        1.26773073    -2.02357732    -0.20396293
 C       -0.73105876    -1.16815912    -0.21860460
 C       -0.73105873     1.16815912    -0.21860462
 H        0.78428368     1.22557442     1.31874701
 H        0.78428369    -1.22557446     1.31874699
 O        1.38925677    -0.00000001    -0.24297060
 H       -0.78428369    -1.22557449    -1.31874698
 H       -0.78428362     1.22557446    -1.31874700
 O       -1.38925679     0.00000002     0.24297058
 H        1.26773076     2.02357731    -0.20396287
          13
   Thiolane
 H       -0.04333802     1.69944666    -1.17251288
 S        1.24316813     0.00000000    -0.00000005
 C       -0.01620281    -1.34234597     0.13936867
 C       -1.35460614    -0.71717215    -0.27095417
 C       -1.35460622     0.71717210     0.27095405
 C       -0.01620281     1.34234601    -0.13936846
 H        0.27682360     2.17258652     0.50613755
 H       -0.04333816    -1.69944632     1.17251319
 H        0.27682367    -2.17258667    -0.50613706
 H       -1.43324895    -0.69853979    -1.36410666
 H       -2.19725900    -1.30269808     0.11214436
 H       -1.43324929     0.69853972     1.36410652
 H       -2.19725901     1.30269801    -0.11214465
          14
      2-Chloro-2-methylpropane
Cl        1.38045272     0.00008825    -0.00000001
 C       -0.47240415     0.00003421    -0.00000000
 C       -0.92091502     1.46035184    -0.00001403
 C       -0.92062511    -0.73029730    -1.26473133
 C       -0.92062509    -0.73027298     1.26474538
 H       -2.01666191     1.50389134    -0.00001438
 H       -2.01635271    -0.75240319    -1.30253243
 H       -2.01635269    -0.75237815     1.30254692
 H       -0.55621496     1.98440230    -0.88684166
 H       -0.55621484     1.98441938     0.88680345
 H       -0.55548940    -1.76017971    -1.27497477
 H       -0.55587750    -0.22425339    -2.16193481
 H       -0.55587747    -0.22421181     2.16193912
 H       -0.55548938    -1.76015519     1.27500862
          14
     Pyrrolidine
 H        0.73192872    -2.07343890    -0.32927144
 H        2.12914980    -0.00000023    -0.01399447
 C        0.42729545     1.16160209     0.19467030
 C       -1.04486460     0.77833730    -0.06387807
 C       -1.04486460    -0.77833722    -0.06387850
 C        0.42729525    -1.16160206     0.19467062
 N        1.15963956    -0.00000012    -0.31098367
 H        0.58348285     1.32977697     1.27669586
 H        0.73192877     2.07343867    -0.32927231
 H       -1.37448419     1.16046959    -1.03330073
 H       -1.70842422     1.19870352     0.69600920
 H       -1.70842484    -1.19870394     0.69600795
 H       -1.37448331    -1.16046891    -1.03330170
 H        0.58348227    -1.32977643     1.27669633
          15
       Ethoxyethane
 H       -3.30914861    -0.16424869    -0.00000001
 C       -2.37566937     0.40676652    -0.00000009
 H       -2.35981140     1.04793975    -0.88604357
 C       -1.17867331    -0.53091625     0.00000009
 H       -2.35981143     1.04794006     0.88604316
 H       -1.20407147    -1.18908041    -0.88625801
 H       -1.20407161    -1.18908027     0.88625829
 O        0.00000001     0.24255499     0.00000012
 C        1.17867332    -0.53091627    -0.00000011
 C        2.37566936     0.40676653    -0.00000000
 H        1.20407148    -1.18908018    -0.88625840
 H        1.20407161    -1.18908054     0.88625791
 H        3.30914863    -0.16424863    -0.00000016
 H        2.35981142     1.04793975     0.88604349
 H        2.35981132     1.04794009    -0.88604324
          16
   1,1-Dimethoxyethane
 H        1.16331326    -1.47755425    -1.16567160
 C        0.87053894    -1.66797108    -0.13011635
 C        0.03919780    -0.51625192     0.42261558
 H       -0.34233858    -0.76655731     1.42497848
 H        1.76797860    -1.80864869     0.47787558
 H        0.28000428    -2.58713399    -0.11080127
 O        0.76863555     0.67066445     0.64701294
 O       -1.03476631    -0.32132312    -0.46129848
 C        1.42865229     1.21078940    -0.48468608
 C       -2.04475990     0.53044571     0.04457330
 H        1.74709360     2.21887202    -0.20793074
 H       -2.81706176     0.60356694    -0.72475221
 H        2.31808574     0.62820571    -0.76124316
 H        0.76098944     1.27097723    -1.35235555
 H       -2.49221978     0.11672362     0.96129988
 H       -1.65835310     1.53183228     0.26879332
          15
       2-Methylpropan-2-thiol
 C       -0.42833494    -0.00487860    -0.00000000
 S        1.43370949     0.01349473     0.00000000
 C       -0.84499567     1.47392101    -0.00000024
 C       -0.94668278    -0.70638553    -1.26219027
 C       -0.94668278    -0.70638512     1.26219050
 H        1.61208194    -1.32116898     0.00000011
 H       -1.93815099     1.54763303    -0.00000020
 H       -0.47073710     1.99365039    -0.88710720
 H       -0.47073702     1.99365069     0.88710652
 H       -2.04360913    -0.68091010    -1.28199244
 H       -0.63721162    -1.75594513    -1.28947841
 H       -0.57411222    -0.21908674    -2.16683508
 H       -2.04360913    -0.68090973     1.28199264
 H       -0.63721156    -1.75594470     1.28947901
 H       -0.57411227    -0.21908600     2.16683515
          16
      (Ethyldisulfanyl)ethane
 H       -3.87397428    -1.44476871     0.54088320
 H       -3.35500343    -0.93055168    -1.07192897
 H       -3.79972988     0.27983867     0.14302627
 C       -3.30651237    -0.68527849    -0.00655367
 H       -1.81349936    -0.39993773     1.55500461
 H       -1.37393280    -1.61960930     0.34344825
 C       -1.86232732    -0.65365798     0.49386228
 S       -0.93030816     0.63225475    -0.44141583
 S        0.93030836     0.63225457     0.44141577
 C        1.86232691    -0.65365885    -0.49386180
 C        3.30651240    -0.68527810     0.00655327
 H        1.81349769    -0.39993931    -1.55500420
 H        1.37393268    -1.61960997    -0.34344556
 H        3.87397398    -1.44476912    -0.54088278
 H        3.35500409    -0.93054981     1.07192893
 H        3.79972955     0.27983890    -0.14302886
          16
     2-Methylpropan-2-amine
 C       -1.26189730     0.58947304     0.65016021
 C       -0.00000835    -0.00522266     0.00748860
 C        1.25410050     0.60475435     0.65109526
 C        0.00937412    -1.53681233     0.19031640
 N       -0.00189187     0.39291728    -1.41425806
 H        0.01092306    -1.82159927     1.24890867
 H       -0.87374738    -1.98884098    -0.27588974
 H        0.89828138    -1.97774069    -0.27553144
 H        1.26224365     1.69000914     0.51703498
 H        1.29472054     0.38222553     1.72211505
 H        2.16455202     0.20061656     0.19272370
 H       -1.30105361     0.36647967     1.72116600
 H       -1.28317165     1.67457196     0.51626459
 H       -2.16706357     0.17448408     0.19103587
 H       -0.81020464    -0.01436313    -1.87879440
 H        0.81212488    -0.00387956    -1.87790704
          17
       Tetramethylsilane
 C        1.23900262     1.42452302    -0.00005468
Si        0.00005740     0.00003012     0.00000000
 C        0.93024858    -1.64282322     0.00008330
 C       -1.08467529     0.10920250     1.54136013
 C       -1.08464884     0.10906116    -1.54138874
 H        0.73208277     2.39581054    -0.00010365
 H        1.88627515     1.39137362    -0.88339355
 H        1.88625989     1.39145472     0.88329841
 H        0.23961348    -2.49334107     0.00011641
 H        1.57108006    -1.73962156     0.88344115
 H        1.57109514    -1.73970257    -0.88325474
 H       -1.81692421    -0.70513195     1.57350693
 H       -1.64066217     1.05272592     1.57299022
 H       -0.48602750     0.04947552     2.45700167
 H       -1.81689718    -0.70527626    -1.57347346
 H       -0.48598533     0.04925026    -2.45701453
 H       -1.64063521     1.05258166    -1.57311487
          12
 2-Methylthiophene
 H       -2.60887128     0.67099939    -0.00000001
 S       -0.20147293     1.15052537     0.00000000
 C        0.82124575    -0.25659997     0.00000001
 H        0.49163022    -2.38571868     0.00000001
 H       -2.09900012    -1.91832571    -0.00000001
 C       -1.64087821     0.19289761    -0.00000000
 C       -1.34645324    -1.13920642    -0.00000000
 C        0.05805569    -1.39208598     0.00000001
 C        2.31557506    -0.13684912    -0.00000001
 H        2.76584560    -1.13345075     0.00000030
 H        2.68533290     0.39752078     0.88229661
 H        2.68533293     0.39752025    -0.88229693
          13
  1-Methyl-1H-pyrrole
 H       -2.47302732     0.00000027    -1.06169862
 N       -0.66242318    -0.00000000     0.03528282
 C        0.13525518    -1.11761662     0.01266631
 H       -2.49880507    -0.88577403     0.47965362
 H       -2.49880510     0.88577374     0.47965409
 C        0.13525517     1.11761662     0.01266632
 C       -2.10800940    -0.00000000    -0.02745816
 C        1.45028688    -0.71121773    -0.01525223
 H       -0.30430147    -2.10327948     0.02073884
 C        1.45028687     0.71121774    -0.01525223
 H       -0.30430149     2.10327948     0.02073883
 H        2.31267309    -1.36071068    -0.02039912
 H        2.31267308     1.36071069    -0.02039912
          16
       Oxane
 O       -1.36203524    -0.00000068     0.24761056
 C        1.49165012     0.00000060    -0.22473085
 C       -0.73011874     1.17645961    -0.22477246
 C       -0.73011753    -1.17646020    -0.22477278
 C        0.73215779     1.25795265     0.22287727
 C        0.73215886    -1.25795196     0.22287757
 H       -0.78345458     1.21475380    -1.32810481
 H       -1.31449405     2.01470153     0.16722288
 H       -0.78345283    -1.21475384    -1.32810517
 H       -1.31449226    -2.01470280     0.16722194
 H        0.76156445     1.33983731     1.31659799
 H        1.19441449     2.16446414    -0.18528306
 H        0.76156513    -1.33983610     1.31659833
 H        1.19441645    -2.16446322    -0.18528225
 H        2.51311126     0.00000113     0.17078651
 H        1.57787774     0.00000049    -1.32044119
          16
      Pentan-3-one
 H       -3.45294600     0.52914796    -0.00000035
 C       -2.55344159    -0.09316413     0.00000010
 H       -2.57975812    -0.74133808     0.87967740
 C       -1.29596804     0.77366820    -0.00000028
 H       -2.57975792    -0.74133908    -0.87967647
 H       -1.27603829     1.44330086     0.87119556
 H       -1.27603828     1.44330000    -0.87119678
 C        0.00000000    -0.03139716     0.00000003
 O        0.00000000    -1.24112902     0.00000003
 C        1.29596804     0.77366820     0.00000032
 C        2.55344159    -0.09316413    -0.00000019
 H        1.27603833     1.44329995     0.87119686
 H        1.27603823     1.44330091    -0.87119547
 H        2.57975802    -0.74133807    -0.87967750
 H        2.57975801    -0.74133909     0.87967636
 H        3.45294600     0.52914796     0.00000016
          17
 Propan-2-yl acetate
 H        2.30370230     0.85721707     1.52792414
 C        2.38552954     0.75231646     0.44220139
 H        3.31570062     0.24641197     0.18601661
 C        1.21505774    -0.04376063    -0.09017762
 H        2.37782398     1.76030937     0.01771635
 O        1.30037254    -1.07931723    -0.70216730
 O        0.05197480     0.56653447     0.20997262
 C       -1.16934964    -0.07342389    -0.24424393
 C       -1.58004566    -1.15749914     0.74780423
 C       -2.19957103     1.03822812    -0.38648293
 H       -0.95703807    -0.53031041    -1.21517425
 H       -0.81154527    -1.93114771     0.80855665
 H       -1.73573934    -0.72916831     1.74334714
 H       -2.51476244    -1.62718239     0.42538007
 H       -3.14478097     0.62949234    -0.75623004
 H       -2.38692790     1.51971868     0.57854780
 H       -1.85421544     1.80061435    -1.09011785
          16
 Thiane
 S        1.43824400    -0.00000004    -0.16510542
 C       -1.78792935     0.00000017     0.16254475
 C        0.35197989     1.38191951     0.34119619
 C        0.35197980    -1.38191963     0.34119593
 C       -1.05414851     1.28277094    -0.25714631
 C       -1.05414882    -1.28277088    -0.25714605
 H        0.30463168     1.41233761     1.43614274
 H        0.86168525     2.29011556     0.00828686
 H        0.30463195    -1.41233823     1.43614249
 H        0.86168501    -2.29011558     0.00828606
 H       -0.98232967     1.32637627    -1.35053990
 H       -1.63588846     2.15732478     0.06225449
 H       -0.98233045    -1.32637671    -1.35053965
 H       -1.63588880    -2.15732447     0.06225539
 H       -2.79652613     0.00000024    -0.26597246
 H       -1.91646479     0.00000032     1.25452630
          18
    2-Methoxy-2-methylpropane
 H       -2.50259990    -0.58537444    -0.00000027
 H       -1.41602941    -1.67866265     0.88534003
 H       -1.41602965    -1.67866109    -0.88534278
 H       -0.37652482     0.27937136     2.15971882
 H        0.22040673     1.69875486     1.27656602
 H       -1.50916775     1.35897924     1.32345884
 O        0.80073929    -0.74030484    -0.00000052
 C       -0.41168518     0.02658598     0.00000001
 C       -0.52030378     0.89354814     1.26550480
 C       -1.50898878    -1.04326463    -0.00000081
 C       -0.52030369     0.89355003    -1.26550348
 H        0.22040665     1.69875694    -1.27656332
 H       -1.50916775     1.35898100    -1.32345705
 H       -0.37652440     0.27937463    -2.15971839
 C        2.02335448    -0.04408845    -0.00000001
 H        2.81059408    -0.80336026    -0.00000056
 H        2.15703469     0.58634796     0.89095281
 H        2.15703471     0.58634925    -0.89095192
          12
    1,3-Difluorobenzene
 F       -2.34147474    -0.92906459     0.00000000
 C       -1.18755077    -0.25644021    -0.00000000
 C        1.21299957     1.13266340     0.00000000
 C       -0.00000000    -0.97676591    -0.00000000
 C       -1.21299956     1.13266340    -0.00000000
 C        0.00000000     1.81808717    -0.00000000
 C        1.18755077    -0.25644021    -0.00000000
 H       -0.00000001    -2.05931364    -0.00000000
 H       -2.16457594     1.65014842    -0.00000000
 H        0.00000000     2.90284066     0.00000000
 F        2.34147474    -0.92906459     0.00000000
 H        2.16457595     1.65014841     0.00000000
          12
    1,4-Difluororbenzene
 C        1.37294071    -0.00000000    -0.00000000
 C        0.69639608     1.21320883    -0.00000000
 C       -0.69639608     1.21320883    -0.00000000
 C       -1.37294071     0.00000001    -0.00000000
 C       -0.69639608    -1.21320882    -0.00000000
 C        0.69639607    -1.21320883    -0.00000000
 F        2.71111633    -0.00000000     0.00000000
 F       -2.71111633    -0.00000000     0.00000000
 H        1.25983469     2.13899936    -0.00000000
 H       -1.25983468     2.13899938    -0.00000000
 H       -1.25983469    -2.13899936    -0.00000000
 H        1.25983468    -2.13899937    -0.00000000
          12
     Fluorobenzene
 F       -2.20152384     0.00000000     0.00000000
 C       -0.86319722    -0.00000000     0.00000000
 C       -0.18951813     1.21459032    -0.00000000
 C       -0.18951813    -1.21459032    -0.00000000
 C        1.20391909     1.20608889    -0.00000000
 C        1.20391909    -1.20608889    -0.00000000
 C        1.90331426     0.00000000     0.00000000
 H       -0.75689692     2.13828299    -0.00000000
 H       -0.75689692    -2.13828300    -0.00000000
 H        1.74271142     2.14809296    -0.00000000
 H        1.74271142    -2.14809296    -0.00000000
 H        2.98794061     0.00000000     0.00000000
          21
    2-(propan-2-yloxy)propane
 O        0.00000005     0.00000077     0.50706882
 C        1.20045469     0.14281192    -0.24398160
 C       -1.20045458    -0.14281168    -0.24398139
 C        2.18218052     0.91127063     0.63645221
 C       -2.18217957    -0.91127133     0.63645254
 C        1.75036427    -1.22622209    -0.65899217
 C       -1.75036539     1.22622183    -0.65899194
 H        1.00184743     0.73569474    -1.15102987
 H       -1.00184689    -0.73569436    -1.15102963
 H        1.02923100    -1.77882361    -1.26913622
 H       -1.02923233     1.77882415    -1.26913553
 H        2.66850365    -1.11577173    -1.24578532
 H       -2.66850441     1.11577068    -1.24578550
 H        1.97536728    -1.82534187     0.22930225
 H       -1.97536937     1.82534122     0.22930250
 H        1.77412841     1.89069990     0.90024662
 H       -1.77412646    -1.89070022     0.90024684
 H        2.36742122     0.35870611     1.56331695
 H       -2.36742068    -0.35870704     1.56331734
 H        3.13778937     1.05511278     0.12273679
 H       -3.13778836    -1.05511441     0.12273727
           6
       Bromoethene
Br        0.60796987     0.03414080     0.00000103
 C       -1.21083743    -0.52354153    -0.00001517
 C       -2.22934750     0.32153721     0.00000224
 H       -1.30290322    -1.60164914     0.00003425
 H       -2.09831737     1.39706707    -0.00003325
 H       -3.24449734    -0.06360119     0.00007199
           8
 Bromoethane
 C       -2.23121670     0.41566577    -0.00000000
 C       -1.18841303    -0.68601537    -0.00000000
Br        0.64759528     0.04832407    -0.00000000
 H       -3.23097180    -0.03571341     0.00000029
 H       -2.14059908     1.04830838     0.88635416
 H       -2.14059945     1.04830806    -0.88635444
 H       -1.24058493    -1.31296960     0.88927161
 H       -1.24058495    -1.31296962    -0.88927159
          11
  2-Bromopropane
Br       -0.85258718    -0.00001116    -0.01860043
 C        1.10101847    -0.00000260     0.40618013
 C        1.72827967    -1.27455564    -0.13639497
 C        1.72816229     1.27460663    -0.13638924
 H        1.65947186     1.31243029    -1.22728338
 H        1.24621863     2.16529126     0.27210534
 H        2.78956180     1.29835158     0.14080035
 H        1.65890130    -1.31279818    -1.22723001
 H        1.24695405    -2.16528272     0.27273822
 H        2.78987233    -1.29767403     0.14009578
 H        1.10640527    -0.00002064     1.49696956
          12
    Bromobenzene
 C        0.26941502     0.00000001     0.00000000
 C        3.04144826    -0.00000000    -0.00000000
 C        0.94879358    -1.21440946     0.00000000
 C        0.94879359     1.21440947     0.00000000
 C        2.34278340    -1.20560781    -0.00000000
 C        2.34278341     1.20560780     0.00000000
Br       -1.64088785    -0.00000000    -0.00000000
 H        4.12629216    -0.00000001    -0.00000000
 H        0.39898982    -2.14782808     0.00000000
 H        0.39898984     2.14782810    -0.00000000
 H        2.88000433    -2.14857827    -0.00000000
 H        2.88000434     2.14857826    -0.00000000
          20
       Bromohexane
 C       -0.81604249     0.81032182     0.00000449
 C        0.36362984    -0.14856371     0.00000245
 C        1.70178810     0.60800452     0.00000081
 C        2.91476673    -0.33041518     0.00000346
 C        4.25638048     0.41150732    -0.00000628
 C        5.46340041    -0.53153343     0.00000063
Br       -2.54649314    -0.14554623    -0.00000103
 H        6.40558623     0.02550191    -0.00000847
 H        5.45928749    -1.17943355    -0.88368044
 H        5.45929285    -1.17941379     0.88369620
 H       -0.84009148     1.44044504    -0.88926820
 H       -0.84009370     1.44043873     0.88928157
 H        0.30364378    -0.79995507     0.87915182
 H        0.30364139    -0.79995426    -0.87914732
 H        1.75108156     1.26622673    -0.87833391
 H        1.75108139     1.26623132     0.87833210
 H        2.86344796    -0.98967756     0.87756469
 H        2.86344219    -0.98969008    -0.87754804
 H        4.30533964     1.07041055    -0.87716498
 H        4.30534301     1.07042773     0.87713934
          11
  1,2-Dibromopropane
 C       -0.46664113    -0.50915769    -0.39314464
 C        0.44979808     0.46763495     0.31919743
 C        0.36684729     1.90849348    -0.15424553
Br       -2.36296745    -0.12689663     0.03397646
Br        2.30139138    -0.22375600     0.01296613
 H       -0.30447314    -1.53416312    -0.06986967
 H       -0.38268010    -0.43604174    -1.47653206
 H        0.32504885     0.38965483     1.39888676
 H        1.08958305     2.53229542     0.37492314
 H       -0.63800659     2.29605217     0.04119202
 H        0.56483535     1.98053931    -1.22741155
          15
 (1R,2R)-1,2-dibromocyclopentane
 C        0.00076888    -2.25437466     0.00001249
 C        0.46083730     0.08448828     0.60736287
 C       -0.46094891     0.08431160    -0.60731613
 C        0.33864709    -1.32274958     1.19647595
 C       -0.33854576    -1.32299766    -1.19628121
Br        2.32164474     0.42278354    -0.05248684
Br       -2.32178194     0.42262091     0.05244511
 H        0.84387830    -2.90234732    -0.24874678
 H       -0.84122669    -2.90384634     0.24862485
 H        1.23557592    -1.62044238     1.74035146
 H       -1.23577900    -1.62116460    -1.73939008
 H       -0.48828434    -1.30673943     1.91397325
 H        0.48776574    -1.30672683    -1.91448238
 H        0.28790396     0.89836236     1.30545500
 H       -0.28812291     0.89809395    -1.30554124
           5
 Bromodifluoromethane
Br        0.92030335    -0.00000233     0.01723893
 C       -1.00339412     0.00000045    -0.39823669
 F       -1.56535606     1.08357733     0.12937291
 F       -1.56537878    -1.08356629     0.12937624
 H       -1.10051326    -0.00003129    -1.48581366
          13
 Phenol
 C        0.91951264    -0.00196214     0.00000000
 C        0.21871906    -1.21012417     0.00000000
 C       -1.17456413    -1.20294420     0.00000000
 C       -1.87578807     0.00026658    -0.00000000
 C       -1.16753053     1.20253167     0.00000000
 C        0.22291300     1.20911948     0.00000000
 O        2.28119080     0.05599912    -0.00000000
 H        2.63453931    -0.83888657    -0.00000001
 H        0.76332104    -2.15150566     0.00000000
 H       -1.71062097    -2.14690844    -0.00000000
 H       -2.96023912     0.00256064    -0.00000001
 H       -1.70242331     2.14723847    -0.00000000
 H        0.78598130     2.13582268     0.00000000
          11
      (Ethenyloxy)ethene
 O       -0.00000943     0.31189528    -0.00000002
 C        1.17016420    -0.38413065     0.00000001
 C       -1.17016367    -0.38414820    -0.00000001
 C        2.35193484     0.22125716     0.00000000
 C       -2.35192619     0.22126121     0.00000002
 H        1.06005291    -1.46732973     0.00000004
 H       -1.06004631    -1.46734808    -0.00000004
 H        3.25792927    -0.36937326     0.00000003
 H       -3.25795043    -0.36932087     0.00000001
 H        2.43662281     1.30106957    -0.00000003
 H       -2.43656804     1.30107896     0.00000005
          13
       Oxolane
 O        1.20365523     0.00000056     0.00000055
 C        0.38856968    -1.16221477     0.13400790
 C        0.38856870     1.16221487    -0.13400878
 C       -1.04104492    -0.73542620    -0.22213268
 C       -1.04104527     0.73542551     0.22213305
 H        0.77928870    -1.94683075    -0.52423923
 H        0.44247052    -1.53299666     1.16941954
 H        0.77928736     1.94683236     0.52423673
 H        0.44246861     1.53299505    -1.16942112
 H       -1.20310476    -0.80628083    -1.30331066
 H       -1.80116321    -1.34317247     0.27502107
 H       -1.20310408     0.80628007     1.30331119
 H       -1.80116442     1.34317129    -0.27501999
          14
 Cyclopentanone
 C        0.85416273    -0.00000000    -0.00000002
 O        2.05724213    -0.00000001     0.00000005
 C       -0.04617703    -1.23700303     0.12743730
 C       -0.04617702     1.23700302    -0.12743742
 C       -1.45596412     0.73928617     0.22703211
 C       -1.45596417    -0.73928615    -0.22703203
 H        0.00514355    -1.56646233     1.17416187
 H        0.00514346     1.56646218    -1.17416204
 H        0.33041795    -2.06006437    -0.48455680
 H        0.33041801     2.06006444     0.48455655
 H       -1.60878929     0.79257283     1.31164995
 H       -1.60878952    -0.79257282    -1.31164984
 H       -2.25115976     1.32435260    -0.24161216
 H       -2.25115975    -1.32435255     0.24161237
          12
       Quinone
 C        1.44520483    -0.00000000     0.00000000
 C       -1.44520492    -0.00000000    -0.00000000
 O        2.66273508     0.00000000    -0.00000004
 O       -2.66273506     0.00000000    -0.00000004
 C        0.66981568    -1.26756732     0.00000003
 C        0.66981568     1.26756732     0.00000003
 C       -0.66981565     1.26756727     0.00000002
 C       -0.66981565    -1.26756727     0.00000002
 H        1.25945459    -2.17912694     0.00000003
 H        1.25945460     2.17912694     0.00000003
 H       -1.25945455     2.17912684     0.00000002
 H       -1.25945454    -2.17912684     0.00000002
          10
      Pyrimidine
 C        0.00000006    -1.27865323    -0.00000000
 C       -0.00000006     1.38154636     0.00000000
 N       -1.19555643    -0.68621452     0.00000000
 N        1.19555649    -0.68621442    -0.00000000
 C       -1.18238721     0.64901896    -0.00000000
 C        1.18238715     0.64901908     0.00000000
 H        0.00000011    -2.36679404     0.00000000
 H       -0.00000012     2.46547426     0.00000000
 H       -2.15122954     1.14483169    -0.00000000
 H        2.15122942     1.14483190     0.00000000
          11
 Methanesulfonylmethane
 S       -0.00000000    -0.12573192     0.00000001
 O        0.00000007    -0.84176790    -1.25658863
 O       -0.00000007    -0.84176772     1.25658874
 C       -1.40840916     0.99051952    -0.00000013
 C        1.40840916     0.99051952    -0.00000000
 H       -2.29356825     0.35160340     0.00000012
 H        2.29356825     0.35160341    -0.00000009
 H       -1.38864506     1.60412216     0.90180679
 H       -1.38864525     1.60412173    -0.90180734
 H        1.38864519     1.60412189     0.90180710
 H        1.38864510     1.60412200    -0.90180703
          12
    Chlorobenzene
 C       -0.42419610     0.00000000    -0.00000000
 C        2.34882459    -0.00000000     0.00000000
Cl       -2.17662468    -0.00000000     0.00000000
 C        0.25638909     1.21426181    -0.00000000
 C        0.25638908    -1.21426181    -0.00000000
 H        3.43362659    -0.00000000     0.00000000
 C        1.64983461    -1.20564962     0.00000000
 C        1.64983461     1.20564962     0.00000000
 H       -0.29782173     2.14523353    -0.00000000
 H       -0.29782173    -2.14523353    -0.00000000
 H        2.18734663    -2.14839517     0.00000000
 H        2.18734664     2.14839516     0.00000000
          10
       Butanedinitrile
 C        1.87849875    -0.17060500    -0.00000004
 N        2.97454652     0.19467614    -0.00000007
 C        0.48336416    -0.60586404     0.00000010
 H        0.30200737    -1.23005510     0.88065426
 H        0.30200723    -1.23005525    -0.88065391
 C       -0.48336410     0.60586385     0.00000008
 H       -0.30200722     1.23005498     0.88065416
 C       -1.87849873     0.17060495     0.00000003
 H       -0.30200719     1.23005496    -0.88065401
 N       -2.97454660    -0.19467590    -0.00000011
          10
      Pyrazine
 H       -1.25479163    -2.06474002    -0.00000000
 N        1.40496427     0.00000001     0.00000000
 N       -1.40496427    -0.00000001     0.00000000
 C        0.69727277    -1.13090004     0.00000000
 C        0.69727275     1.13090006    -0.00000000
 C       -0.69727277     1.13090004     0.00000000
 C       -0.69727275    -1.13090006    -0.00000000
 H        1.25479166    -2.06474000     0.00000000
 H        1.25479163     2.06474002    -0.00000000
 H       -1.25479166     2.06474000     0.00000000
          11
  2,5-Dihydrothiophene
 S       -1.20627438     0.00000303    -0.00000930
 C        0.04688543    -1.35179066     0.00001105
 C        0.04689325     1.35179028     0.00002377
 C        1.38284427    -0.66443405     0.00001388
 C        1.38285501     0.66442726    -0.00002510
 H       -0.08971157    -1.98494650     0.88375883
 H       -0.08970740     1.98496790    -0.88370741
 H       -0.08967462    -1.98488564    -0.88378695
 H       -0.08965980     1.98487288     0.88383330
 H        2.28952110    -1.26243677    -0.00001628
 H        2.28954068     1.26241735    -0.00006730
           9
      But-3-yn-2-one
 H        0.95035496     1.79124723    -0.88029150
 C        1.22818576     1.20134643     0.00000000
 H        2.30220198     1.00986501     0.00000158
 C        0.47717517    -0.11378559     0.00000006
 H        0.95035249     1.79124905     0.88028948
 O        1.02356692    -1.19384906    -0.00000003
 C       -0.97571005    -0.00069962     0.00000003
 C       -2.17516627     0.10366137    -0.00000002
 H       -3.23615507     0.17951213    -0.00000011
          11
    (2E)-but-2-enal
 H        3.09831773     0.16417000    -0.87791297
 C        2.53820498    -0.18130052     0.00000001
 H        2.53135180    -1.27404019    -0.00000015
 C        1.15575241     0.38538715    -0.00000001
 H        3.09831758     0.16416974     0.87791319
 C        0.01704395    -0.31820503    -0.00000002
 H        1.08289193     1.47427502     0.00000001
 H        0.00796188    -1.40559135    -0.00000003
 C       -1.29009704     0.35254741    -0.00000000
 O       -2.35742157    -0.21603148     0.00000001
 H       -1.23019568     1.46665588    -0.00000001
           3
           Hydrogen cyanide
 C       -0.55728620    -0.00000001    -0.00000000
 N        0.59450859     0.00000000     0.00000000
 H       -1.62478888     0.00000003     0.00000001
          12
 1,2,3,5-Tetrafluorobenzene
 F        2.39293320     0.00000000     0.00000000
 C        1.06429343     0.00000000    -0.00000000
 C        0.35383059     1.19792368    -0.00000000
 F        1.03674682     2.33814247     0.00000000
 C       -1.03435002     1.21715895    -0.00000000
 H       -1.57230783     2.15607360    -0.00000000
 C       -1.70300370    -0.00000001    -0.00000000
 F       -3.03650497    -0.00000000     0.00000000
 C       -1.03435002    -1.21715896    -0.00000000
 H       -1.57230782    -2.15607361     0.00000000
 C        0.35383059    -1.19792368    -0.00000000
 F        1.03674683    -2.33814246     0.00000000
          11
 1,1,1,2,3,3,3-Heptafluoropropane
 F       -0.00000109     1.82152806    -0.11274065
 F       -2.33944165     0.52610904    -0.52708097
 F       -1.35607037    -1.40265030    -0.46436648
 F       -1.36581520    -0.12661822     1.28811273
 F        2.33944174     0.52612209    -0.52706400
 F        1.35608014    -1.40264329    -0.46438459
 F        1.36580617    -0.12663720     1.28811349
 C        0.00000009     0.52821645    -0.54247688
 C       -1.28880642    -0.13842948    -0.04044432
 C        1.28880674    -0.13842899    -0.04044441
 H       -0.00000027     0.49057386    -1.63722527
          11
 1,1,1,2,3,3-Hexafluoropropane
 F       -1.35618378    -1.10592630    -0.96392003
 C       -1.15780062    -0.09494555    -0.10076237
 C        0.19457465     0.55773905    -0.39566694
 C        1.35347370    -0.43766611    -0.32487872
 F        1.52652824    -0.85484105     0.94582035
 F        2.48127042     0.19344152    -0.72286788
 F        0.39780178     1.55831715     0.50830580
 F       -1.22259914    -0.57794470     1.13645458
 F       -2.14395371     0.78882405    -0.25868909
 H        0.15142012     0.97209415    -1.40996198
 H        1.18026021    -1.30654403    -0.97163253
           8
 1,1,1,2-Tetrachloroethane
Cl       -1.92384535     0.00000030     0.99413842
Cl       -0.31137017    -1.46060931    -0.95517848
Cl       -0.31136981     1.46060904    -0.95517885
Cl        2.38438140    -0.00000002     0.41032431
 C       -0.37734928    -0.00000001     0.06803289
 C        0.74203284    -0.00000001     1.11555609
 H        0.64290694    -0.89410281     1.73019487
 H        0.64290693     0.89410282     1.73019483
           8
 1,1,1,2-Tetrafluoroethane
 C        0.38843202     0.02384185    -0.00000000
 C       -0.90938037     0.81961070    -0.00000005
 H       -0.93740308     1.44877046    -0.89612853
 H       -0.93740308     1.44877055     0.89612836
 F       -1.96447356    -0.04789740    -0.00000002
 F        0.48294558    -0.75529527     1.08031885
 F        1.42708518     0.87202733    -0.00000016
 F        0.48294553    -0.75529559    -1.08031863
          18
 1,2,3,6-Tetrahydrobenzaldehyde
 C        1.97833866    -0.04188633     0.32012217
 C        0.55906139    -0.00910957    -0.20150558
 C       -0.19417889     1.19936897     0.39452611
 C       -1.62329875     1.28364052    -0.16035534
 C       -2.31084585    -0.05673705    -0.16432715
 C       -1.66516786    -1.21150695    -0.00628630
 C       -0.17095606    -1.32033226     0.15912146
 O        2.97235676     0.06139536    -0.34998881
 H        2.04696336    -0.16918241     1.42928233
 H        0.61359323     0.09673294    -1.29049449
 H        0.34992397     2.12630554     0.18410660
 H       -0.23338558     1.09164611     1.48651452
 H       -1.60758527     1.69374230    -1.18098945
 H       -2.20727156     1.99889132     0.43253285
 H       -3.38943890    -0.05735008    -0.30372718
 H       -2.22077996    -2.14655564     0.00124671
 H        0.06586398    -1.60722117     1.19629681
 H        0.21396887    -2.13723698    -0.46394687
          11
 1,1,1,3,3,3-Hexafluoropropane
 F       -1.37161311    -1.08074565    -0.68103436
 C       -1.27944476    -0.00000001     0.10057824
 C       -0.00000000     0.00000005     0.92461273
 C        1.27944476     0.00000001     0.10057823
 F        1.37161300     1.08074545    -0.68103465
 F        2.33833678     0.00000056     0.92377150
 F        1.37161347    -1.08074602    -0.68103378
 F       -1.37161335     1.08074583    -0.68103408
 F       -2.33833678    -0.00000020     0.92377149
 H       -0.00000002     0.88766109     1.56010964
 H        0.00000002    -0.88766091     1.56010976
          14
 1,2,3-Propanetriol
 C        1.23550048    -0.10165367     0.71842847
 O        1.43076768    -0.94930281    -0.40526436
 C        0.00419195     0.79254602     0.50767275
 O        0.05766171     1.37258898    -0.79140444
 C       -1.30923632     0.01101884     0.63773976
 O       -1.41313035    -0.98219052    -0.38261198
 H        0.60462244    -1.44522166    -0.50847027
 H        2.13658493     0.51569857     0.79543634
 H        1.13535618    -0.67420306     1.65277301
 H        0.01008460     1.60054108     1.25262490
 H        0.67437616     0.81716246    -1.28895896
 H       -1.35763562    -0.51682946     1.59606052
 H       -2.15898136     0.70571641     0.58535840
 H       -1.41140826    -0.49018811    -1.21294854
          11
 1,1,1,3,3-Pentafluoropropane
 F        2.12439538    -0.70069929    -0.63005243
 F        1.26854660    -0.20211634     1.29625401
 F        1.17322049     1.21738277    -0.33250873
 F       -2.52847616    -0.80152808    -0.08921236
 F       -1.59809358     1.18247542    -0.07701661
 C       -0.22136507    -0.69691318    -0.46635143
 C        1.09655000    -0.08273911    -0.03308159
 C       -1.41674633    -0.11346692     0.27190552
 H       -0.17423053    -1.77067243    -0.27032836
 H       -0.35314824    -0.53907569    -1.53957727
 H       -1.31104817    -0.16709016     1.36219545
          12
 1,2,3-Trichlorobenzene
 C        0.00000000     2.56569543     0.00000000
 C        1.20578628     1.87430982     0.00000000
 C        1.20497164     0.48178164     0.00000000
 C        0.00000000    -0.23679627     0.00000000
 C       -1.20497163     0.48178164     0.00000000
 C       -1.20578627     1.87430982     0.00000000
Cl       -2.73334782    -0.34711018    -0.00000000
Cl       -0.00000001    -1.96550221     0.00000000
Cl        2.73334782    -0.34711019    -0.00000000
 H        0.00000000     3.65001914     0.00000000
 H        2.15303965     2.39914282     0.00000000
 H       -2.15303965     2.39914281     0.00000000
           8
 1,1,1-Trichloroethane
 C       -0.00006095     0.00000669     1.82984819
 H       -0.69765251    -0.75750121     2.19270761
 H       -0.30728873     0.98287008     2.19276535
 H        1.00471683    -0.22539276     2.19280298
 C       -0.00001086     0.00003040     0.31047110
Cl        0.50276003    -1.61065456    -0.30801167
Cl       -1.64625224     0.36993453    -0.30804727
Cl        1.14352333     1.24070799    -0.30800963
          11
 1,2,3-Trichloropropane
 C       -0.94764147     0.66774351    -0.60120385
 C        0.09842810     0.65416708     0.50648836
 C        0.51040420    -0.72217405     1.01022363
Cl        1.12561705    -1.81334208    -0.28355650
Cl        1.53639677     1.58031167    -0.09974193
Cl       -2.51377798    -0.00484095     0.00583083
 H       -1.14778178     1.68667691    -0.92654949
 H       -0.63775668     0.05559057    -1.44675870
 H       -0.26846906     1.21959524     1.36692376
 H        1.30193612    -0.63300145     1.75295246
 H       -0.35717006    -1.21632332     1.44974502
           8
 1,1,1-Trichlorofluoroethane
Cl       -1.81820971     0.00000011     0.63532549
Cl        0.21514492    -1.45883149    -0.88965203
Cl        0.21514502     1.45883133    -0.88965222
 F        2.08373777     0.00000007     0.99610983
 C       -0.11168022    -0.00000000     0.08785569
 C        0.76710969     0.00000004     1.34501172
 H        0.53636071    -0.89825781     1.92726927
 H        0.53636066     0.89825787     1.92726927
           8
 1,1,1-Trifluoroethane
 C       -1.56171103     0.00047655    -0.00034131
 H       -1.92491600     1.00661320    -0.21669824
 H       -1.92551974    -0.31514318     0.97898555
 H       -1.92526130    -0.68976915    -0.76352134
 C       -0.05169621     0.00003177    -0.00001823
 F        0.44188357     0.83772557     0.92592033
 F        0.44224718     0.38272601    -1.18841663
 F        0.44133916    -1.22086289     0.26278885
          12
 1,2,4,5-Tetrafluorobenzene
 C        0.00000000     1.39855127    -0.00000000
 C        1.19737213     0.69650417    -0.00000000
 C        1.19737212    -0.69650417    -0.00000000
 C        0.00000000    -1.39855127    -0.00000000
 C       -1.19737213    -0.69650417    -0.00000000
 C       -1.19737213     0.69650417    -0.00000000
 F       -2.35753956     1.34872527     0.00000000
 F       -2.35753956    -1.34872527     0.00000000
 F        2.35753955    -1.34872527     0.00000000
 F        2.35753956     1.34872527     0.00000000
 H        0.00000000     2.48139794    -0.00000000
 H        0.00000000    -2.48139794    -0.00000000
          11
 1,1,2,2,3-Pentafluoropropane
 C       -1.09930380    -0.14916191     0.30746928
 C        0.37246135    -0.52874508     0.08897563
 C        1.13331166     0.33264732    -0.91164000
 F        0.38915815    -1.80681614    -0.37231312
 F        0.98579236    -0.50487093     1.29309654
 F       -1.71826094    -0.12953844    -0.89597089
 F       -1.18355999     1.07440707     0.85862465
 F        1.20838222     1.62005295    -0.45521847
 H       -1.59202015    -0.88365025     0.95737171
 H        2.14090595    -0.08525295    -1.01998938
 H        0.61513549     0.30615796    -1.87533761
          12
 1,2,4-Trichlorobenzene
 C       -1.31047582     1.49625555    -0.00000000
 C        0.05332184     1.76272743    -0.00000000
 C        0.98234639     0.72278646    -0.00000000
 C        0.53418559    -0.60288524    -0.00000000
 C       -0.83229455    -0.87981872    -0.00000000
 C       -1.74057091     0.17224088    -0.00000000
Cl       -3.45007005    -0.18065539     0.00000000
Cl        1.64845734    -1.93508878    -0.00000000
Cl        2.67602755     1.10728976     0.00000000
 H       -2.03056355     2.30498683    -0.00000000
 H        0.41072300     2.78549125    -0.00000000
 H       -1.17371760    -1.90659344    -0.00000000
           8
 1,1,2,2-Tetrabromoethane
Br        2.25710515     0.52443996    -0.84900982
 C        0.59223057    -0.48007667    -0.59195118
 H        0.51864826    -1.13510957    -1.45615985
Br        0.68742187    -1.64813763     0.95761546
 C       -0.59223054     0.48007667    -0.59195119
 H       -0.51864822     1.13510956    -1.45615986
Br       -0.68742190     1.64813764     0.95761545
Br       -2.25710512    -0.52443996    -0.84900984
          12
 1,2,4-Trifluorobenzene
 C       -1.59422743     0.03082240     0.00000000
 C       -0.66805569     1.06801600     0.00000000
 C        0.68039035     0.74481205     0.00000000
 C        1.09379808    -0.58719688     0.00000000
 C        0.15412140    -1.60615192     0.00000000
 C       -1.20654137    -1.30159330     0.00000000
 H       -0.98503752     2.10330466     0.00000000
 F        1.59894466     1.70750276     0.00000000
 F        2.39862393    -0.86100353    -0.00000000
 F       -2.89485762     0.33498859    -0.00000000
 H        0.49974636    -2.63340719     0.00000000
 H       -1.95913690    -2.08033626     0.00000000
           8
 1,1,2,2-Tetrachloroethane
Cl       -1.61717858     1.46134621     0.03341186
 C       -0.66985579     0.00005196    -0.37701114
Cl       -1.61738029    -1.46116750     0.03336325
 C        0.66985599    -0.00003861     0.37701115
Cl        1.61738708     1.46116431    -0.03341112
Cl        1.61717172    -1.46134900    -0.03336399
 H       -0.50939485     0.00005517    -1.45292739
 H        0.50939506    -0.00000662     1.45292728
          14
  1,2-Benzenediol
 C       -1.91900902    -0.68935318    -0.00000000
 C       -1.92059305     0.70184669     0.00000000
 C       -0.70927442     1.39740841     0.00000000
 C        0.49010593     0.69837298     0.00000000
 C        0.49501808    -0.70571051     0.00000000
 C       -0.71351867    -1.39236814    -0.00000000
 O        1.67046359    -1.38826618     0.00000000
 O        1.73213910     1.28442646    -0.00000000
 H       -2.85594999    -1.23595927    -0.00000000
 H       -2.85503643     1.25209060     0.00000000
 H       -0.69607136     2.48480268     0.00000000
 H       -0.69043094    -2.47667982    -0.00000000
 H        2.38402189    -0.73872613     0.00000000
 H        1.64045863     2.24107072    -0.00000000
           8
 1,1,2,2-Tetrafluoroethane
 F       -1.36219000    -1.09686575     0.06988174
 F       -1.36215161     1.09689445     0.06988119
 F        1.36218994     1.09686578    -0.06988160
 F        1.36215165    -1.09689443    -0.06988133
 C       -0.68734128     0.00000674    -0.33367520
 C        0.68734129    -0.00000680     0.33367520
 H       -0.60095862     0.00000163    -1.42777020
 H        0.60095865    -0.00000184     1.42777021
          24
 2‐[2‐(2‐hydroxyethoxy)ethoxy]ethanol
 O       -3.82470875    -0.48030344    -0.10372148
 C       -2.61598698    -1.21002816    -0.16459810
 C       -1.46345208    -0.42889996     0.44933827
 O       -1.37332724     0.77967008    -0.28977181
 C       -0.56651116     1.78792594     0.27289106
 C        0.87005450     1.36115627     0.56300235
 O        2.03695374    -1.88262433    -0.02564415
 C        2.91726159    -0.86019595     0.40503780
 C        2.74296285     0.35030378    -0.51010358
 O        1.42422811     0.83220276    -0.61579801
 H       -3.60618454     0.39839825    -0.43510489
 H       -2.35459163    -1.47095084    -1.20258365
 H       -2.76854084    -2.14273008     0.38926077
 H       -1.68354932    -0.21345581     1.50839552
 H       -0.52782754    -1.00169360     0.38286671
 H       -1.00298614     2.16690148     1.21384359
 H       -0.56575598     2.60245813    -0.45835152
 H        0.88199471     0.62355316     1.37848014
 H        1.43495581     2.24301908     0.91507510
 H        2.15958548    -2.64734110     0.54310369
 H        2.72840153    -0.58531967     1.45436490
 H        3.97272279    -1.17138768     0.33861775
 H        3.43247931     1.14154265    -0.16678744
 H        3.02801941     0.06684198    -1.52822183
          30
 2,5,8,11-Tetraoxadodecane
 C       -6.48214741    -0.31498156    -0.00000017
 O       -5.29238965     0.43321555    -0.00000026
 C       -4.13748135    -0.37017353     0.00000036
 C       -2.93095768     0.55695643     0.00000017
 O       -1.77442031    -0.24607423     0.00000036
 C       -0.57778198     0.49503489     0.00000028
 C        0.57778174    -0.49503119    -0.00000033
 O        1.77442054     0.24607715    -0.00000039
 C        2.93095698    -0.55695486    -0.00000025
 C        4.13748207     0.37017325    -0.00000035
 O        5.29238883    -0.43321805     0.00000027
 C        6.48214814     0.31497661     0.00000028
 H       -7.31505472     0.39276865    -0.00000063
 H       -6.56121580    -0.95745424    -0.89172637
 H       -6.56121615    -0.95745347     0.89172656
 H       -4.10393951    -1.02255271     0.88829721
 H       -4.10393911    -1.02255351    -0.88829587
 H       -2.96395683     1.20833530    -0.88824521
 H       -2.96395684     1.20833574     0.88824522
 H       -0.51044376     1.14390291    -0.88824962
 H       -0.51044330     1.14390236     0.88825055
 H        0.51044323    -1.14389922     0.88824955
 H        0.51044278    -1.14389866    -0.88825057
 H        2.96395528    -1.20833385     0.88824508
 H        2.96395531    -1.20833417    -0.88824534
 H        4.10394144     1.02255251    -0.88829718
 H        4.10394099     1.02255322     0.88829594
 H        7.31505400    -0.39277530     0.00000106
 H        6.56121838     0.95744818    -0.89172655
 H        6.56121765     0.95744928     0.89172638
           8
 1,1,2-Trichlorethane
Cl        0.44181286     1.63272908     0.06427817
 C        0.40204074    -0.10281037    -0.35828022
 H        0.24759835    -0.16489436    -1.43285164
Cl        1.99076186    -0.87731686    -0.01373363
 C       -0.66615193    -0.85798833     0.41800723
 H       -0.58251277    -1.92322741     0.20289100
 H       -0.56466548    -0.68241729     1.48838224
Cl       -2.31601505    -0.34585295    -0.07848853
          12
 1,2-Dibromobenzene
 C       -0.69643753    -3.08841876    -0.00000000
 C        0.69642043    -3.08840987     0.00000000
 C        1.39177308    -1.88406914     0.00000000
 C        0.69875431    -0.67273734    -0.00000000
 C       -0.69879401    -0.67275472    -0.00000000
 C       -1.39181047    -1.88408239    -0.00000000
Br       -1.71190060     0.93368056     0.00000000
Br        1.71191558     0.93365420    -0.00000000
 H       -1.24666551    -4.02314954    -0.00000000
 H        1.24665335    -4.02313855     0.00000000
 H        2.47503838    -1.87133251     0.00000000
 H       -2.47507763    -1.87136410    -0.00000000
           6
 1,1,2-Trichloroethene
Cl       -2.27261933    -0.37411682     0.00000000
 C       -0.64217902    -0.92920971    -0.00000001
 C        0.42155836    -0.12397828    -0.00000000
Cl        2.01850976    -0.80146611     0.00000000
Cl        0.34502289     1.59476452    -0.00000000
 H       -0.52755558    -2.00434779    -0.00000001
           8
 1,2-Dibromoethane
Br        2.33168033    -0.02244127    -0.00000000
 C        0.45705807     0.60086796     0.00000002
 H        0.34141656     1.21173722     0.89289641
 H        0.34141654     1.21173723    -0.89289637
 C       -0.45705808    -0.60086797     0.00000002
 H       -0.34141656    -1.21173724    -0.89289637
 H       -0.34141657    -1.21173723     0.89289641
Br       -2.33168033     0.02244128    -0.00000000
           8
 1,1,2-Trifluoroethane
 C       -0.92156062     0.00000025     0.71453900
 F       -1.58037767    -0.00000002    -0.48483937
 C        0.57732914     0.00000001     0.47370442
 F        0.93225695     1.09494844    -0.23886510
 H       -1.19520613    -0.89505750     1.28701075
 H       -1.19520591     0.89505840     1.28701024
 H        1.13290838     0.00000002     1.42303918
 F        0.93225663    -1.09494864    -0.23886491
           8
 1,2-Dichloro-1,1,2-trifluoroethane
Cl       -2.10258981     0.34923005    -0.26160424
Cl        2.20870009    -0.19546289    -0.13880533
 F       -0.43037297    -1.56965646    -0.52964578
 F       -0.38180094    -0.57282231     1.39447756
 F        0.52253039     1.72794499     0.18129939
 C       -0.49963289    -0.39050258     0.08454474
 C        0.60651895     0.54272094    -0.44584397
 H        0.50561739     0.66657804    -1.52542163
          12
 1,2-Dichlorobenzene
 C        2.46728534    -0.69667008    -0.00000000
 C        2.46730773     0.69662445     0.00000000
 C        1.26333009     1.39259925     0.00000000
 C        0.05302157     0.69946952     0.00000000
 C        0.05299796    -0.69945752     0.00000000
 C        1.26329086    -1.39261733    -0.00000000
Cl       -1.43235141    -1.60525791     0.00000000
Cl       -1.43232139     1.60527822    -0.00000000
 H        3.40242004    -1.24604163    -0.00000000
 H        3.40245788     1.24597113    -0.00000000
 H        1.24495278     2.47595655     0.00000000
 H        1.24490230    -2.47597490    -0.00000000
          32
 1,1,3,3-Tetraethylurea 
 C        2.57909979    -1.31722117     1.45891782
 C        1.60601128    -0.14228948     1.27917542
 N        1.07376459     0.00075071    -0.08016313
 C        2.04207874     0.01227310    -1.17947670
 C        3.00793416     1.19587905    -1.09634616
 C       -0.19225395    -0.49576039    -0.39633161
 O       -0.40445480    -1.14004438    -1.41433121
 N       -1.20509364    -0.19949028     0.51080695
 C       -1.30813135     1.11465178     1.15735028
 C       -1.35433370     2.31138108     0.19757043
 C       -2.44361657    -0.96701944     0.35084138
 C       -3.43319419    -0.42759684    -0.68905659
 H        3.50244135    -1.18766077     0.88788322
 H        2.85415851    -1.40179576     2.51526895
 H        2.11565229    -2.25933675     1.14969637
 H        2.09547708     0.79021681     1.58880803
 H        0.75980360    -0.30077075     1.94644624
 H        2.60608880    -0.92980940    -1.22307711
 H        1.46389385     0.05790582    -2.10262498
 H        3.64605616     1.15392422    -0.20770709
 H        3.66588639     1.19744100    -1.97099325
 H        2.46351668     2.14537342    -1.07629139
 H       -0.48576773     1.26269282     1.86420750
 H       -2.22134630     1.08961124     1.76069183
 H       -0.43357108     2.36837739    -0.38887910
 H       -1.45087137     3.24202972     0.76738337
 H       -2.19788759     2.24364804    -0.49394042
 H       -2.15426927    -1.98161258     0.07012009
 H       -2.92400642    -1.01951231     1.33582889
 H       -2.95019484    -0.36987467    -1.66666532
 H       -4.29416009    -1.10062811    -0.76590660
 H       -3.81340042     0.56252329    -0.41818471
           8
 1,2-Dichlorethane
 C        0.48586586     0.58253561    -0.00000000
Cl        2.17736498    -0.05649236     0.00000000
 C       -0.48586586    -0.58253562    -0.00000000
 H       -0.37429929    -1.19942112     0.89105818
 H       -0.37429929    -1.19942113    -0.89105819
 H        0.37429929     1.19942112    -0.89105819
 H        0.37429928     1.19942112     0.89105818
Cl       -2.17736497     0.05649236     0.00000000
          20
 1,1,3,3-Tetramethylurea
 C       -2.38694231    -0.52991993    -0.36906786
 N       -1.17483511     0.22118508    -0.08643857
 C        0.00000003    -0.51967997     0.00000004
 O        0.00000016    -1.74086966     0.00000007
 N        1.17483508     0.22118521     0.08643863
 C        2.38694236    -0.52991983     0.36906764
 C        1.38487658     1.43300173    -0.69231043
 C       -1.38487679     1.43300155     0.69231050
 H       -3.10737683     0.12426433    -0.87253579
 H       -2.85486786    -0.91980126     0.54716273
 H       -2.14757420    -1.37514440    -1.01259969
 H        3.10737757     0.12426497     0.87253385
 H        2.85486678    -0.91980259    -0.54716292
 H        2.14757474    -1.37514334     1.01260092
 H        0.44854895     1.76697260    -1.13730855
 H        2.09675136     1.24229327    -1.50887404
 H        1.79313407     2.24363620    -0.07492999
 H       -1.79313400     2.24363612     0.07492999
 H       -0.44854932     1.76697233     1.13730903
 H       -2.09675195     1.24229301     1.50887375
          11
 1,2-Dichloropropane
 C        0.42628533    -1.73247431     0.15252423
 C        0.45469672    -0.29158705    -0.33098760
Cl        2.10551008     0.42972435    -0.01716598
 C       -0.54274113     0.63416206     0.35549674
Cl       -2.24173862     0.17031807    -0.06872070
 H        0.61495635    -1.78458917     1.22868735
 H        1.18547860    -2.32483267    -0.36213611
 H       -0.55650041    -2.16692986    -0.05237013
 H        0.32587307    -0.23518135    -1.41290575
 H       -0.41329939     1.66476587     0.02979288
 H       -0.45712016     0.57620395     1.44106113
          12
 1,2-Difluorobenzene
 C        0.74805547    -1.39788176     0.00000000
 C        1.95360812    -0.69633854    -0.00000000
 C        1.95359884     0.69635715    -0.00000000
 C        0.74803227     1.39787483     0.00000000
 C       -0.44831612     0.69712794     0.00000000
 C       -0.44831282    -0.69716140     0.00000000
 H        2.89005753    -1.24303700    -0.00000000
 H        2.89005041     1.24305287    -0.00000000
 H        0.71595151     2.48157769     0.00000000
 F       -1.61456202     1.34308179    -0.00000000
 F       -1.61457944    -1.34306844    -0.00000000
 H        0.71600200    -2.48158600     0.00000000
           8
 1,2-Difluoroethane
 C       -0.55693823    -0.51887084    -0.00000020
 C        0.55693823     0.51887084    -0.00000020
 H        0.48678606     1.15395867     0.89138690
 F       -1.76801731     0.13694777     0.00000016
 F        1.76801731    -0.13694777     0.00000016
 H        0.48678646     1.15395842    -0.89138750
 H       -0.48678606    -1.15395868     0.89138689
 H       -0.48678646    -1.15395841    -0.89138751
           8
 1,1-Dibromoethane
Br        1.61748455    -0.26795640    -0.02510941
 C        0.00000002     0.73445528     0.45913520
 C        0.00000014     2.10844501    -0.17613411
Br       -1.61748458    -0.26795636    -0.02510941
 H       -0.00000008     0.76143624     1.54457739
 H        0.00000302     2.03658445    -1.26546876
 H       -0.89075068     2.65848945     0.14182634
 H        0.89074821     2.65849129     0.14183090
           8
 1,1-Dichloro-1-fluoroethane
Cl       -1.46814956    -0.65567888    -0.05048061
Cl        1.46814958    -0.65567885    -0.05048060
 F       -0.00000003     1.04804495     1.15968885
 C       -0.00000001     0.39181772    -0.00976833
 C       -0.00000001     1.36591976    -1.16903704
 H        0.00000007     0.82975418    -2.11775971
 H        0.89266980     1.99259474    -1.10223394
 H       -0.89266990     1.99259464    -1.10223404
          20
 1,2-Dimethoxybenzene
 C       -0.15353896     0.55718300    -0.05483782
 C        0.10495047    -0.82414025    -0.19640221
 C        1.41481839    -1.28480688    -0.14823727
 C        2.47971184    -0.40379230     0.04484595
 C        2.22302986     0.95203530     0.19964688
 C        0.91278883     1.43387065     0.15058783
 O       -0.90066705    -1.71606335    -0.45628097
 C       -1.82349330    -1.94578949     0.60284145
 O       -1.45859740     0.93401275    -0.14233737
 C       -1.76511758     2.31002900    -0.04764469
 H       -2.52529403    -2.70003801     0.23953381
 H       -1.30911439    -2.33250738     1.49296366
 H       -2.37021675    -1.03525256     0.86600055
 H        1.57799151    -2.34987875    -0.27485390
 H        3.49635559    -0.78038676     0.07736775
 H        3.03838101     1.65097874     0.35527461
 H        0.73114066     2.49532490     0.26398182
 H       -2.84758283     2.38853000    -0.16344230
 H       -1.47558088     2.72558837     0.92661942
 H       -1.27448758     2.88829851    -0.84123788
          16
 1,2-Dimethoxyethane
 C        2.97153185    -0.16796546    -0.00000044
 O        1.72557039     0.48198113     0.00000084
 C        0.63922447    -0.41248573    -0.00000031
 C       -0.63922447     0.41248572    -0.00000038
 O       -1.72557040    -0.48198113     0.00000078
 C       -2.97153185     0.16796547    -0.00000040
 H        3.74497127     0.60440146     0.00000114
 H        3.10216457    -0.80209499    -0.89169165
 H        3.10216455    -0.80209861     0.89168821
 H        0.65898009    -1.06541361    -0.88824087
 H        0.65897911    -1.06541473     0.88823945
 H       -0.65898003     1.06541352    -0.88824100
 H       -0.65897915     1.06541480     0.88823932
 H       -3.74497128    -0.60440144     0.00000126
 H       -3.10216464     0.80209500    -0.89169161
 H       -3.10216446     0.80209864     0.89168825
           8
 1,1-Dichloroethane
 C       -0.00000001     1.81718890    -0.15523335
 H       -0.89100223     2.35518472     0.18000392
 H        0.89100220     2.35518474     0.18000391
 H       -0.00000002     1.77355224    -1.24613034
 C       -0.00000000     0.42100947     0.43350238
 H        0.00000000     0.42003550     1.52096533
Cl       -1.47802227    -0.48352171    -0.05689409
Cl        1.47802227    -0.48352170    -0.05689409
           6
 1,1-Dichloroethene
 C        0.00000000     1.80831689     0.00000000
 H        0.93237528     2.35797697    -0.00000000
 H       -0.93237528     2.35797697    -0.00000000
 C       -0.00000000     0.48175988    -0.00000000
Cl        1.45814410    -0.46089307     0.00000000
Cl       -1.45814410    -0.46089307     0.00000000
          13
 2,2-Dimethyloxirane
 O       -0.99722135    -0.00000003     0.74506035
 C        0.18284593     0.00000000    -0.07202987
 C       -1.15917747     0.00000005    -0.67471041
 C        0.98368924    -1.28362585    -0.02758223
 C        0.98368927     1.28362584    -0.02758219
 H       -1.56265034    -0.91904865    -1.09992552
 H       -1.56265029     0.91904881    -1.09992541
 H        0.32197174    -2.15323036    -0.02985227
 H        1.65762089    -1.35343264    -0.88854233
 H        1.59624552    -1.32240244     0.88007399
 H        0.32197171     2.15323031    -0.02985096
 H        1.59624650     1.32240184     0.88007342
 H        1.65762001     1.35343323    -0.88854295
          13
  2-Ethyloxirane
 C        0.93630774    -0.65564136    -0.19913963
 C        2.08799448     0.33652696     0.00444530
 H        1.82091542     1.32020899    -0.39313104
 H        2.32413994     0.45685673     1.06755031
 H        2.99601867    -0.00226886    -0.50312447
 H        1.21417047    -1.64190443     0.19549493
 C       -0.33357951    -0.20278771     0.48029420
 H        0.73555212    -0.78304524    -1.26907361
 C       -1.66463742    -0.43374865    -0.09358573
 H       -0.26705280    -0.09289828     1.56585446
 H       -2.53451330    -0.51177072     0.55806773
 O       -1.05564273     0.85617088    -0.15505779
 H       -1.75286318    -0.95444676    -1.04703966
          12
 1,2-Ethanediamine
 N        1.92848570    -0.07027272     0.00000003
 H        2.04542911    -0.67178137     0.81099448
 H        2.04542912    -0.67178160    -0.81099426
 C        0.58212412     0.50440416    -0.00000004
 H        0.49004245     1.15804185    -0.87822312
 H        0.49004241     1.15804190     0.87822299
 C       -0.58212412    -0.50440415    -0.00000004
 H       -0.49004239    -1.15804190     0.87822299
 H       -0.49004245    -1.15804185    -0.87822312
 N       -1.92848570     0.07027272     0.00000003
 H       -2.04542912     0.67178141     0.81099446
 H       -2.04542915     0.67178154    -0.81099429
           8
 1,1-Difluoroethane
 C        1.46806677     0.00000020    -0.10236496
 H        1.98378590    -0.88994112     0.26658998
 H        1.98378586     0.88994133     0.26659046
 H        1.48871577     0.00000049    -1.19522325
 C        0.03249746     0.00000001     0.37015805
 H       -0.06447634    -0.00000000     1.46458729
 F       -0.61691495    -1.09598557    -0.10586011
 F       -0.61691526     1.09598540    -0.10586011
          10
 1,2-Ethanedithiol
 C        0.67210854    -0.96578695     0.36421311
 C       -0.67210855    -0.96578694    -0.36421311
 S       -1.79980797     0.40875827     0.07807695
 S        1.79980797     0.40875826    -0.07807695
 H        1.13708599     1.37597349     0.58260830
 H        0.53119173    -0.97495028     1.44691160
 H        1.22849632    -1.86893400     0.09132475
 H       -1.22849632    -1.86893400    -0.09132475
 H       -0.53119174    -0.97495028    -1.44691159
 H       -1.13708596     1.37597349    -0.58260828
          15
   1,2,3,4,5-Pentafluoro-6-methylbenzene
 F       -2.55531501     0.95043744     0.00000049
 C       -1.29555839     0.51276858    -0.00000022
 C       -0.25460495     1.43988415     0.00000045
 C       -0.53817654     2.91917073    -0.00000065
 C        1.04209442     0.93168776    -0.00000024
 F        2.08555114     1.76257963     0.00000070
 C        1.30030456    -0.43707896    -0.00000003
 F        2.54970129    -0.88709288     0.00000019
 C        0.23844289    -1.33555317    -0.00000025
 F        0.47034141    -2.64126885    -0.00000069
 C       -1.07040683    -0.85903612     0.00000016
 F       -2.08702141    -1.71314161     0.00000033
 H        0.39197418     3.48741392     0.00013655
 H       -1.12176317     3.20510727    -0.88066179
 H       -1.12200322     3.20505871     0.88051532
          12
 1,2,3,4,5-Pentafluorobenzene
 C       -1.19534006    -0.99184583    -0.00000000
 C       -0.00000000    -1.69698057    -0.00000000
 C        1.19534006    -0.99184583    -0.00000000
 C        1.20892470     0.40038878     0.00000000
 C        0.00000000     1.09265036    -0.00000000
 C       -1.20892470     0.40038878    -0.00000000
 F        2.35613546    -1.63998278    -0.00000000
 F        2.35503759     1.06925618     0.00000000
 F       -0.00000000     2.41776997    -0.00000000
 F       -2.35503759     1.06925619    -0.00000000
 F       -2.35613546    -1.63998279     0.00000000
 H       -0.00000000    -2.77928298    -0.00000000
          12
 1,2,3,4-Tetrafluorobenzene
 F        1.35616288    -1.78451467    -0.00000000
 C        0.69576553    -0.63391054    -0.00000000
 C       -0.69576045    -0.63391259     0.00000000
 F       -1.35615400    -1.78451877     0.00000000
 C       -1.38458246     0.57856904     0.00000000
 F       -2.71585348     0.55031825     0.00000000
 C       -0.69717242     1.78194548    -0.00000000
 H       -1.26020130     2.70723255    -0.00000000
 C        0.69716187     1.78194807    -0.00000000
 H        1.26019084     2.70723350    -0.00000000
 C        1.38457864     0.57857662     0.00000000
 F        2.71585101     0.55032552     0.00000000
          12
 1,3,5-Trichlorobenzene
Cl        2.70416544    -1.56195617     0.00000000
Cl        0.00063061     3.12284296     0.00000000
Cl       -2.70479604    -1.56086394     0.00000000
 C        1.19289685    -0.68905511    -0.00000000
 C        0.00027818     1.37758840    -0.00000000
 C       -1.19317504    -0.68857328    -0.00000000
 C        1.21758578     0.70264493    -0.00000000
 C       -0.00028388    -1.40580938    -0.00000000
 C       -1.21730191     0.70313661    -0.00000000
 H        2.15431200     1.24323998    -0.00000000
 H       -0.00050228    -2.48733544     0.00000000
 H       -2.15380974     1.24410993     0.00000000
          12
 1,3,5-Trifluorobenzene
 C        1.11861443     0.85461474     0.00000001
 C       -0.17591852     1.35826347    -0.00000001
 C       -1.29942707     0.54143666    -0.00000001
 C       -1.08830059    -0.83148315    -0.00000002
 C        0.18082215    -1.39612406    -0.00000003
 C        1.26422076    -0.52679130    -0.00000002
 F        2.49488518    -1.03952439     0.00000002
 F       -2.14773349    -1.64082363     0.00000002
 F       -0.34715981     2.68040889     0.00000001
 H        1.97832266     1.51137536     0.00000003
 H       -2.29808563     0.95750652     0.00000003
 H        0.31978306    -2.46903359    -0.00000002
          12
    1,3,5-Trioxane
 O       -0.24044112     1.32071618    -0.22789473
 C        1.01280331     0.85940730     0.21196203
 O        1.26401204    -0.45211844    -0.22810965
 C        0.23794471    -1.30671069     0.21204103
 O       -1.02353685    -0.86864625    -0.22796852
 C       -1.25077342     0.44734501     0.21182381
 H       -1.30562219     0.46680738     1.31779600
 H       -2.19271670     0.78429246    -0.22354413
 H        0.41714914    -2.29117743    -0.22275266
 H        0.24843683    -1.36314833     1.31804814
 H        1.77562628     1.50685424    -0.22306203
 H        1.05688851     0.89664606     1.31796006
          12
 1,3-Dibromobenzene
 C       -1.21215415    -1.80276733    -0.00000000
 C       -0.00000000    -2.48937315    -0.00000000
 C        1.21215414    -1.80276733     0.00000000
 C        1.19341627    -0.41136384     0.00000000
 C       -0.00000000     0.30553867     0.00000000
 C       -1.19341627    -0.41136384     0.00000000
 H        0.00000000    -3.57443120    -0.00000000
 H        2.15407202    -2.33694272     0.00000000
Br        2.84185053     0.54651374    -0.00000000
 H       -0.00000001     1.38728576     0.00000000
Br       -2.84185053     0.54651374    -0.00000000
 H       -2.15407202    -2.33694273    -0.00000000
          12
 1,3-Dichloro-2-propanol
Cl        2.76303677    -0.00046108    -0.22879374
 C        1.24284250    -0.75604276     0.36661194
 C        0.00000000     0.01770384    -0.09528611
 C       -1.24284249    -0.75604283     0.36661186
Cl       -2.76303676    -0.00046108    -0.22879372
 O       -0.00000004     1.35481070     0.33229245
 H        1.23226046    -1.78136889    -0.00747552
 H        1.31017592    -0.77878136     1.45797822
 H        0.00000003     0.06352363    -1.18898359
 H       -1.23226044    -1.78136891    -0.00747572
 H       -1.31017591    -0.77878156     1.45797814
 H       -0.00000008     1.38031651     1.29549674
          12
 1,3-Dichlorobenzene
 C        1.21203021    -1.43637869    -0.00000000
 C        0.00000000    -2.12251160     0.00000000
 C       -1.21203020    -1.43637870     0.00000000
 C       -1.19387517    -0.04443329    -0.00000000
 C       -0.00000000     0.67145368    -0.00000000
 C        1.19387517    -0.04443329    -0.00000000
 H        0.00000001    -3.20742880     0.00000000
 H       -2.15643446    -1.96628889     0.00000000
Cl       -2.70532755     0.83475734     0.00000000
 H        0.00000000     1.75335837    -0.00000000
Cl        2.70532754     0.83475734     0.00000000
 H        2.15643446    -1.96628889    -0.00000000
          11
 1,3-Dichloropropane
Cl       -2.75042237     0.28224335     0.00000006
 C       -1.25356043    -0.73028405    -0.00000031
 H       -1.31200097    -1.36217025     0.88818577
 H       -1.31200092    -1.36216962    -0.88818683
 C        0.00000001     0.14077698     0.00000001
 H        0.00000023     0.78851888    -0.88112636
 H       -0.00000020     0.78851888     0.88112638
 C        1.25356043    -0.73028406     0.00000031
 H        1.31200095    -1.36216966     0.88818682
 H        1.31200096    -1.36217025    -0.88818579
Cl        2.75042236     0.28224335    -0.00000006
          14
      1,3-Dioxane
 C       -1.24319499    -0.66661630     0.21968621
 O       -1.16937030     0.67703363    -0.23681481
 C       -0.00000002     1.30206478     0.21744170
 O        1.16937032     0.67703364    -0.23681479
 C        1.24319498    -0.66661632     0.21968620
 C       -0.00000000    -1.44677297    -0.21810053
 H       -1.32973341    -0.68241740     1.32051284
 H       -2.16075393    -1.08888666    -0.19858462
 H        2.16075392    -1.08888666    -0.19858467
 H        1.32973344    -0.68241744     1.32051281
 H       -0.00000001     2.31681642    -0.18658372
 H       -0.00000001     1.33052861     1.32600589
 H        0.00000001    -2.45203435     0.21856091
 H       -0.00000001    -1.54511923    -1.30869505
          11
    1,3-Dioxolane
 O        1.14611320     0.26462023    -0.22069625
 C        0.67882064    -1.02595063     0.13901978
 C       -0.85580981    -0.91373272    -0.02576873
 O       -1.09836233     0.48876084    -0.09356732
 C        0.12365800     1.13274939     0.18767858
 H        0.94910644    -1.26387572     1.17899917
 H        1.14193459    -1.75954211    -0.52450439
 H       -1.21469048    -1.37441776    -0.95260769
 H       -1.39201065    -1.36140696     0.82056306
 H        0.18881586     2.06081994    -0.38844422
 H        0.20400925     1.34975788     1.27045898
          11
   1,3-Dithiolane
 S       -1.49602486    -0.28312789    -0.12362645
 C       -0.69189410     1.27673078     0.37647443
 C       -0.01442732    -1.32332080     0.11715273
 H       -0.00859189    -2.07723834    -0.67143970
 H       -0.03309348    -1.81429099     1.09131955
 S        1.50820043    -0.29046953     0.02373445
 H       -1.33247801     2.09160090     0.02677968
 C        0.68017498     1.31390425    -0.28634329
 H       -0.60823958     1.33112124     1.46481962
 H        1.31731254     2.08878884     0.15021250
 H        0.59015614     1.48701660    -1.36083190
           8
      1,3-Oxazole
 C        0.15011271    -1.07031832     0.00000000
 O       -1.04663684    -0.44168256    -0.00000000
 C       -0.72983325     0.88693967     0.00000000
 N        1.17480823    -0.28293687     0.00000000
 C        0.61972764     0.99226856    -0.00000000
 H        0.13167400    -2.14924725    -0.00000000
 H        1.23348462     1.87921396    -0.00000000
 H       -1.55382634     1.57975662     0.00000000
          15
 1,3-Propanediamine
 N        2.46017258    -0.34926021    -0.05333210
 N       -2.46017258    -0.34926018     0.05333212
 C       -0.00000001    -0.32671711    -0.00000002
 C        1.27624901     0.51459751     0.00597982
 C       -1.27624902     0.51459752    -0.00597982
 H        3.30284438     0.21717790    -0.06345764
 H        2.51187117    -0.91251755     0.79104637
 H       -3.30284444     0.21717783     0.06345734
 H       -2.51187092    -0.91251799    -0.79104604
 H        0.01997987    -0.98348472    -0.87930210
 H       -0.01997988    -0.98348476     0.87930205
 H        1.25943889     1.18838910     0.88194061
 H        1.29201653     1.16103214    -0.88114334
 H       -1.25943891     1.18838910    -0.88194062
 H       -1.29201653     1.16103220     0.88114331
          16
   1,4-Butanediol
 O        3.04083997    -0.27036363    -0.00000020
 H        3.80854283     0.30730199    -0.00000007
 C        1.87482123     0.53808639     0.00000011
 H        1.84312320     1.19255774     0.88703755
 H        1.84312293     1.19255801    -0.88703712
 C        0.66214014    -0.38379679     0.00000015
 H        0.72549077    -1.03693004    -0.87932513
 H        0.72549071    -1.03692996     0.87932548
 C       -0.66214014     0.38379684     0.00000005
 H       -0.72549079     1.03693012     0.87932530
 H       -0.72549072     1.03692996    -0.87932532
 C       -1.87482121    -0.53808638     0.00000007
 H       -1.84312294    -1.19255799    -0.88703717
 H       -1.84312310    -1.19255775     0.88703750
 O       -3.04083998     0.27036359    -0.00000014
 H       -3.80854282    -0.30730207    -0.00000024
          16
 1,4-Butanedithiol
 C        1.82344440     0.69577781    -0.00000041
 C        0.69139650    -0.33381009    -0.00000023
 C       -0.69139650     0.33381004    -0.00000014
 C       -1.82344442    -0.69577784    -0.00000039
 S       -3.44229993     0.17743746     0.00000027
 S        3.44229994    -0.17743743     0.00000029
 H        4.22281545     0.91852791    -0.00000049
 H        1.76180070     1.33092005     0.88765489
 H        1.76180108     1.33091932    -0.88765625
 H        0.78936183    -0.98183745    -0.87977755
 H        0.78936196    -0.98183731     0.87977717
 H       -0.78936190     0.98183713     0.87977736
 H       -0.78936188     0.98183753    -0.87977735
 H       -1.76180107    -1.33091932    -0.88765625
 H       -1.76180078    -1.33092010     0.88765489
 H       -4.22281548    -0.91852784    -0.00000021
          12
 1,4-Dichlorobenzene
 C       -1.38053100    -0.00000003    -0.00000000
 C       -0.69613641    -1.21229908    -0.00000000
 C        0.69613638    -1.21229910    -0.00000000
 C        1.38053099    -0.00000002    -0.00000000
 C        0.69613640     1.21229910    -0.00000000
 C       -0.69613643     1.21229908    -0.00000000
Cl        3.12898690     0.00000001     0.00000000
Cl       -3.12898688     0.00000001     0.00000000
 H        1.24520902    -2.14618024    -0.00000000
 H       -1.24520904    -2.14618022    -0.00000000
 H       -1.24520908     2.14618024    -0.00000000
 H        1.24520906     2.14618027    -0.00000000
          14
 1,4-Dichlorobutane
Cl        3.43888336    -0.12536300     0.00000012
 C        1.81617659     0.67736490    -0.00000026
 H        1.79000034     1.31115375     0.88808255
 H        1.79000049     1.31115321    -0.88808346
 C        0.68737863    -0.34515972    -0.00000007
 H        0.78684059    -0.99042157    -0.88008111
 H        0.78684075    -0.99042143     0.88008106
 C       -0.68737863     0.34515966     0.00000002
 H       -0.78684068     0.99042126     0.88008124
 H       -0.78684064     0.99042163    -0.88008094
 C       -1.81617662    -0.67736493    -0.00000022
 H       -1.79000051    -1.31115324    -0.88808342
 H       -1.79000041    -1.31115378     0.88808259
Cl       -3.43888335     0.12536304     0.00000010
          12
 (2E)-1,4-dichlorobut-2-ene
Cl        2.88680129     0.65256749    -0.07460665
Cl       -2.88680130     0.65256749     0.07460665
 C        0.58035073    -0.79767921    -0.32767578
 C       -0.58035072    -0.79767916     0.32767577
 C        1.90757981    -0.82700247     0.34850791
 C       -1.90757981    -0.82700248    -0.34850789
 H        0.59694861    -0.78687163    -1.41563216
 H       -0.59694858    -0.78687151     1.41563216
 H        1.81693897    -0.83920443     1.43467925
 H        2.51828395    -1.67145893     0.02374511
 H       -1.81693900    -0.83920448    -1.43467923
 H       -2.51828393    -1.67145893    -0.02374503
          21
 1,5-Pentanediamine
 C       -0.00000001    -0.49067277     0.00000003
 C        1.27921874     0.35278840    -0.00747834
 C        2.55715620    -0.48717212     0.00310154
 N        3.74284008     0.37483370    -0.05019549
 C       -1.27921876     0.35278842     0.00747828
 C       -2.55715620    -0.48717213    -0.00310159
 N       -3.74284006     0.37483369     0.05019555
 H       -0.00303600    -1.15235443    -0.87770012
 H        0.00303598    -1.15235428     0.87770030
 H        1.29828563     1.00597178    -0.88836745
 H        1.28043373     1.01833552     0.86811324
 H        2.53594396    -1.16332356     0.87718647
 H        2.57396895    -1.13151201    -0.88550472
 H        3.79866339     0.92902343     0.79996880
 H        4.58449088    -0.19294462    -0.06872662
 H       -1.29828569     1.00597188     0.88836733
 H       -1.28043370     1.01833549    -0.86811334
 H       -2.53594399    -1.16332356    -0.87718653
 H       -2.57396889    -1.13151209     0.88550463
 H       -3.79866336     0.92902360    -0.79996862
 H       -4.58449090    -0.19294455     0.06872670
          14
 1-Amino-2-propanol
 C       -0.91999938     0.06842415     0.71662320
 C        0.58961233    -0.01522434     0.47969199
 O        0.79793670    -1.23456779    -0.23575516
 C        1.14819710     1.18657897    -0.28151045
 H       -1.13550535     0.97091166     1.30122333
 H       -1.20697325    -0.79837791     1.33546220
 N       -1.63120091     0.14713986    -0.56030584
 H        1.07931431    -0.07685569     1.46603504
 H        1.02759788     2.10466344     0.30312862
 H        0.62397470     1.31054154    -1.23129008
 H        2.22039352     1.05857729    -0.47450897
 H        1.69899766    -1.23662874    -0.56987280
 H       -2.63315355     0.14311753    -0.40258037
 H       -1.41153194    -0.68872747    -1.09333578
          17
 1-Bromo-2,2-dimethylpropane
 C       -0.32632702     0.91281937    -0.00110156
 C       -1.54608887    -0.01894006     0.00006315
 C       -2.77861643     0.91429697    -0.00265481
 C       -1.57469227    -0.89416913     1.26373927
 C       -1.57350773    -0.89958415    -1.25992067
Br        1.43384857     0.00040133    -0.00002507
 H       -0.30294311     1.54099126    -0.89188846
 H       -0.30311982     1.54321428     0.88813233
 H       -3.69909575     0.32159448    -0.00215513
 H       -2.79481449     1.55550605    -0.89066059
 H       -2.79639667     1.55916357     0.88269097
 H       -2.48281224    -1.50550630     1.28217298
 H       -0.71289662    -1.56554031     1.30168470
 H       -1.56534590    -0.28052539     2.17150912
 H       -1.56021881    -0.29013253    -2.17046789
 H       -2.48317582    -1.50866298    -1.27800514
 H       -0.71332947    -1.57325995    -1.29254288
          14
 1-Bromo-2-methylpropane
Br       -1.27804780    -0.00086053     0.03455518
 C        0.51409594    -0.72241268    -0.39421318
 C        1.64895368     0.01386271     0.31433874
 C        1.78921470     1.46761169    -0.15009258
 C        2.95341379    -0.77018095     0.08146080
 H        0.59580526    -0.65388536    -1.48026377
 H        0.46274839    -1.77034949    -0.10012083
 H        1.43206687     0.00674573     1.38964825
 H        2.60420351     1.96544177     0.38444311
 H        0.87104784     2.03356017     0.02549203
 H        2.01626963     1.51362359    -1.22211922
 H        3.78661304    -0.28671783     0.60085332
 H        2.87892458    -1.79883129     0.44910951
 H        3.20580127    -0.80980878    -0.98466400
          17
 1-Bromo-3-methylbutane
Br       -1.82702987    -0.05802251    -0.04988953
 C        2.48922436    -0.02132061     0.32254244
 C        1.05494129    -0.41482947    -0.09442577
 C        3.46895754    -1.13614032    -0.07103179
 C        2.93087578     1.32224446    -0.27684416
 C       -0.00510371     0.54179390     0.43038506
 H        2.50713781     0.07101672     1.41836637
 H        0.83650179    -1.42109920     0.27935656
 H        0.99172147    -0.46544409    -1.18827115
 H        3.19046990    -2.09270803     0.38310225
 H        4.48787775    -0.89480879     0.24892979
 H        3.48626641    -1.27521390    -1.15851752
 H        3.95971196     1.55719665     0.01466445
 H        2.89599816     1.29004180    -1.37252991
 H        2.30071081     2.15387788     0.05307527
 H       -0.00523202     0.60368436     1.51899211
 H        0.07465398     1.54314530     0.01089250
          15
 1-Bromo-4-methylbenzene
Br       -2.03111377     0.00000000    -0.00209239
 C       -0.12097307     0.00000000    -0.00007761
 C        0.56370184    -1.21045812     0.00348562
 C        1.95646076    -1.19869603     0.00874133
 C        2.67621917    -0.00000001     0.00825090
 C        1.95646077     1.19869603     0.00874133
 C        0.56370184     1.21045813     0.00348562
 H        0.01935216    -2.14724308     0.00628466
 H        2.49094969    -2.14448420     0.01521168
 C        4.18550024    -0.00000000    -0.01548620
 H        2.49094970     2.14448420     0.01521171
 H        0.01935217     2.14724309     0.00628465
 H        4.59288969     0.88565486     0.48064981
 H        4.56589843     0.00000072    -1.04453992
 H        4.59288966    -0.88565555     0.48064858
          14
   1-Bromobutane
 C        3.91294872    -0.49707570     0.00000000
 H        4.87406301     0.02606799    -0.00000001
 H        3.88362701    -1.14322164    -0.88400912
 H        3.88362700    -1.14322160     0.88400916
 C        2.74352822     0.49283301    -0.00000002
 H        2.81624225     1.14787386     0.87795074
 H        2.81624224     1.14787380    -0.87795082
 C        1.37754900    -0.21245163     0.00000001
 H        1.29424313    -0.86144962    -0.87915469
 H        1.29424316    -0.86144960     0.87915473
 C        0.23427686     0.78947983     0.00000002
 H        0.23381561     1.42009563     0.88927790
 H        0.23381563     1.42009565    -0.88927785
Br       -1.52963894    -0.10181557    -0.00000000
          32
   1-Bromodecane
 C       -3.08361971    -0.79872186     0.00000036
 C       -1.87252711     0.12015817    -0.00000010
 C       -0.56040794    -0.68074542     0.00000017
 C        0.68346707     0.21681943    -0.00000008
 C        1.99933580    -0.56979776    -0.00000001
 C        3.24388288     0.32562987     0.00000008
 C        4.56075915    -0.45938966    -0.00000021
 C        5.80546232     0.43526605     0.00000020
 C        7.12289429    -0.34879230    -0.00000038
 C        8.36101408     0.55308702     0.00000022
 H        8.37850986     1.20111974     0.88358104
 H        3.21510805     0.98694499    -0.87736000
 H        2.02726239    -1.23094211    -0.87751623
 H        0.65336952     0.87722014     0.87754542
 H       -0.53337278    -1.34027181    -0.87829499
 H       -1.91061368     0.77318501     0.87916397
 H       -3.12878367    -1.42770242    -0.88926985
 H        4.58899353    -1.12087054     0.87738314
 H        5.77784381     1.09704887    -0.87730071
 H        7.15045142    -1.00937398     0.87695842
 H        9.28483908    -0.03422887    -0.00000028
 H        3.21510819     0.98694461     0.87736046
 H        2.02726229    -1.23094213     0.87751619
 H        0.65336942     0.87721980    -0.87754582
 H       -0.53337279    -1.34027127     0.87829574
 H       -1.91061378     0.77318426    -0.87916472
 H       -3.12878362    -1.42770160     0.88927116
 H        4.58899357    -1.12086980    -0.87738411
 H        5.77784397     1.09704785     0.87730189
 H        7.15045137    -1.00937274    -0.87696011
 H        8.37850975     1.20112107    -0.88357963
Br       -4.78125607     0.21437740    -0.00000005
          38
 1-Bromododecane
Br       -5.95395267     0.24322712     0.00000246
 C        2.07129944     0.28175878    -0.00000576
 C        3.38164917    -0.51417285    -0.00000101
 C        0.81920226    -0.60307967    -0.00000352
 C        4.63376153     0.37051448    -0.00000472
 C       -0.48980845     0.19493097    -0.00000485
 C        5.94449140    -0.42475513     0.00000301
 C       -1.74163899    -0.69148293    -0.00000348
 C        7.19645310     0.45970401    -0.00000163
 C       -3.04634976     0.12145958    -0.00000194
 C        8.50764207    -0.33475390     0.00000801
 C       -4.26604116    -0.78596655    -0.00000089
 C        9.75302897     0.55707696     0.00000277
 H        2.04816653     0.94331884     0.87733773
 H        2.04816835     0.94331182    -0.87735458
 H        3.40434738    -1.17585787    -0.87735580
 H        3.40434623    -1.17584888     0.87736059
 H        0.84135913    -1.26443482     0.87751126
 H        0.84135877    -1.26443877    -0.87751532
 H        4.61066567     1.03224958     0.87729175
 H        4.61066873     1.03223791    -0.87731007
 H       -0.51397612     0.85559150    -0.87753464
 H       -0.51397605     0.85559407     0.87752301
 H        5.96740820    -1.08654562    -0.87732518
 H        5.96740553    -1.08653262     0.87734108
 H       -1.72064974    -1.35122173    -0.87829411
 H       -1.72064782    -1.35122165     0.87828718
 H        7.17426604     1.12176984     0.87726439
 H        7.17426992     1.12175513    -0.87727885
 H       -3.07822387     0.77481016    -0.87916460
 H       -3.07822195     0.77480958     0.87916123
 H        8.52986670    -0.99555460     0.87695469
 H        8.52987036    -0.99557001    -0.87692696
 H       -4.31717732    -1.41448468     0.88927470
 H       -4.31717995    -1.41448326    -0.88927733
 H       10.67216588    -0.03759929     0.00001016
 H        9.77576132     1.20498177    -0.88357492
 H        9.77575739     1.20499762     0.88356894
          23
  1-Bromoheptane
 C       -6.26494438    -0.12123961    -0.00000008
 C       -4.91874416     0.60942986     0.00000006
 C       -3.71688339    -0.34259379    -0.00000025
 C       -2.36605307     0.38182447     0.00000028
 C       -1.16501524    -0.57233885    -0.00000006
 C        0.18246474     0.16756619     0.00000005
 C        1.35049108    -0.80549553     0.00000033
 H        0.25036690     0.81820177     0.87912304
 H       -6.36804890    -0.76108785    -0.88365602
 H       -4.85823252     1.26752243    -0.87702149
 H       -3.77669642    -1.00183651     0.87746964
 H       -2.30516922     1.04011929    -0.87752463
 H       -1.22258601    -1.22986556     0.87828295
 H       -7.10262978     0.58333194    -0.00000001
 H       -4.85823245     1.26752195     0.87702196
 H       -3.77669620    -1.00183563    -0.87747082
 H       -2.30516942     1.04011838     0.87752589
 H       -1.22258609    -1.22986508    -0.87828342
 H        0.25036711     0.81820155    -0.87912309
 H       -6.36804894    -0.76108808     0.88365570
 H        1.36701741    -1.43583535    -0.88928752
 H        1.36701748    -1.43583474     0.88928861
Br        3.09223454     0.12965595    -0.00000006
          50
 1-Bromohexadecane
Br        8.36088233    -0.28715284    -0.00000042
 C       -2.22841396    -0.30504439     0.00000049
 C       -3.53008618     0.50509944     0.00000028
 C       -0.96652004     0.56564146     0.00000238
 C       -4.79233111    -0.36508223     0.00000221
 C        0.33514036    -0.24450657    -0.00000056
 C       -6.09385435     0.44529410    -0.00000187
 C        1.59651969     0.62704042     0.00000248
 C       -7.35637257    -0.42447709     0.00000197
 C        2.89726561    -0.18442543     0.00000037
 C       -8.65764516     0.38625132    -0.00000127
 C        4.15795308     0.68935119     0.00000042
 C       -9.92038674    -0.48274168    -0.00000053
 C        5.45450979    -0.13658513     0.00000144
 C      -11.22159814     0.32802768     0.00000046
 C        6.68313650     0.75868770    -0.00000305
 C      -12.47824948    -0.54789418    -0.00000250
 H       -2.21250838    -0.96699015     0.87730061
 H       -2.21250715    -0.96698823    -0.87730106
 H       -3.54568137     1.16710811    -0.87729731
 H       -3.54568042     1.16711045     0.87729611
 H       -0.98218512     1.22754880     0.87734383
 H       -0.98218589     1.22755392    -0.87733519
 H       -4.77668211    -1.02708524     0.87729269
 H       -4.77668059    -1.02709161    -0.87728343
 H        0.35144374    -0.90626036    -0.87734855
 H        0.35144379    -0.90626681     0.87734257
 H       -6.10931081     1.10733834    -0.87728686
 H       -6.10931119     1.10734678     0.87727675
 H        1.58101278     1.28860880    -0.87749253
 H        1.58101240     1.28860338     0.87750156
 H       -7.34095679    -1.08650324    -0.87728034
 H       -7.34095670    -1.08649568     0.87728997
 H        2.91499734    -0.84529414    -0.87752289
 H        2.91499861    -0.84529651     0.87752182
 H       -8.67285510     1.04833067    -0.87730063
 H       -8.67285670     1.04833487     0.87729489
 H        4.14334191     1.34925184    -0.87829742
 H        4.14334143     1.34925292     0.87829743
 H       -9.90627699    -1.14502614    -0.87728347
 H       -9.90627602    -1.14502642     0.87728219
 H        5.47999906    -0.79025168    -0.87913632
 H        5.48000117    -0.79024603     0.87914332
 H      -11.23552532     0.98912335     0.87690961
 H      -11.23552425     0.98912762    -0.87690549
 H        6.74051773     1.38665148    -0.88927659
 H        6.74051929     1.38665864     0.88926533
 H      -13.38981307     0.05835991    -0.00000009
 H      -12.50908335    -1.19551205    -0.88354493
 H      -12.50908306    -1.19551866     0.88353508
          18
 1-Bromonaphthalene
 C       -0.52032421     0.55162009    -0.00006200
Br       -2.17560430    -0.41229214     0.00002952
 C        0.71679545    -0.15216361    -0.00006584
 C       -0.58355601     1.92286630    -0.00005942
 C        1.91651092     0.63738482    -0.00000576
 C        0.83469771    -1.56529438    -0.00010322
 C        0.60899929     2.68024858    -0.00001729
 C        1.82864035     2.05240914     0.00002129
 C        3.17106509    -0.02527233     0.00007055
 C        2.06836716    -2.17024409    -0.00004287
 C        3.24984842    -1.39564010     0.00006507
 H       -1.54491384     2.42201120    -0.00007210
 H       -0.06731013    -2.16470720    -0.00020240
 H        0.54534515     3.76336350     0.00001717
 H        2.74780481     2.63043241     0.00011261
 H        4.07295548     0.57992237     0.00015883
 H        2.13676046    -3.25330843    -0.00009082
 H        4.21710440    -1.88764074     0.00014008
          29
   1-Bromononane
Br        4.21042327    -0.16666947     0.00000003
 C       -2.58537658     0.47331847     0.00000034
 C       -1.25268169    -0.28439415     0.00000037
 C       -3.80972152    -0.44957256    -0.00000013
 C       -0.02837558     0.63972981    -0.00000010
 C       -5.14384091     0.30523932     0.00000041
 C        1.30037236    -0.13324918     0.00000036
 C       -6.36812317    -0.61761089    -0.00000077
 C        2.49195381     0.81077292    -0.00000074
 C       -7.69714459     0.14394878     0.00000013
 H       -2.62774562     1.13366749     0.87751515
 H       -2.62774534     1.13366793    -0.87751415
 H       -1.20839832    -0.94402030    -0.87751848
 H       -1.20839807    -0.94401979     0.87751960
 H       -3.76620375    -1.11012601     0.87735606
 H       -3.76620383    -1.11012492    -0.87735715
 H       -0.06936279     1.29851842    -0.87828527
 H       -0.06936280     1.29851941     0.87828432
 H       -5.18809285     0.96602532    -0.87736006
 H       -5.18809314     0.96602351     0.87736222
 H        1.35202750    -0.78534626    -0.87915145
 H        1.35202782    -0.78534466     0.87915334
 H       -6.32341287    -1.27723540    -0.87693266
 H       -6.32341295    -1.27723759     0.87692948
 H        2.52414729     1.44057143     0.88926420
 H        2.52414705     1.44056960    -0.88926699
 H       -8.55126247    -0.54074496    -0.00000091
 H       -7.78521699     0.78617120    -0.88359475
 H       -7.78521718     0.78616875     0.88359678
          26
   1-Bromooctane
Br       -3.63986197     0.18269399     0.00000008
 C        1.82416168     0.25502346    -0.00000001
 C        3.15002563    -0.51450118     0.00000032
 C        0.59200023    -0.65850001    -0.00000019
 C        4.38275402     0.39665864    -0.00000023
 C       -0.73029474     0.12538333     0.00000008
 C        5.70994382    -0.37068951     0.00000056
 C       -1.92958344    -0.80885668    -0.00000059
 C        6.93628888     0.54708001    -0.00000034
 H        1.78543114     0.91501001     0.87751435
 H        1.78543147     0.91500987    -0.87751449
 H        3.18660457    -1.17527063    -0.87751144
 H        3.18660464    -1.17526973     0.87751275
 H        0.62769272    -1.31765279     0.87826818
 H        0.62769267    -1.31765232    -0.87826891
 H        4.34627084     1.05784808    -0.87733033
 H        4.34627062     1.05784948     0.87732882
 H       -0.77690531     0.77792913    -0.87912058
 H       -0.77690552     0.77792816     0.87912144
 H        5.74600770    -1.03082916    -0.87696356
 H        5.74600766    -1.03082741     0.87696600
 H       -1.96679351    -1.43833769    -0.88927201
 H       -1.96679354    -1.43833893     0.88926995
 H        7.86731258    -0.02866463     0.00000036
 H        6.94562146     1.19516045    -0.88361739
 H        6.94562132     1.19516238     0.88361530
          17
  1-Bromopentane
 C        2.24841747     0.42408454    -0.00000002
 C        0.86948090    -0.25457702    -0.00000014
 C       -0.25384321     0.76975651    -0.00000014
Br       -2.03538590    -0.08687893     0.00000004
 C        3.40622232    -0.58206494    -0.00000012
 H        2.33619142     1.07852707     0.87826794
 H        2.33619148     1.07852729    -0.87826781
 H        0.77239171    -0.90152547    -0.87916151
 H        0.77239162    -0.90152559     0.87916113
 H       -0.24220230     1.40023374     0.88926734
 H       -0.24220242     1.40023361    -0.88926771
 C        4.78242180     0.08993364     0.00000019
 H        3.31570505    -1.23587667    -0.87719440
 H        3.31570487    -1.23587707     0.87719384
 H        5.58727678    -0.65170376    -0.00000006
 H        4.91396203     0.72407617     0.88387655
 H        4.91396210     0.72407684    -0.88387568
          15
   1-Butanethiol
 C        3.10768446     0.43805546    -0.00000005
 H        4.04953976    -0.11931063     0.00000034
 H        3.10288958     1.08544396     0.88383664
 H        3.10288981     1.08544310    -0.88383738
 C        1.90197760    -0.50678897     0.00000025
 H        1.95029230    -1.16450456    -0.87776231
 H        1.95029214    -1.16450380     0.87776339
 C        0.56220045     0.24131011    -0.00000017
 H        0.50694561     0.89591338     0.87905766
 H        0.50694592     0.89591301    -0.87905829
 C       -0.63530463    -0.71055816    -0.00000019
 H       -0.61623898    -1.34891418    -0.88750314
 H       -0.61623882    -1.34891443     0.88750258
 S       -2.19612540     0.26378036     0.00000009
 H       -3.04661106    -0.77902515    -0.00000038
          15
       1-Butanol
 C        2.57975966    -0.32239183    -0.00000017
 H        3.47569842     0.30647536     0.00000006
 H        2.62537235    -0.96871389    -0.88353986
 H        2.62537231    -0.96871448     0.88353909
 C        1.30255345     0.52332358     0.00000010
 H        1.30238851     1.18401269     0.87734613
 H        1.30238819     1.18401290    -0.87734576
 C        0.02686076    -0.32495290     0.00000018
 H        0.01053707    -0.98163389    -0.87891915
 H        0.01053708    -0.98163372     0.87891962
 C       -1.24539591     0.51240869    -0.00000001
 H       -1.25833970     1.16811827     0.88699110
 H       -1.25833950     1.16811804    -0.88699129
 O       -2.35608567    -0.37109193     0.00000006
 H       -3.16001203     0.15498516    -0.00000211
           8
 1-Chloro-1,1-difluoroethane
 C       -0.95411738     1.43823887    -0.00000006
 C       -0.39453660     0.03451755    -0.00000001
 F       -0.79489715    -0.64902407    -1.08023431
Cl        1.42128897     0.04670149    -0.00000001
 H       -2.04582677     1.37085687    -0.00000117
 H       -0.62093705     1.97110205    -0.89111334
 H       -0.62093879     1.97110130     0.89111432
 F       -0.79489713    -0.64902397     1.08023439
           8
 1-Chloro-1-fluoroethane
 C       -1.18707371    -1.24716179    -0.12465212
 C       -0.48739617    -0.01329574     0.39730680
Cl        1.27480754    -0.03643072    -0.04517915
 F       -1.04485204     1.10583313    -0.12795316
 H       -2.24463552    -1.19854916     0.15413079
 H       -1.10642643    -1.29143009    -1.21302502
 H       -0.74508101    -2.14812272     0.30508401
 H       -0.50224992     0.06428552     1.48698144
          15
 1-Chloro-2-ethoxyethane
Cl       -2.69373680     0.10971764    -0.00013256
 C       -1.06579630    -0.66716992     0.00003411
 C        0.02417437     0.39446827     0.00015925
 O        1.25354669    -0.28876157     0.00050232
 C        2.37543956     0.57296920     0.00003974
 C        3.63623223    -0.27541110    -0.00039701
 H       -1.00450448    -1.29330728    -0.89008503
 H       -1.00467187    -1.29334191     0.89014596
 H       -0.07739061     1.03842790     0.88844452
 H       -0.07690952     1.03820936    -0.88833488
 H        2.34777020     1.22836111    -0.88678423
 H        2.34837050     1.22848375     0.88677165
 H        4.52431488     0.36361586    -0.00098176
 H        3.66764165    -0.91538985    -0.88673140
 H        3.66859368    -0.91507909     0.88613423
          14
 1-Chloro-2-methylpropane
 C        0.17424311     0.70751011     0.35852484
 C       -0.99096810    -0.01296920    -0.31977568
 C       -2.28115886     0.78060465    -0.05253842
 C       -1.12721041    -1.46731452     0.14457995
Cl        1.79054717     0.00233228    -0.07232192
 H        0.10211170     0.65142514     1.44727097
 H        0.22397029     1.75546888     0.05925679
 H       -0.79842595    -0.00554108    -1.39995763
 H       -0.21422110    -2.03524237    -0.05032268
 H       -1.95425223    -1.96173282    -0.37450272
 H       -1.33310425    -1.51505979     1.22085004
 H       -2.20738453     1.80974009    -0.41938607
 H       -2.50610254     0.82014267     1.01980805
 H       -3.13228735     0.30663329    -0.55094541
          14
 1-Chloro-2-nitrobenzene
 C        0.03464186    -0.57705632     0.02251943
 C       -0.44112021     0.73979303    -0.01174618
 C       -1.82025656     0.95485190    -0.00194270
 C       -2.70322081    -0.11756255     0.05757362
 C       -2.22233030    -1.42561215     0.08553724
 C       -0.85365417    -1.65133056     0.05499131
 N        1.46974034    -0.91575539     0.03736497
 O        1.78940219    -1.96663577    -0.50320713
 O        2.23404522    -0.15474338     0.60648457
Cl        0.58661780     2.13245113    -0.13942619
 H       -2.18585374     1.97362435    -0.04562180
 H       -3.77091685     0.07373109     0.07436303
 H       -2.90731711    -2.26477015     0.12672576
 H       -0.44067943    -2.65182782     0.06008859
          12
 1-Chloro-2-propanol
Cl        1.81503457    -0.02144573    -0.07549544
 O       -2.14346406     0.71307082    -0.02125846
 C       -0.95437342    -0.00809217    -0.32376654
 C        0.21463461     0.68439092     0.38799412
 C       -1.17353639    -1.44022431     0.14150536
 H       -2.10093063     1.57036957    -0.45586344
 H       -0.75553166     0.00055836    -1.40600614
 H        0.12193265     0.59296169     1.47131138
 H        0.26125707     1.74151114     0.11831466
 H       -1.40511526    -1.45454021     1.21156298
 H       -2.01626780    -1.88085223    -0.39672509
 H       -0.28282898    -2.04690874    -0.03534536
          17
 1-Chloro-3-methylbutane
 C       -2.52286655    -0.93142325     0.35911731
 C       -1.27799464    -0.03654206     0.28044522
 C       -1.67845602     1.43834653     0.13368141
 C       -0.36280563    -0.51315086    -0.86170649
 C        0.98061448     0.19311464    -0.99152892
 H        1.54359074    -0.18376502    -1.84599761
 H       -3.16854941    -0.63481880     1.19203375
 H       -2.25114085    -1.98254250     0.50314017
 H       -3.11693118    -0.86345524    -0.56065397
 H       -0.72117980    -0.14734433     1.21927243
 H       -0.18201584    -1.58939826    -0.75972811
 H       -0.88305782    -0.37390685    -1.82186103
 H        0.87977771     1.27463796    -1.08530050
Cl        2.05069424    -0.07920169     0.45311375
 H       -2.34448737     1.74093056     0.94818786
 H       -2.21137310     1.60979314    -0.80997428
 H       -0.81306021     2.10782052     0.15832592
          14
 1-Chloro-3-nitrobenzene
 C        0.96181698    -0.15980307    -0.00000002
 C       -0.19680101     0.60887449     0.00000001
 C       -1.41518311    -0.05960645     0.00000000
 C       -1.47613420    -1.45288312    -0.00000006
 C       -0.29384736    -2.19052422    -0.00000010
 C        0.94114228    -1.54953168    -0.00000006
 N        2.26442377     0.53561678     0.00000001
 O        3.27173716    -0.15736782     0.00000028
 O        2.25211274     1.75806883    -0.00000025
 H       -0.13374277     1.68792680     0.00000004
Cl       -2.89594597     0.86395399     0.00000006
 H       -2.44001489    -1.94769631    -0.00000007
 H       -0.33924430    -3.27398658    -0.00000015
 H        1.87474224    -2.09530515    -0.00000008
          14
 1-Chloro-4-nitrobenzene
 C       -1.11636474     0.00000012     0.00000000
 C       -0.44237401     1.21691667     0.00000006
 C        0.94692202     1.21734931     0.00000007
 C        1.62788545    -0.00000002     0.00000000
 C        0.94692191    -1.21734928    -0.00000006
 C       -0.44237410    -1.21691644    -0.00000006
 N       -2.58787794    -0.00000013    -0.00000000
 O       -3.15303112    -1.08518381     0.00000013
 O       -3.15303116     1.08518376    -0.00000014
 H       -1.00940402     2.13835359     0.00000010
 H        1.50057852     2.14810344     0.00000013
Cl        3.37059114    -0.00000006    -0.00000000
 H        1.50057831    -2.14810346    -0.00000012
 H       -1.00940446    -2.13835315    -0.00000010
          18
 1-Chloronaphthalene
 C       -1.21354246     0.10063076     0.00006157
 C        0.16874467    -0.23937326     0.00005688
 C       -1.64621709     1.40370709     0.00010149
Cl       -2.42204709    -1.17243897    -0.00010023
 C        0.65895242    -1.56979010     0.00016115
 C        1.10934661     0.84416528    -0.00004748
 C       -0.70379527     2.45543199     0.00007337
 C        2.00996656    -1.82064503     0.00009803
 C        2.49588167     0.54304861    -0.00013248
 C        0.64095148     2.18254583    -0.00003482
 C        2.93928422    -0.75619024    -0.00007033
 H       -2.70826887     1.61771590     0.00012308
 H       -0.05011289    -2.38847881     0.00030907
 H       -1.05823764     3.48086039     0.00011548
 H        2.36785197    -2.84517466     0.00017832
 H        3.20263639     1.36776165    -0.00021213
 H        1.36845795     2.98852373    -0.00009249
 H        4.00320761    -0.97019254    -0.00012704
          26
  1-Chlorooctane
 C        5.83710956     0.46443162     0.00000003
 C        4.58710471    -0.42085434     0.00000024
 C        3.28054443     0.38118449    -0.00000012
 C        2.02415465    -0.49704010     0.00000002
 C        0.71896354     0.30705291    -0.00000015
 C       -0.53704017    -0.57313348    -0.00000014
 C       -1.83786688     0.24347739    -0.00000006
 C       -3.06555855    -0.65594441    -0.00000009
 H        6.75281158    -0.13538425     0.00000037
 H        5.86331772     1.11209577     0.88360281
 H        5.86331791     1.11209507    -0.88360327
 H        4.60567982    -1.08165478    -0.87700402
 H        4.60567969    -1.08165417     0.87700497
 H        3.26166723     1.04311581    -0.87734189
 H        3.26166706     1.04311633     0.87734125
 H        2.04320440    -1.15856333     0.87752322
 H        2.04320444    -1.15856366    -0.87752294
 H        0.69792175     0.96790475     0.87750539
 H        0.69792185     0.96790458    -0.87750583
 H       -0.51817374    -1.23325561    -0.87819250
 H       -0.51817369    -1.23325568     0.87819216
 H       -1.87023223     0.89693407    -0.87931223
 H       -1.87023218     0.89693394     0.87931221
Cl       -4.60466944     0.30437588     0.00000012
 H       -3.10664613    -1.28941983     0.88792815
 H       -3.10664624    -1.28941962    -0.88792847
          17
 1-Chloropentane
 C       -2.53189304    -0.56606489     0.00000034
 C       -1.34546129     0.40595540    -0.00000003
 C        0.01310141    -0.31006195     0.00000007
 C        1.16930763     0.67953399     0.00000034
Cl        2.77652627    -0.16158422    -0.00000015
 C       -3.88824492     0.14521509    -0.00000034
 H       -2.46029619    -1.22233835     0.87714229
 H       -2.46029588    -1.22233943    -0.87714078
 H       -1.41488763     1.06288840    -0.87814978
 H       -1.41488754     1.06288892     0.87814936
 H        0.09448388    -0.95918571     0.87935128
 H        0.09448408    -0.95918548    -0.87935129
 H        1.16235668     1.31432145    -0.88791251
 H        1.16235686     1.31432073     0.88791371
 H       -4.71438216    -0.57263906     0.00000014
 H       -4.00100376     0.78295398    -0.88387495
 H       -4.00100393     0.78295538     0.88387323
          12
 (1E)-1-chlorobut-1-ene
 C        0.56770997     0.04687178     0.40528151
 C       -0.49206910     0.43551256    -0.29285390
Cl       -2.10538943    -0.16963150    -0.00322983
 C        1.96016882     0.55622269     0.15608753
 H        0.44254401    -0.68930225     1.19662265
 H       -0.46039036     1.15954089    -1.09807746
 C        2.93921415    -0.56779608    -0.22343566
 H        2.32557788     1.05458263     1.06459035
 H        1.94196856     1.31841401    -0.63116487
 H        3.95007911    -0.17249097    -0.36278695
 H        2.63189727    -1.05757606    -1.15241184
 H        2.98291634    -1.33327277     0.55854304
          29
 1‐ethoxy‐2‐(2‐ethoxyethoxy)ethane
 O       -0.00000141    -1.24436949     0.20586924
 C       -1.17498412    -1.77782971    -0.35426850
 C       -2.37995186    -1.11030829     0.27949634
 O       -2.49197810     0.20393375    -0.20576955
 C       -3.54061712     0.93420619     0.39008052
 C       -3.56120186     2.33003648    -0.21202993
 C        1.17498153    -1.77782918    -0.35426864
 C        2.37994886    -1.11030895     0.27949829
 O        2.49197978     0.20393165    -0.20577059
 C        3.54061319     0.93420587     0.39008721
 C        3.56121101     2.33003052    -0.21203585
 H       -1.23194032    -2.86683473    -0.17765727
 H       -1.20108314    -1.61416020    -1.44403703
 H       -2.26184221    -1.11780182     1.37590567
 H       -3.28498297    -1.69550118     0.03757589
 H       -3.39522004     0.98674035     1.48297159
 H       -4.50633167     0.42555121     0.22017867
 H       -2.60863198     2.83639390    -0.03264821
 H       -4.36370251     2.92649656     0.23263645
 H       -3.72301724     2.27889904    -1.29259286
 H        1.20108144    -1.61415817    -1.44403690
 H        1.23193716    -2.86683447    -0.17765892
 H        3.28497966    -1.69550427     0.03758260
 H        2.26183521    -1.11779956     1.37590718
 H        4.50632833     0.42554611     0.22020312
 H        3.39520131     0.98675032     1.48297581
 H        3.72304188     2.27888245    -1.29259595
 H        4.36370708     2.92649226     0.23263658
 H        2.60864013     2.83639266    -0.03267267
          18
 1-Ethoxypropane
 O        0.62112655     0.27814232     0.00000007
 C       -1.75018545     0.55648453    -0.00000017
 C       -0.59385727    -0.43530868     0.00000010
 C        1.76051030    -0.55221170    -0.00000018
 C       -3.11449703    -0.13835510     0.00000008
 C        3.00213542     0.32548215     0.00000009
 H       -1.65267767     1.20449396     0.87867481
 H       -1.65267770     1.20449343    -0.87867554
 H       -0.65417756    -1.09243014    -0.88653780
 H       -0.65417769    -1.09242985     0.88653820
 H        1.75335929    -1.21079482    -0.88623521
 H        1.75335930    -1.21079536     0.88623445
 H       -3.92872999     0.59220022    -0.00000027
 H       -3.23910758    -0.77375186    -0.88404538
 H       -3.23910764    -0.77375110     0.88404607
 H        3.90642766    -0.29072919    -0.00000013
 H        3.01784112     0.96668137     0.88603552
 H        3.01784108     0.96668195    -0.88603491
          19
 Ethyl(propyl)amine
 N       -0.64170123    -0.31543249    -0.05094344
 C        0.62261268     0.40640785     0.01353089
 C        1.81451655    -0.55104993    -0.02059594
 C       -1.81610541     0.54604128     0.01322175
 C        3.16187902     0.17590779     0.00475095
 C       -3.10259541    -0.27581702    -0.01181459
 H       -0.68096094    -0.98665692     0.71135793
 H        0.67037495     1.07905563    -0.85446254
 H        0.69950161     1.05713896     0.90798318
 H        1.75084009    -1.23375939     0.83839691
 H        1.73502470    -1.17629523    -0.91726495
 H       -1.78835027     1.21402144    -0.85814972
 H       -1.81353448     1.20466847     0.90390823
 H        3.99586368    -0.53232891    -0.01431309
 H        3.26993320     0.83963301    -0.86038944
 H        3.26708705     0.78941250     0.90655261
 H       -3.98245026     0.37465715    -0.00090661
 H       -3.16654041    -0.93371092     0.86315724
 H       -3.14107802    -0.90290086    -0.90724855
          17
 1-Fluoro-2-methylbutane
 C        2.26773890    -0.91170354    -0.16543057
 C        0.86255829    -0.70103676     0.40719590
 C        0.06312203     0.42827570    -0.26692277
 C        0.63883076     1.82399988     0.00832326
 C       -1.39636614     0.38770156     0.17611501
 F       -1.96778789    -0.83336820    -0.13662625
 H        2.76359083    -1.75801999     0.32024253
 H        2.22752469    -1.12408713    -1.23983367
 H        2.90667000    -0.03406915    -0.02423347
 H        0.28698358    -1.62688420     0.30539035
 H        0.92915840    -0.49441688     1.48498241
 H        0.07138748     0.25327047    -1.35246614
 H        0.64584638     2.04181324     1.08323719
 H        1.66677144     1.91060715    -0.35291717
 H        0.05022696     2.60409264    -0.48672268
 H       -1.47702796     0.53329482     1.26310039
 H       -1.98026783     1.17298211    -0.32178595
          32
  1-Fluorodecane
 F       -6.09399752    -0.33766903    -0.00000016
 C        0.12834259     0.46410395    -0.00000023
 C        1.41100571    -0.37568573    -0.00000008
 C       -1.15226435    -0.37836168    -0.00000057
 C        2.69247466     0.46587597    -0.00000074
 C       -2.43379022     0.46337348     0.00000045
 C        3.97510800    -0.37350786     0.00000051
 C       -3.71180774    -0.38265273    -0.00000079
 C        5.25710148     0.46725385    -0.00000080
 C       -4.97145645     0.46859052     0.00000127
 C        6.53347756    -0.37964228     0.00000103
 H        0.12756347     1.12605370     0.87743907
 H        0.12756376     1.12605392    -0.87743938
 H        1.41126920    -1.03774367    -0.87731712
 H        1.41126946    -1.03774281     0.87731762
 H       -1.15341952    -1.03980062     0.87741014
 H       -1.15341993    -1.03979922    -0.87741234
 H        2.69189309     1.12801628     0.87735189
 H        2.69189345     1.12801430    -0.87735486
 H       -2.43183714     1.12491417    -0.87766637
 H       -2.43183720     1.12491183     0.87766904
 H        3.97642267    -1.03589910    -0.87728635
 H        3.97642267    -1.03589639     0.87728942
 H       -3.73176325    -1.03714848    -0.88026625
 H       -3.73176276    -1.03715196     0.88026211
 H        5.25579548     1.12844635     0.87693723
 H        5.25579581     1.12844309    -0.87694130
 H       -5.01112003     1.11282246    -0.88918735
 H       -5.01111963     1.11281871     0.88919263
 H        7.43082222     0.24742336    -0.00000013
 H        6.57924519    -1.02630570     0.88358019
 H        6.57924538    -1.02630924    -0.88357553
          38
 1-Fluorododecane
 F       -7.36917053     0.33922124     0.00000409
 C        0.13676916     0.38553031    -0.00000285
 C        1.41815623    -0.45623628    -0.00000165
 C       -1.14580554    -0.45438798    -0.00000287
 C        2.70120517     0.38296138    -0.00000269
 C       -2.42682379     0.38749678    -0.00000143
 C        3.98251347    -0.45891861     0.00000097
 C       -3.70761968    -0.45532359    -0.00000214
 C        5.26564062     0.37970320    -0.00000083
 C       -4.98675578     0.38903211     0.00000101
 C        6.54726361    -0.46165559     0.00000422
 C       -6.24484720    -0.46451398     0.00000067
 C        7.82409816     0.38456894     0.00000201
 H        0.13706593     1.04758180     0.87732302
 H        0.13706668     1.04758076    -0.87732950
 H        1.41740661    -1.11838034    -0.87732487
 H        1.41740641    -1.11837783     0.87732346
 H       -1.14642121    -1.11636209     0.87742060
 H       -1.14642210    -1.11636072    -0.87742737
 H        2.70183337     1.04511586     0.87729648
 H        2.70183509     1.04511108    -0.87730546
 H       -2.42838621     1.04891382    -0.87742644
 H       -2.42838563     1.04891139     0.87742543
 H        3.98166493    -1.12112693    -0.87732047
 H        3.98166359    -1.12112109     0.87732682
 H       -3.70497197    -1.11688774    -0.87765507
 H       -3.70497034    -1.11689163     0.87764785
 H        5.26737424     1.04213643    -0.87727622
 H        5.26737207     1.04214354     0.87726919
 H       -5.00768118     1.04342217    -0.88030964
 H       -5.00767917     1.04341838     0.88031451
 H        6.54559673    -1.12281756     0.87695609
 H        6.54559873    -1.12282515    -0.87694193
 H       -6.28311633    -1.10890400     0.88914763
 H       -6.28311894    -1.10889986    -0.88914917
 H        8.72122577    -0.24283528     0.00000596
 H        7.87012276     1.03129594    -0.88353852
 H        7.87012054     1.03130390     0.88353683
          23
 1-Fluoroheptane
 F       -4.20010081    -0.23597400     0.00000003
 C        0.73705956    -0.44578901    -0.00000007
 C       -0.51464593     0.43956378    -0.00000011
 C        2.04586110     0.35171945    -0.00000023
 C       -1.82088881    -0.36221446    -0.00000041
 C        3.29893096    -0.53152373     0.00000042
 C       -3.05074402     0.53152901     0.00000037
 C        4.60265472     0.27251950    -0.00000005
 H        0.71296650    -1.10679914     0.87742890
 H        0.71296644    -1.10679938    -0.87742885
 H       -0.48985331     1.10061317    -0.87767949
 H       -0.48985351     1.10061287     0.87767951
 H        2.06907315     1.01347042     0.87742995
 H        2.06907342     1.01346956    -0.87743105
 H       -1.86325368    -1.01563601    -0.88027031
 H       -1.86325341    -1.01563711     0.88026870
 H        3.27530450    -1.19214230    -0.87696117
 H        3.27530440    -1.19214112     0.87696289
 H       -3.06836423     1.17676825    -0.88918101
 H       -3.06836394     1.17676702     0.88918265
 H        5.47826880    -0.38441961     0.00000058
 H        4.67023046     0.91718221    -0.88362689
 H        4.67023023     0.91718360     0.88362580
          20
  1-Fluorohexane
 F        3.55766112     0.31883954     0.00000013
 C       -0.10095207    -0.48887445    -0.00000012
 C       -1.38379513     0.35037891    -0.00000005
 C        1.17548417     0.35948194    -0.00000010
 C       -2.66317338    -0.49392755     0.00000016
 C        2.43667478    -0.48949546    -0.00000006
 C       -3.94087181     0.35085098     0.00000000
 H       -0.10174929    -1.15040755     0.87769036
 H       -0.10174933    -1.15040748    -0.87769066
 H       -1.38477448     1.01201426    -0.87740401
 H       -1.38477430     1.01201440     0.87740380
 H        1.19425214     1.01400301     0.88026265
 H        1.19425217     1.01400304    -0.88026284
 H       -2.66031210    -1.15486170    -0.87708005
 H       -2.66031205    -1.15486131     0.87708066
 H        2.47748724    -1.13363925    -0.88919984
 H        2.47748705    -1.13363942     0.88919960
 H       -4.83658233    -0.27831590     0.00000027
 H       -3.98786611     0.99718653    -0.88365021
 H       -3.98786597     0.99718709     0.88364981
          29
  1-Fluorononane
 F       -5.46490360     0.25970832    -0.00000066
 C        0.77357971    -0.40421500     0.00000077
 C       -0.52548407     0.40941442     0.00000125
 C        2.03705469     0.46415095     0.00000022
 C       -1.78795775    -0.46062953     0.00000023
 C        3.33691586    -0.34818478     0.00000060
 C       -3.08431315     0.35693792     0.00000086
 C        4.60084874     0.51950814    -0.00000151
 C       -4.32495997    -0.52175932    -0.00000110
 C        5.89471817    -0.30036997    -0.00000035
 H        0.78742342    -1.06600107     0.87745944
 H        0.78742278    -1.06600106    -0.87745792
 H       -0.54117862     1.07065993    -0.87742876
 H       -0.54117891     1.07065845     0.87743237
 H        2.02262481     1.12606628     0.87735678
 H        2.02262464     1.12606523    -0.87735714
 H       -1.77151810    -1.12196368    -0.87767938
 H       -1.77151837    -1.12196553     0.87767845
 H        3.35200222    -1.01034595    -0.87734719
 H        3.35200329    -1.01034336     0.87735032
 H       -3.11855466     1.01079543    -0.88028659
 H       -3.11855552     1.01079282     0.88029020
 H        4.58561415     1.18051386    -0.87692883
 H        4.58561478     1.18051730     0.87692324
 H       -4.35061234    -1.16677723     0.88915921
 H       -4.35061127    -1.16677465    -0.88916332
 H        6.77865142     0.34542672    -0.00000227
 H        5.95395162    -0.94592738    -0.88358137
 H        5.95395255    -0.94592340     0.88358352
          26
  1-Fluorooctane
 F        4.82331975    -0.32866505    -0.00000010
 C       -0.11888956    -0.36925773     0.00000015
 C       -1.39880321     0.47426649     0.00000009
 C        1.16306623     0.47178176     0.00000004
 C       -2.68211002    -0.36404682    -0.00000001
 C        2.44088703    -0.37457258     0.00000018
 C       -3.96304049     0.47835721     0.00000005
 C        3.70036086     0.47694472    -0.00000015
 C       -5.24019418    -0.36731369    -0.00000019
 H       -0.11825876    -1.03066629     0.87741574
 H       -0.11825879    -1.03066644    -0.87741532
 H       -1.39735393     1.13622469    -0.87745111
 H       -1.39735403     1.13622465     0.87745133
 H        1.16141213     1.13333603     0.87765170
 H        1.16141214     1.13333574    -0.87765184
 H       -2.68404869    -1.02633044    -0.87729898
 H       -2.68404872    -1.02633061     0.87729882
 H        2.46072917    -1.02898333    -0.88031009
 H        2.46072930    -1.02898282     0.88031083
 H       -3.96085139     1.13942289    -0.87699008
 H       -3.96085151     1.13942259     0.87699040
 H        3.73970333     1.12126428    -0.88915541
 H        3.73970354     1.12126472     0.88915478
 H       -6.13681005     0.26072246    -0.00000014
 H       -5.28659275    -1.01392074     0.88356774
 H       -5.28659263    -1.01392043    -0.88356835
          17
 1-Fluoropentane
 F       -2.94752252     0.19872203     0.00000030
 C        0.75456138    -0.37650658    -0.00000012
 C       -0.57269031     0.38936712    -0.00000010
 C        1.98225230     0.54201952    -0.00000026
 C       -1.77786628    -0.53738734    -0.00000026
 C        3.30613772    -0.22777476     0.00000033
 H        0.79797824    -1.03679511     0.87768365
 H        0.79797818    -1.03679528    -0.87768377
 H       -0.63261304     1.04136655    -0.88031614
 H       -0.63261312     1.04136626     0.88031615
 H        1.93967456     1.20106574     0.87706283
 H        1.93967490     1.20106504    -0.87706389
 H       -1.77812907    -1.18289436     0.88916769
 H       -1.77812944    -1.18289360    -0.88916877
 H        4.16359626     0.45246689     0.00000015
 H        3.39061946    -0.87012012     0.88378048
 H        3.39061977    -0.87012099    -0.88377915
          11
 1-Fluoropropane 
 C        1.58363389    -0.55367929     0.12723825
 C        0.73349029     0.65072466    -0.28688689
 C       -0.66899118     0.60545506     0.29909767
 F       -1.32510950    -0.53695770    -0.12744560
 H        2.57151124    -0.52304640    -0.34129686
 H        1.09268638    -1.48454797    -0.16890784
 H        1.72749295    -0.58136401     1.21328855
 H        0.65348515     0.69756801    -1.37966514
 H       -1.25998498     1.47561554    -0.01438121
 H       -0.63541727     0.58579173     1.39740028
 H        1.20565799     1.58755330     0.03562610
          44
 1-Fluorotetradecane
 F        8.64486410     0.34753872    -0.00000169
 C       -0.14203715    -0.45302389    -0.00000055
 C       -1.42446175     0.38718192     0.00000053
 C        1.13982265     0.38799226     0.00000036
 C       -2.70656149    -0.45349536    -0.00000134
 C        2.42220516    -0.45224914     0.00000059
 C       -3.98901935     0.38665086     0.00000046
 C        3.70310840     0.38977365    -0.00000030
 C       -5.27114351    -0.45395913    -0.00000158
 C        4.98438614    -0.45233316     0.00000158
 C       -6.55351382     0.38583994     0.00000073
 C        6.26266527     0.39329488    -0.00000140
 C       -7.83596353    -0.45422789    -0.00000109
 C        7.52204121    -0.45834524     0.00000252
 C       -9.11202904     0.39316309     0.00000143
 H       -0.14174542    -1.11515967     0.87733321
 H       -0.14174548    -1.11515755    -0.87733592
 H       -1.42450674     1.04935628    -0.87729753
 H       -1.42450724     1.04935316     0.87730095
 H        1.13980929     1.05006671     0.87731764
 H        1.13981004     1.05006747    -0.87731634
 H       -2.70638268    -1.11569276     0.87730435
 H       -2.70638261    -1.11568901    -0.87730985
 H        2.42277204    -1.11420613    -0.87743958
 H        2.42277240    -1.11420501     0.87744161
 H       -3.98911484     1.04885415    -0.87728936
 H       -3.98911499     1.04885009     0.87729335
 H        3.70446318     1.05121794    -0.87741312
 H        3.70446261     1.05122086     0.87741032
 H       -5.27095501    -1.11619131     0.87731316
 H       -5.27095519    -1.11618680    -0.87731973
 H        4.98225566    -1.11388065    -0.87766610
 H        4.98225628    -1.11387567     0.87767301
 H       -6.55462421     1.04829548    -0.87727386
 H       -6.55462386     1.04829110     0.87727863
 H        6.28282862     1.04778000    -0.88027179
 H        6.28282803     1.04778734     0.88026355
 H       -7.83500348    -1.11545009    -0.87692790
 H       -7.83500301    -1.11545456     0.87692234
 H        7.56149887    -1.10259353     0.88918979
 H        7.56149852    -1.10260226    -0.88917843
 H      -10.00973330    -0.23343801     0.00000014
 H       -9.15750643     1.03990012     0.88356393
 H       -9.15750699     1.03990455    -0.88355781
          35
 1-Fluoroundecane
 F       -6.73601870    -0.27553579    -0.00000282
 C        0.76753153    -0.43173411     0.00000156
 C       -0.50179143     0.42801637     0.00000153
 C        2.06207578     0.38966030     0.00000045
 C       -1.79546897    -0.39430494     0.00000069
 C        3.33141394    -0.47005744     0.00000155
 C       -3.06356714     0.46745341     0.00000180
 C        4.62611588     0.35062979    -0.00000114
 C       -4.35477209    -0.35833354    -0.00000104
 C        5.89573318    -0.50865528     0.00000059
 C       -5.60077697     0.51273505     0.00000078
 C        7.18439992     0.31941404    -0.00000290
 H        0.75723879    -1.09372224     0.87732219
 H        0.75723811    -1.09372332    -0.87731825
 H       -0.49202687     1.08989575    -0.87743922
 H       -0.49202738     1.08989501     0.87744283
 H        2.07210075     1.05170895     0.87733552
 H        2.07210064     1.05170657    -0.87733640
 H       -1.80716795    -1.05564118    -0.87741653
 H       -1.80716788    -1.05564330     0.87741632
 H        3.32110839    -1.13215261    -0.87732150
 H        3.32110948    -1.13214873     0.87732754
 H       -3.05103368     1.12886816    -0.87767728
 H       -3.05103485     1.12886415     0.87768392
 H        4.63724704     1.01295357    -0.87729881
 H        4.63724782     1.01295824     0.87729299
 H       -4.38513816    -1.01242696    -0.88027329
 H       -4.38513897    -1.01243192     0.88026750
 H        5.88465561    -1.16973892    -0.87693571
 H        5.88465686    -1.16973354     0.87694096
 H       -5.63013148     1.15754317     0.88918211
 H       -5.63012995     1.15754909    -0.88917631
 H        8.07245404    -0.32075798    -0.00000143
 H        7.23982338     0.96539419     0.88355323
 H        7.23982222     0.96538851    -0.88356326
          17
 1-Methyl-2-nitrobenzene
 C       -0.15648689     2.36387303    -0.05578955
 H       -0.85084758     2.45393559    -0.89431729
 H        0.60697991     3.14138465    -0.14175845
 H       -0.74718372     2.54488668     0.84534183
 C        0.50615325     1.00941743    -0.02005694
 C       -0.15776807    -0.23178918     0.00384091
 C        0.52884982    -1.44644345     0.02726589
 C        1.91537938    -1.45954337     0.03504196
 C        2.60579065    -0.24970447     0.01095347
 C        1.90654370     0.95172958    -0.01912935
 N       -1.63140505    -0.32655980     0.00548848
 H       -0.04888040    -2.36045066     0.03997514
 H        2.44902492    -2.40315534     0.05821189
 H        3.69104372    -0.23933033     0.01378628
 H        2.45616488     1.88738404    -0.04290091
 O       -2.12980214    -1.43879215    -0.11170011
 O       -2.28112174     0.70470657     0.12797042
          17
 1-Methyl-3-nitrobenzene
 C       -2.11535157     0.91848953    -0.00000159
 C       -1.82070916    -0.45199729    -0.00000154
 C       -1.10636157     1.87797136    -0.00000013
 C        0.23075175     1.49160010     0.00000086
 C        0.51544127     0.13209058     0.00000018
 N        1.92504318    -0.29927777     0.00000008
 C       -0.48129287    -0.83914510    -0.00000123
 C       -2.92789620    -1.47806512     0.00000233
 O        2.78448699     0.57196073     0.00000149
 O        2.15140753    -1.50212571    -0.00000130
 H       -3.15431444     1.23639367    -0.00000322
 H       -1.36109124     2.93244006    -0.00000055
 H        1.04103718     2.20795091     0.00000136
 H       -0.19456889    -1.88308881    -0.00000243
 H       -3.56955170    -1.36789517     0.88117227
 H       -2.52813880    -2.49483022    -0.00005942
 H       -3.56963176    -1.36781696    -0.88109891
          20
 1-Methylisoquinoline
 N        2.29621371     0.25907849     0.00000001
 C       -0.01653865    -0.43234162    -0.00000000
 C       -0.43844058     0.93098466     0.00000000
 C        1.39256787    -0.70009349     0.00000000
 C       -1.00234851    -1.45151353    -0.00000001
 C       -1.82484933     1.22709806    -0.00000000
 C        0.56454853     1.93151135     0.00000000
 C       -2.34084254    -1.13519378     0.00000000
 C        1.91355696    -2.11656177    -0.00000000
 C       -2.75524545     0.21596985     0.00000000
 C        1.88036392     1.55156291    -0.00000000
 H       -0.69455577    -2.49104607    -0.00000002
 H       -2.13714716     2.26728341    -0.00000001
 H        0.28635921     2.98082064    -0.00000001
 H        3.00358346    -2.09096967    -0.00000004
 H        1.57339016    -2.67160908     0.88184383
 H        1.57339009    -2.67160910    -0.88184379
 H       -3.08587111    -1.92431194     0.00000000
 H       -3.81496030     0.45118092     0.00000001
 H        2.67337706     2.29547821    -0.00000001
          16
 1-Methylpyrrolidin-2-one
 C        1.20576659     1.06237148     0.13785411
 C        1.87975103    -0.27976485    -0.18676615
 C        0.78756576    -1.32714661     0.12419967
 N       -0.44758368    -0.58318433    -0.03842767
 C       -0.29261033     0.78007175     0.00211776
 O       -1.19163530     1.59433985    -0.04014024
 H        1.39274350     1.38144602     1.17011806
 H        1.50105531     1.88607785    -0.51450954
 H        2.79433590    -0.46028787     0.38169127
 H        2.13473966    -0.32392351    -1.24972539
 H        0.87779130    -1.72338547     1.14832750
 H        0.82120267    -2.18379273    -0.55939386
 C       -1.74411380    -1.21515255    -0.00989622
 H       -2.49545547    -0.42938237    -0.10833490
 H       -1.85271786    -1.92972876    -0.83488910
 H       -1.90793195    -1.75317696     0.93387602
           8
   1-Nitroethene
 O        1.47105669     0.70923364    -0.00000002
 O        0.50915961    -1.24312110     0.00000001
 N        0.48821822    -0.02127775     0.00000001
 C       -0.80758701     0.66407768     0.00000003
 C       -1.93919371    -0.02198220    -0.00000002
 H       -0.68844844     1.73804834     0.00000009
 H       -1.92342300    -1.10523254    -0.00000008
 H       -2.89358742     0.49067707    -0.00000002
          13
  1-Nitropropane
 C        2.78484382    -0.14261714     0.02901552
 H        3.53658548     0.42910394    -0.52195510
 H        2.96983816     0.00634501     1.09832374
 H        2.94366581    -1.20319144    -0.19335647
 C        1.37377272     0.30936268    -0.36071660
 H        1.22046727     0.17661910    -1.43785836
 H        1.23479571     1.37188398    -0.14544617
 C        0.31139867    -0.48156156     0.39647060
 H        0.40465073    -0.33528332     1.47713720
 H        0.32630741    -1.54802082     0.17220190
 N       -1.08394219    -0.01421728     0.05568117
 O       -1.90829459    -0.86999315    -0.22137716
 O       -1.29253098     1.18809774     0.09574318
          30
       Nonanol
 O        5.53763044     0.33481890     0.00000150
 C       -0.70513680    -0.40712346    -0.00000886
 C        0.59564858     0.40393903    -0.00000462
 C       -1.96755987     0.46277169     0.00000234
 C        1.85774463    -0.46667809    -0.00000300
 C       -3.26880170    -0.34742100    -0.00000490
 C        3.15412407     0.34960207    -0.00000841
 C       -4.53159675     0.52190027     0.00000800
 C        4.40463073    -0.52010834     0.00001244
 C       -5.82675072    -0.29601029     0.00000326
 H        6.32785920    -0.21163123     0.00001513
 H       -0.72042907    -1.06907230    -0.87740448
 H       -0.72042466    -1.06908853     0.87737461
 H        0.61202926     1.06554124    -0.87728034
 H        0.61202546     1.06553779     0.87727378
 H       -1.95207681     1.12476469     0.87731207
 H       -1.95207890     1.12478454    -0.87729245
 H        1.84031431    -1.12818200     0.87768734
 H        1.84031209    -1.12818974    -0.87768741
 H       -3.28514070    -1.00965469    -0.87731641
 H       -3.28513695    -1.00967577     0.87729078
 H        3.18803819     1.00539472    -0.87895143
 H        3.18802819     1.00542222     0.87891453
 H       -4.51544191     1.18287841     0.87694520
 H       -4.51544691     1.18289669    -0.87691551
 H        4.40095185    -1.17588483    -0.88697500
 H        4.40094437    -1.17585189     0.88702420
 H       -5.88702910    -0.94157581     0.88355112
 H       -6.70984793     0.35100484     0.00001120
 H       -5.88703309    -0.94155965    -0.88355611
          27
       Octanol
 C       -5.17980193     0.36362058     0.00456839
 C       -3.90140833    -0.48016436    -0.00412124
 C       -2.62154380     0.36377486     0.00381316
 C       -1.33683686    -0.47235056    -0.00525601
 C       -0.05783000     0.37272783     0.00337460
 C        1.22650598    -0.46465934    -0.00642412
 C        2.50519102     0.38059850     0.00714333
 C        3.78034191    -0.46357372    -0.01531021
 O        4.96549421     0.31241253     0.05537701
 H       -6.07561448    -0.26558852    -0.00097004
 H       -5.22760265     1.01861545    -0.87276406
 H       -5.22664255     1.00172140     0.89429271
 H       -3.89821153    -1.14982406     0.86633215
 H       -3.89875310    -1.13271739    -0.88749788
 H       -2.62499550     1.03502021    -0.86675280
 H       -2.62407684     1.01721077     0.88776674
 H       -1.33418869    -1.14343679     0.86522276
 H       -1.33471601    -1.12534241    -0.88945908
 H       -0.05980102     1.04411861    -0.86680059
 H       -0.05853522     1.02482900     0.88784989
 H        1.22700771    -1.13696548     0.86292962
 H        1.22748627    -1.11595995    -0.89181043
 H        2.52704360     1.02228625     0.89680505
 H        2.50747667     1.05454817    -0.86276942
 H        3.80857314    -1.12205959     0.86062383
 H        3.78208903    -1.11504864    -0.90554691
 H        4.98173486     0.89342539    -0.71091372
          22
 1-Phenylpropanol
 C        0.24834478     0.04765766     0.20668653
 C       -1.25707079     0.17246133     0.42495012
 O       -1.71063540     1.51806905     0.35763831
 C        1.02486216     1.15474174    -0.13949937
 C        0.88454377    -1.18983712     0.36453242
 C       -2.06176313    -0.72412760    -0.53543137
 C       -3.56573579    -0.70905598    -0.24949037
 C        2.39804193     1.02671732    -0.34755832
 C        2.25492804    -1.32001923     0.16215545
 C        3.01789861    -0.21072436    -0.20171431
 H       -1.48213998    -0.13564249     1.45534908
 H       -1.68912801     1.78875642    -0.56683022
 H        0.55247462     2.12685608    -0.22187330
 H        0.30530548    -2.06102664     0.65806369
 H       -1.67771353    -1.74836233    -0.48035001
 H       -1.86359168    -0.38572608    -1.56316815
 H       -3.77942378    -1.11611321     0.74512196
 H       -4.11210405    -1.31075728    -0.98210920
 H       -3.95821629     0.31076339    -0.27877891
 H        2.98365134     1.90041231    -0.61710451
 H        2.72884534    -2.28821611     0.29156051
 H        4.08680289    -0.31079721    -0.36080218
          19
 1-Phenylethanol
 O        2.24923325     0.98161878    -0.59203651
 C        1.67766882    -0.28647003    -0.29618479
 C        0.17633335    -0.11478604    -0.16982762
 C        2.28327428    -0.87670917     0.98615904
 C       -0.38254910     1.11057334     0.19982107
 C       -0.66952981    -1.20506297    -0.39060159
 C       -1.76188260     1.23834508     0.35194295
 C       -2.04735682    -1.07993247    -0.23463456
 C       -2.59843084     0.14485995     0.13860442
 H        1.87284867    -0.98700905    -1.12543130
 H        3.36578095    -1.01721164     0.87423673
 H        1.84132175    -1.85053755     1.21646301
 H        2.10206515    -0.20506044     1.83074153
 H        0.27125765     1.96070936     0.35314251
 H       -0.24595262    -2.15966901    -0.69294266
 H       -2.18417445     2.19772878     0.63526227
 H       -2.69079660    -1.93616601    -0.41201920
 H       -3.67267953     0.24701959     0.25561094
 H        3.20346992     0.90178286    -0.50784526
          12
 1-Propanethiol
 C        2.51992702    -0.06988269    -0.00000016
 H        3.25917124     0.73687031     0.00000053
 H        2.70264613    -0.68969752    -0.88460850
 H        2.70264604    -0.68969894     0.88460721
 C        1.09450562     0.49319566     0.00000022
 H        0.94701024     1.13217821     0.87872523
 H        0.94700996     1.13217887    -0.87872425
 C        0.04052160    -0.61604494     0.00000007
 H        0.14920021    -1.24550564    -0.88751365
 H        0.14920008    -1.24550556     0.88751386
 S       -1.64035266     0.13185689    -0.00000009
 H       -2.33757077    -1.01898924     0.00000092
          12
 Propanol
 C        1.96530959     0.13837274    -0.00000041
 H        2.75639671    -0.61721677     0.00000067
 H        2.11022422     0.76954937     0.88407292
 H        2.11022414     0.76954680    -0.88407558
 C        0.58001835    -0.51299942     0.00000058
 H        0.46132292    -1.15778712    -0.87861053
 H        0.46132366    -1.15778600     0.87861260
 C       -0.54779056     0.51101593     0.00000034
 H       -0.45767359     1.16078627     0.88702769
 H       -0.45767276     1.16078691    -0.88702650
 O       -1.78151397    -0.18941968    -0.00000061
 H       -2.49459146     0.45437729     0.00000238
           9
 (1Z)-1-bromoprop-1-ene
 C       -0.65486797     1.00976491     0.00000013
Br        0.89056420    -0.10898342    -0.00000001
 C       -1.90748544     0.56934699    -0.00000006
 C       -2.39775381    -0.84368595     0.00000006
 H       -2.67121643     1.34737904    -0.00000044
 H       -0.38320822     2.05619203    -0.00000011
 H       -3.02421524    -1.03332854     0.87986964
 H       -1.57411383    -1.55948928     0.00000481
 H       -3.02420724    -1.03333145    -0.87987466
          15
 (1Z)-1-fluoropent-1-ene
 C       -1.89395376     0.42617768    -0.14685658
 F       -2.16480553    -0.88524299    -0.05969318
 C       -0.69786546     0.92954007     0.12336032
 C        0.50650455     0.13450781     0.53795177
 H       -0.59067085     2.00613405     0.01776160
 H       -2.76179273     1.00067837    -0.45522333
 C        1.68582814     0.27392643    -0.44210618
 H        0.23067351    -0.92029505     0.63734802
 H        0.83726174     0.46698762     1.53259712
 C        2.92372293    -0.50503731     0.01092440
 H        1.93852431     1.33638411    -0.55505273
 H        1.36899223    -0.07140576    -1.43363568
 H        3.74792122    -0.39240122    -0.70038924
 H        2.70581844    -1.57494890     0.10230648
 H        3.27608225    -0.15558516     0.98803074
           9
 2,2,2-Trifluoroethanol
 C        0.35987871     0.03628771     0.00511272
 F        0.52619708    -0.54228512     1.19609265
 C       -0.94041213     0.82612267    -0.08047754
 O       -2.05827818    -0.00923782     0.05947587
 F        1.41517304     0.82776570    -0.22593776
 F        0.36571683    -0.94235580    -0.92309702
 H       -0.96023714     1.54776495     0.74036806
 H       -0.92627954     1.37977623    -1.03073536
 H       -2.02543841    -0.66683093    -0.64327997
          12
 2,2,3,3-Tetrafluoro-1-propanol
 C        0.95918561    -0.00000011    -1.03592907
 C        0.27166558    -0.00000002     0.32193247
 C       -1.26032317    -0.00000001     0.22831939
 O        2.34662999     0.00000001    -0.80460574
 H        0.61603968     0.89131155    -1.57954440
 H        0.61603982    -0.89131194    -1.57954420
 F        0.62598392    -1.09393799     1.03848185
 F        0.62598392     1.09393804     1.03848170
 H       -1.71196692    -0.00000002     1.22771112
 F       -1.66588195    -1.09648282    -0.45128356
 F       -1.66588189     1.09648286    -0.45128349
 H        2.79409194     0.00000018    -1.65447707
          28
  2,2,4,4-Tetramethyllpentan-3-one
 O       -0.00000001    -1.79755032     0.00000038
 C       -1.38188407     0.13964225     0.00099305
 C        1.38188416     0.13964226    -0.00099289
 C        0.00000008    -0.58542569     0.00000036
 C       -2.44673524    -0.87622711     0.46066769
 C       -1.70591166     0.54928382    -1.45766040
 C       -1.46827681     1.37278347     0.92187622
 C        2.44673602    -0.87622865    -0.46066247
 C        1.70591034     0.54928968     1.45765919
 C        1.46827725     1.37277981    -0.92188100
 H       -2.25190009    -1.21948937     1.48110160
 H       -2.46063618    -1.75621320    -0.18351736
 H       -3.43568737    -0.40626738     0.43992371
 H       -1.62734813    -0.30999790    -2.13111996
 H       -1.05066092     1.33877595    -1.83042654
 H       -2.73525181     0.92091211    -1.50835086
 H       -2.48114548     1.78718350     0.86742243
 H       -1.28197635     1.10656306     1.96690468
 H       -0.77937024     2.17266563     0.64467389
 H        2.25190183    -1.21949526    -1.48109508
 H        2.46063674    -1.75621210     0.18352623
 H        3.43568797    -0.40626850    -0.43991954
 H        1.62734579    -0.30998921     2.13112227
 H        1.05065965     1.33878365     1.83042146
 H        2.73525062     0.92091766     1.50834918
 H        0.77937035     2.17266294    -0.64468225
 H        1.28197730     1.10655511    -1.96690846
 H        2.48114582     1.78718024    -0.86742840
           8
 2,2-Dichloro-1,1,1-trifluoroethane
Cl       -1.27861116     1.47570380     0.01060268
Cl       -1.27861116    -1.47570380     0.01060269
 F        1.64708756    -1.08044633    -0.46787844
 F        1.64708757     1.08044632    -0.46787844
 F        1.07373889     0.00000000     1.31742918
 C       -0.44023250    -0.00000000    -0.52282515
 C        1.01256196    -0.00000000    -0.00794585
 H       -0.42488083    -0.00000000    -1.61082563
          11
 2,2-Dichloropropane
 C       -0.00000001     1.26333430     1.27536914
 C        0.00000000     0.43370905     0.00000000
 C        0.00000000     1.26333427    -1.27536916
 H        0.00000000     0.62138579     2.15713916
 H        0.89067968     1.89780472     1.29763306
 H       -0.89067971     1.89780470     1.29763307
Cl       -1.47186831    -0.63524669     0.00000000
Cl        1.47186831    -0.63524668     0.00000001
 H        0.00000003     0.62138575    -2.15713916
 H       -0.89067971     1.89780467    -1.29763311
 H        0.89067969     1.89780471    -1.29763308
          18
 2,2-Dimethylpropanol
 C       -0.48684567     0.89021627     1.26029967
 C       -0.45045962     0.00726664    -0.00000000
 C        0.83404871    -0.83620805     0.00000621
 O        1.96221431     0.02649632    -0.00000006
 C       -0.48684613     0.89019669    -1.26031340
 C       -1.65215744    -0.95266005     0.00000755
 H       -0.49152218     0.27769223     2.16949777
 H       -1.38793035     1.51292223     1.27255230
 H        0.38663440     1.54554620     1.30065894
 H        0.83937205    -1.48869992    -0.88902268
 H        0.83937223    -1.48868708     0.88904456
 H        2.75635830    -0.51339436     0.00000207
 H       -1.38793067     1.51290268    -1.27257526
 H       -0.49152325     0.27765854    -2.16950202
 H        0.38663409     1.54552576    -1.30068339
 H       -1.64979295    -1.59750296     0.88633502
 H       -1.64979230    -1.59751745    -0.88630937
 H       -2.59340606    -0.39280835     0.00000267
          16
 2,2-Dimethylpropanal
 C        1.15141425    -0.46933390    -1.26034413
 C        0.41069352     0.02727008     0.00000008
 C       -0.96573250    -0.62620663     0.00000242
 O       -2.01920245    -0.04527414     0.00000062
 H        2.17935738    -0.09227945    -1.26444101
 H        0.65906942    -0.12174599    -2.17424896
 H        1.19777367    -1.56361013    -1.29362464
 C        0.28147961     1.55385865    -0.00000080
 C        1.15141891    -0.46933229     1.26034205
 H       -0.93014899    -1.74338835     0.00000559
 H        2.17936207    -0.09227787     1.26443467
 H        1.19777847    -1.56360848     1.29362371
 H        0.65907756    -0.12174328     2.17424834
 H        1.27145160     2.02143188    -0.00000368
 H       -0.26488597     1.90109874     0.88118359
 H       -0.26489058     1.90109727    -0.88118288
          15
 2,2-Dimethylpropanenitrile
 C       -0.86781335    -0.66764580     1.30268264
 C       -0.37477191    -0.00000734     0.00000547
 C        1.09938986    -0.00007339     0.00001843
 N        2.25577054    -0.00011475    -0.00001427
 H       -1.96233130    -0.67531222     1.31661985
 H       -0.51436489    -1.69980269     1.37454277
 H       -0.51517629    -0.12268317     2.18251105
 C       -0.86753909     1.46207766    -0.07311071
 C       -0.86783604    -0.79426511    -1.22958282
 H       -1.96236885    -0.80236033    -1.24329059
 H       -0.51428478    -0.34046139    -2.15936457
 H       -0.51536592    -1.82875161    -1.19749538
 H       -1.96207409     1.47832179    -0.07417691
 H       -0.51457046     2.03999852     0.78528827
 H       -0.51405859     1.95162107    -0.98459097
          28
 2‐(2‐ethoxyethoxy)ethyl acetate
 C       -4.33581192     0.13266652     0.00204903
 O       -3.14730011    -0.50855414    -0.00244541
 C       -5.47683481    -0.85773729     0.00013580
 O       -4.44402402     1.33145770     0.00632049
 C       -1.98527875     0.33159829    -0.00297039
 C       -0.78095799    -0.59583904    -0.00106375
 O        0.36671434     0.21612816    -0.00421138
 C        1.57164002    -0.51493628     0.00130220
 C        2.71936941     0.48406568    -0.00505607
 O        3.91951943    -0.24835851     0.00312043
 C        6.30005933    -0.33292260     0.00675915
 C        5.07372159     0.56504904    -0.00389919
 H       -5.41990257    -1.49293703    -0.88856431
 H       -6.42387340    -0.31969437     0.01276266
 H       -5.40669883    -1.51319417     0.87290902
 H       -1.98646710     0.97662412     0.88052602
 H       -1.98550824     0.97397148    -0.88847085
 H       -0.80904366    -1.25110119    -0.88714991
 H       -0.80799460    -1.24572763     0.88900346
 H        1.64250207    -1.15654313     0.89421322
 H        1.64326728    -1.16888090    -0.88257297
 H        2.64650345     1.12574170    -0.89860005
 H        2.64333629     1.14049123     0.87746944
 H        7.21353395     0.26935004     0.00171665
 H        6.30707178    -0.98289056    -0.87292758
 H        6.30490205    -0.96481542     0.89953096
 H        5.07351069     1.23130945     0.87576078
 H        5.07558611     1.21300188    -0.89712953
          18
 2,3,5-Trimethylthiophene
 S       -0.64020003     1.21578325    -0.00218328
 C        0.90276178    -0.84054445    -0.00610063
 C        0.96393556     0.52906343    -0.00801697
 C       -1.40126358    -0.34843194     0.00289318
 C       -0.44871487    -1.32347212    -0.00088183
 C        2.08411135    -1.77395454     0.00202240
 C        2.15670205     1.43918007     0.00703966
 C       -2.89237297    -0.49634283     0.00407675
 H       -0.69641037    -2.38018920    -0.00367052
 H        3.03067965    -1.24662280    -0.13609091
 H        2.15041750    -2.32311484     0.94930465
 H        2.00023744    -2.52148802    -0.79507620
 H        2.04559246     2.26332873    -0.70549407
 H        2.32076479     1.88541280     0.99563063
 H        3.06500458     0.89339168    -0.26095300
 H       -3.35037736    -0.03844154     0.88825800
 H       -3.35249863    -0.03254271    -0.87591628
 H       -3.15855116    -1.55721265     0.00097499
          12
 2,3-Dichloropropanol
Cl       -0.60929965     1.44344906     0.10514052
Cl        2.39793521    -0.18848359    -0.19543824
 O       -2.78362172    -0.69199901    -0.39683474
 C       -0.37048535    -0.33817053    -0.18718345
 C       -1.62495116    -1.07990438     0.29265674
 C        0.87830760    -0.83269019     0.52149427
 H       -2.90862234     0.25202500    -0.24557535
 H       -0.27286146    -0.43718951    -1.26919325
 H       -1.72494680    -0.95625007     1.38257287
 H       -1.48688930    -2.14830393     0.08676648
 H        0.93575797    -1.92056989     0.43635614
 H        0.87623126    -0.55165174     1.57501246
          11
 2,3-Dihydrofuran
 C       -0.54392924     1.02976751     0.00751210
 O       -1.18086919    -0.17338549    -0.03471896
 C       -0.15590356    -1.19351986     0.04382316
 C        1.21476610    -0.47034863    -0.03736889
 C        0.78551689     0.98060262     0.02378603
 H       -0.28700579    -1.72371276     0.99353143
 H        1.75071397    -0.70380273    -0.96642765
 H        1.45349315     1.82839299     0.04365394
 H       -1.20968852     1.88329035     0.01568259
 H       -0.32443950    -1.89915270    -0.77409626
 H        1.87391852    -0.75899144     0.78915894
          11
 (Oxiran‐2‐yl)methanol
 O       -1.55333602     0.56356528     0.02745372
 O        1.97841578    -0.34663433    -0.07547717
 C       -0.31573148     0.05189884    -0.45899598
 C       -1.28815047    -0.83163917     0.19207192
 C        0.91892461     0.53238931     0.26287858
 H        2.79929072     0.03069883     0.25079127
 H       -0.22693625     0.01329944    -1.54554447
 H       -1.11274917    -1.15611854     1.21714155
 H       -1.90243777    -1.49822286    -0.41135605
 H        0.71511261     0.54552093     1.34500591
 H        1.13706034     1.56714043    -0.04570660
          19
      2,3-Xylenol
 C        2.57832230    -0.61432004     0.00000003
 C        1.22849541     0.06214238     0.00000000
 C        1.14937705     1.45769458    -0.00000000
 C       -0.08537132     2.09775026    -0.00000001
 C       -1.25446224     1.34701784    -0.00000000
 C       -1.18209120    -0.04727635     0.00000000
 C        0.05403881    -0.71103375    -0.00000001
 C        0.10939762    -2.21991185    -0.00000003
 O       -2.31527425    -0.81410455     0.00000003
 H        3.38598131     0.12178860     0.00000020
 H        2.70950777    -1.25715214     0.87873761
 H        2.70950794    -1.25715187    -0.87873772
 H        2.06388492     2.04259523     0.00000000
 H       -0.14019404     3.18171729    -0.00000002
 H       -2.22612602     1.83567771     0.00000001
 H        0.64272943    -2.60026151     0.87958527
 H       -0.89173669    -2.64999374    -0.00000074
 H        0.64273068    -2.60026143    -0.87958460
 H       -3.08168761    -0.23343501    -0.00000002
          15
 2,4-Dichorotoluene
 C       -0.92700331     0.30272714    -0.00000002
 C       -1.20434818    -1.07045078    -0.00000003
 C       -0.10160813    -1.93088261    -0.00000001
 C        1.20912588    -1.46364884     0.00000002
 C        1.43145135    -0.09133672     0.00000000
 C        0.36984080     0.80689157    -0.00000001
 C       -2.61110091    -1.60585018     0.00000001
 H       -2.60751178    -2.69831687    -0.00000087
 H       -3.16807297    -1.26327604    -0.87848481
 H       -3.16807236    -1.26327749     0.87848580
 H       -0.27846290    -3.00213516    -0.00000001
 H        2.04582285    -2.15140137     0.00000004
Cl        3.06842527     0.52404137     0.00000000
 H        0.54502599     1.87460212    -0.00000002
Cl       -2.24806932     1.45489115     0.00000001
          20
 2,4-Dimethylaniline
 C        0.64851558     1.05615480     0.01199158
 C       -0.71618052     0.77496117     0.00555883
 C       -1.13022216    -0.57301048     0.00303363
 C       -0.15973226    -1.58014850     0.00630279
 C        1.19520718    -1.26713478     0.00711093
 C        1.62887362     0.05920468     0.00954459
 N       -2.49263194    -0.89498852    -0.06209849
 H       -0.47503593    -2.62063879     0.00999762
 H        1.92553948    -2.07186443     0.01200793
 C        3.09770356     0.40965519    -0.01439834
 H        0.95783891     2.09938099     0.01799580
 C       -1.74069500     1.88153097    -0.00445347
 H       -3.10765506    -0.23404706     0.38991938
 H       -2.70540474    -1.83946420     0.22554419
 H       -1.26021798     2.86125879    -0.06318356
 H       -2.36096515     1.87907842     0.90363378
 H       -2.42532086     1.78777902    -0.85656024
 H        3.31293977     1.28430214     0.60840653
 H        3.44269216     0.64608697    -1.02931543
 H        3.71050210    -0.42024144     0.35038307
          24
 2,4-Dimethylpentan-3-ol
 O        0.27843276     1.61606692     0.29299266
 C       -0.02312000     0.37043238    -0.33649647
 C       -1.32873420    -0.23907846     0.22590581
 C        1.23743462    -0.50565282    -0.18616006
 C       -2.50106465     0.74129790     0.05826181
 C       -1.66978874    -1.58355165    -0.43410209
 C        2.42088005     0.13795203    -0.92517868
 C        1.59511932    -0.77867825     1.28311560
 H       -0.17944817     0.53364705    -1.41871849
 H       -1.18280585    -0.40081195     1.30109491
 H        1.02306107    -1.46316497    -0.67574389
 H       -2.33322505     1.67640007     0.60208022
 H       -3.42857296     0.30832789     0.44617483
 H       -2.66874354     0.98216499    -0.99958836
 H       -2.64007963    -1.94959377    -0.08286038
 H       -1.73239372    -1.48350772    -1.52492401
 H       -0.92829429    -2.35558576    -0.21210319
 H        2.19100809     0.29104030    -1.98570716
 H        3.31011963    -0.49798178    -0.86396879
 H        2.66240190     1.11143033    -0.49043436
 H        2.52328403    -1.35565473     1.34935021
 H        1.73864995     0.16074072     1.82415506
 H        0.81650076    -1.34967432     1.79845797
 H       -0.38419017     2.25839493     0.02926715
          19
  2,4-Pentanediol
 O       -2.38265446     0.74021453     0.47154631
 O        2.38265465     0.74021446    -0.47154615
 C        0.00000004     0.66001075    -0.00000010
 C       -1.28731872    -0.14369186     0.24374349
 C        1.28731881    -0.14369188    -0.24374355
 C       -1.69468621    -1.01749085    -0.93803939
 C        1.69468592    -1.01749107     0.93803931
 H       -2.14660713     1.32549861     1.19758671
 H        2.14660692     1.32549948    -1.19758567
 H       -0.18033214     1.31678249    -0.86307935
 H        0.18033223     1.31678264     0.86307902
 H       -1.14584243    -0.78913358     1.12607397
 H        1.14584266    -0.78913345    -1.12607416
 H       -1.79714056    -0.41093642    -1.84399827
 H       -0.96000672    -1.80540971    -1.12599420
 H       -2.66004509    -1.48784270    -0.73298357
 H        1.79713958    -0.41093688     1.84399845
 H        0.96000645    -1.80541012     1.12599338
 H        2.66004503    -1.48784265     0.73298392
          15
 2,4-Pentanedione
 C       -1.93119916    -1.09830674    -0.28437155
 C       -1.22170139     0.17769971     0.11183522
 O       -1.54008001     1.27097453    -0.29053699
 C       -0.00000007    -0.00000140     1.02751094
 C        1.22170145    -0.17769993     0.11183504
 C        1.93119740     1.09830778    -0.28437081
 O        1.54008176    -1.27097405    -0.29053777
 H       -2.42622999    -1.53144368     0.59295681
 H       -2.67146360    -0.89654809    -1.05936439
 H       -1.19710781    -1.83450252    -0.63014668
 H        0.09885959     0.89510123     1.64474789
 H       -0.09885991    -0.89510578     1.64474529
 H        2.67146107     0.89655095    -1.05936486
 H        1.19710497     1.83450344    -0.63014382
 H        2.42622904     1.53144374     0.59295758
          28
 2,6-Dimethyl-4-heptanone
 C        2.96316072     1.29495793    -0.23267237
 H        4.01562185     1.44840341     0.02875117
 H        2.34608103     1.69979874     0.57194908
 H        2.76109412     1.87162853    -1.14272093
 C        2.67567706    -0.19938377    -0.44746791
 H        3.33710025    -0.54641829    -1.25391337
 C        3.00752899    -1.02698920     0.80396608
 H        4.06040605    -0.90302565     1.07808822
 H        2.83432103    -2.09565991     0.63182142
 H        2.39654841    -0.71408177     1.65412625
 C        1.24404281    -0.45927010    -0.95450785
 H        1.06251039     0.11868022    -1.87349281
 H        1.13365663    -1.50969304    -1.25913515
 C        0.08803146    -0.13342982    -0.01325322
 O        0.22842570     0.47721119     1.02380692
 C       -1.27977155    -0.65033532    -0.45771728
 H       -1.37592512    -0.53072690    -1.54593956
 H       -1.25996082    -1.73822181    -0.29000547
 C       -2.47420320    -0.02397691     0.27556387
 H       -2.24424029    -0.05588459     1.34689257
 C       -3.75247532    -0.83374229     0.02178017
 H       -3.64081475    -1.87444838     0.34550049
 H       -4.01133087    -0.84286583    -1.04421684
 H       -4.60207082    -0.40421570     0.56294637
 C       -2.66393954     1.44719477    -0.12055359
 H       -1.76882275     2.03476390     0.09927613
 H       -3.50053961     1.89366180     0.42687770
 H       -2.88341000     1.53981626    -1.19180491
          20
 2,6-Dimethylaniline
 C       -1.19945373     1.40298069    -0.00173470
 C       -1.22255545     0.00896036    -0.00406976
 C        0.00000000    -0.69288033    -0.00875220
 C        1.22255545     0.00896037    -0.00406976
 C        1.19945371     1.40298070    -0.00173471
 C       -0.00000001     2.10831698    -0.00346129
 N        0.00000003    -2.09216823     0.04547296
 C        2.52930820    -0.74492290     0.00912517
 H        2.14408015     1.94017198     0.00160045
 H       -0.00000002     3.19301907    -0.00056037
 H       -2.14408018     1.94017195     0.00160046
 C       -2.52930820    -0.74492293     0.00912516
 H       -0.83232705    -2.53201678    -0.31692400
 H        0.83232700    -2.53201676    -0.31692425
 H       -3.37675766    -0.05642795     0.05184060
 H       -2.66061968    -1.36307698    -0.89094726
 H       -2.60117059    -1.41924751     0.87197631
 H        3.37675766    -0.05642793     0.05184066
 H        2.60117056    -1.41924752     0.87197630
 H        2.66061972    -1.36307692    -0.89094727
          19
      2,6-Xylenol
 C       -0.00627716    -0.66390818     0.00000001
 C       -1.22646073     0.02784183     0.00000001
 C       -1.18841013     1.42152565     0.00000002
 C        0.02059064     2.11381409     0.00000001
 C        1.21618098     1.40365965    -0.00000001
 C        1.22520489     0.00707074    -0.00000000
 O       -0.08270219    -2.02974665     0.00000002
 C       -2.52331796    -0.73967599    -0.00000003
 H       -2.12658989     1.96938243     0.00000003
 H        0.02956944     3.19856552     0.00000001
 H        2.16444041     1.93389080    -0.00000003
 C        2.51753065    -0.77429631    -0.00000002
 H        0.80456103    -2.39944772     0.00000015
 H        2.61308217    -1.41847497     0.88522021
 H        3.37794485    -0.10114141    -0.00000051
 H        2.61308171    -1.41847566    -0.88521979
 H       -2.60118596    -1.39186085    -0.87702153
 H       -3.37840868    -0.05889596     0.00000048
 H       -2.60118552    -1.39186166     0.87702090
          20
 2‐(acetyloxy)ethyl acetate
 C        2.37547167    -1.40321036     0.59759595
 C        1.60087058    -0.43444167    -0.25877183
 O        1.08922101    -0.69086591    -1.31998300
 O        1.52720777     0.77366415     0.34463862
 C        0.71027948     1.77496484    -0.27553626
 C       -0.71028020     1.77496482     0.27553665
 O       -1.52720856     0.77366405    -0.34463813
 C       -1.60087113    -0.43444185     0.25877211
 O       -1.08921893    -0.69086720     1.31998175
 C       -2.37547201    -1.40321068    -0.59759573
 H        3.22976588    -0.91644430     1.07195731
 H        1.70557889    -1.75580130     1.38903236
 H        2.69635093    -2.25183205    -0.00614860
 H        0.69949006     1.62739600    -1.35810187
 H        1.18744470     2.72903737    -0.03344360
 H       -1.18744552     2.72903728     0.03344391
 H       -0.69949085     1.62739615     1.35810229
 H       -2.69635532    -2.25183014     0.00614984
 H       -3.22976322    -0.91644404    -1.07196181
 H       -1.70557687    -1.75580558    -1.38902842
          11
  2-Aminoethanol
 O       -1.78949452    -0.19324207     0.00000015
 H       -2.51186494     0.43987528    -0.00000064
 C       -0.56448734     0.51866971    -0.00000007
 H       -0.47266462     1.16804654    -0.88798143
 H       -0.47266438     1.16804666     0.88798119
 C        0.57663499    -0.50059917    -0.00000016
 H        0.46894125    -1.14711239     0.87827841
 H        0.46894143    -1.14711206    -0.87827901
 N        1.92042643     0.07401336     0.00000009
 H        2.04608110     0.67080367     0.81262142
 H        2.04608115     0.67080426    -0.81262080
          14
 2-Bromo-2-methylpropane
 C       -1.46168981     1.43155100     0.29032747
 C       -1.01947797     0.00006593     0.00003700
 C       -1.46174569    -0.96722813     1.09444839
 C       -1.46177138    -0.46431939    -1.38477080
 H       -1.10095052     2.12326069    -0.47452740
 H       -2.55860537     1.47116080     0.29870489
 H       -1.10038460     1.77100883     1.26388499
Br        1.00418118    -0.00000793    -0.00000478
 H       -1.10038079     0.20895689    -2.16559380
 H       -1.10112871    -1.47261887    -1.60121911
 H       -2.55867897    -0.47663104    -1.42307047
 H       -1.10091920    -0.65112120     2.07601216
 H       -2.55865445    -0.99415709     1.12440746
 H       -1.10057635    -1.98006476     0.90127504
          17
 2-Bromo-3-methylbutane
Br       -1.32107534    -0.14625094    -0.03520404
 C        1.57737947    -0.31402077    -0.31051730
 C        0.51385531     0.55126340     0.38421970
 C        2.98231667     0.28228793    -0.08885036
 C        1.55372464    -1.77113397     0.17068006
 C        0.52741135     2.02999269     0.01998550
 H        1.36466327    -0.29503570    -1.38725298
 H        0.57499498     0.42213948     1.46762381
 H        3.73688759    -0.37765984    -0.52752244
 H        3.20915026     0.37605063     0.98000788
 H        3.09667469     1.26687523    -0.54843089
 H        2.31804704    -2.35556037    -0.35091447
 H        1.76783555    -1.82935355     1.24485943
 H        0.58472708    -2.24133252    -0.00666772
 H       -0.30922599     2.55375184     0.48629423
 H        0.45959389     2.16983990    -1.06303503
 H        1.45451593     2.49439324     0.37185049
          14
   2-Bromobutane
 C        2.21023970     1.38331612     0.12985969
 C        1.88648857    -0.03373337    -0.34624600
 C        0.71537990    -0.70583276     0.36374833
 C        0.52514718    -2.16499578    -0.02163428
 H       -0.32726058    -2.60880786     0.49678261
 H        3.09471660     1.76913040    -0.38571856
 H        2.41655086     1.40104667     1.20582289
 H        1.37874771     2.06555284    -0.06437496
 H        1.70227891    -0.04273587    -1.42676952
 H        2.75861950    -0.68193598    -0.17592256
 H        0.81023891    -0.59880200     1.44629148
Br       -0.98558767     0.27851053    -0.02226445
 H        0.36717067    -2.26964852    -1.09881303
 H        1.42611499    -2.72950129     0.24911313
          17
  2-Bromopentane
 C        2.07999468    -1.52481764    -0.55262237
 C        2.48345289    -0.17821470     0.05946912
 C        1.45492630     0.48404485     0.99282622
 C        0.17985862     1.08188004     0.38668740
 C        0.38029826     1.92265514    -0.86515178
Br       -1.20744934    -0.32002242     0.01344093
 H        2.92271266    -1.95984910    -1.10007891
 H        1.78087159    -2.23730087     0.22350220
 H        1.24144099    -1.42908850    -1.24585128
 H        2.76032473     0.52185975    -0.73824094
 H        3.39626643    -0.32223878     0.65081860
 H        1.95393810     1.33215029     1.48573416
 H        1.17586606    -0.20875956     1.79394999
 H       -0.32300904     1.67013553     1.15486446
 H        0.75086924     1.32472647    -1.70090347
 H       -0.55394024     2.39707020    -1.17262019
 H        1.11518156     2.71061129    -0.65619558
           9
  2-Bromopropene
 C        1.79012479     1.22122314    -0.00000000
 C        1.10192079    -0.10692372     0.00000001
Br       -0.81926253     0.01467373    -0.00000000
 C        1.67553107    -1.30285051    -0.00000000
 H        1.51153854     1.80853406     0.88111757
 H        1.51153874     1.80853394    -0.88111771
 H        2.87506413     1.07984945     0.00000013
 H        1.11001775    -2.22546511    -0.00000001
 H        2.75928112    -1.37544751     0.00000000
          15
   2-Butanethiol
 C        0.97801077     1.72411740    -0.00900142
 C        0.11617689     0.51378504     0.36348909
 C       -1.25759623     0.56565443    -0.31839306
 C       -2.23579206    -0.53235191     0.10521728
 S        1.10328414    -0.98907573    -0.07758345
 H        0.45749385     2.64939644     0.25935616
 H        1.93897508     1.70722180     0.51202347
 H        1.17388425     1.74946664    -1.08641301
 H       -0.01710878     0.49197289     1.45033318
 H       -1.69769617     1.54492372    -0.08197213
 H       -1.11458992     0.54085239    -1.40532534
 H        0.30529876    -1.90883740     0.49305070
 H       -3.21606236    -0.37601304    -0.35527852
 H       -1.88575484    -1.52328847    -0.19929018
 H       -2.37793571    -0.54129421     1.19217958
          22
 2-Butoxyethanol
 C       -4.39261612    -0.39769208     0.01021360
 C       -3.14041990     0.48423660    -0.01285988
 C       -1.84062306    -0.32715104     0.01025238
 C       -0.59711129     0.55164871    -0.01223245
 O        0.54697439    -0.27449569     0.01029460
 C        1.75852041     0.43773164    -0.00961155
 C        2.90550348    -0.57062710    -0.00699544
 O        4.16832125     0.06900996    -0.03864486
 H       -5.30583849     0.20540990    -0.00690139
 H       -4.41923509    -1.06866881    -0.85550174
 H       -4.42054144    -1.02057020     0.91113756
 H       -3.15805902     1.12038335    -0.90781957
 H       -3.15958367     1.16816704     0.84617291
 H       -1.80690186    -0.95886344     0.90659562
 H       -1.80492339    -1.00574377    -0.85100283
 H       -0.59098733     1.18659289    -0.91569134
 H       -0.59240335     1.23315955     0.85711348
 H        1.83406594     1.08048635    -0.90232178
 H        1.84008833     1.09922203     0.87374634
 H        2.79802421    -1.24080583     0.85885657
 H        2.84761763    -1.18843973    -0.90826269
 H        4.29011430     0.52970913     0.79663620
           8
 2-Chloro-1,1,2,2-tetrafluoroethane
Cl       -1.86941476    -0.47904988     0.00728884
 F        1.87659562     0.57898322    -0.41512183
 F        0.97932741    -1.38850225    -0.53380936
 F        0.88445481    -0.25949054     1.31494382
 F       -0.52267539     1.72462051     0.02485302
 C        0.84725207    -0.17145841    -0.00920864
 C       -0.45532265     0.48493068    -0.49741834
 H       -0.45946930     0.53044393    -1.58874060
           8
  2-Chloro-1,1,1-trifluoroethane
Cl       -1.97506316    -0.02217847    -0.00000008
 F        1.86274691     0.79697002    -0.00000077
 F        0.81325323    -0.75875537     1.08058524
 F        0.81325168    -0.75875496    -1.08058539
 C        0.76598391     0.02126803     0.00000010
 C       -0.46046086     0.92421190     0.00000124
 H       -0.44193504     1.54734015    -0.89357314
 H       -0.44193522     1.54733778     0.89357728
          14
 2-Chloroaniline
Cl        2.08342074    -0.51034229     0.00478538
 C        0.33425471    -0.32672673    -0.00312630
 C       -0.46370179    -1.46395604    -0.00631047
 H        0.01013977    -2.43875593    -0.00810584
 C       -1.84988121    -1.33943810    -0.00254412
 H       -2.47370063    -2.22593574    -0.00541235
 C       -2.41740087    -0.06583007     0.00609165
 H       -3.49650103     0.04946617     0.01204232
 C       -1.61394778     1.06630713     0.00891823
 H       -2.06382553     2.05521343     0.01167330
 C       -0.21204978     0.96835685     0.00119432
 N        0.58487386     2.09972128    -0.05533516
 H        1.53931982     1.97564799     0.24692810
 H        0.16193761     2.94486355     0.29539119
          14
  2-Chlorobutane
 C        1.24647646     0.59059850    -0.33130414
 C       -0.11662798     0.55728028     0.35681028
Cl       -0.99121223    -1.00281750    -0.05488683
 C       -1.01179501     1.73047326    -0.01746569
 H       -1.98145901     1.66330595     0.48070270
 C        2.22320103    -0.49412887     0.12660530
 H        1.09521147     0.53625802    -1.41576837
 H        1.67587323     1.58103760    -0.12534784
 H        0.01011003     0.50409548     1.44131500
 H       -1.17990797     1.76282222    -1.09783344
 H       -0.53087723     2.66791626     0.28523442
 H        3.18729372    -0.38299320    -0.37854095
 H        2.40291186    -0.43378082     1.20584338
 H        1.83632541    -1.49212812    -0.09438310
           9
 2-Chloroethanol
Cl       -1.61447434     0.08424504     0.00000010
 C        0.05062517    -0.60796170    -0.00000052
 H        0.14533334    -1.23006486     0.89016987
 H        0.14533316    -1.23006387    -0.89017161
 C        1.08532121     0.50758788    -0.00000004
 H        0.94143955     1.13923715    -0.88880217
 H        0.94143872     1.13923744     0.88880181
 O        2.34944209    -0.13176514     0.00000072
 H        3.03153908     0.54491501    -0.00000629
          18
 2-Chloronaphthalene
 C        3.06035344    -1.17772830     0.00000678
 C        3.41330849     0.19208207     0.00000995
 C        1.73953817    -1.55567810    -0.00000773
 C        2.43661638     1.15841584     0.00001465
 C        1.06373248     0.80345590     0.00000150
 C        0.70696809    -0.58226587    -0.00001716
 C       -0.66486997    -0.94365878    -0.00002760
 C        0.02873769     1.77378065    -0.00000338
 C       -1.29378689     1.40616265    -0.00001192
 C       -1.62781757     0.03302753    -0.00001395
Cl       -3.32204143    -0.41267783     0.00001687
 H        3.84099906    -1.93172722     0.00003503
 H        4.46078459     0.47572044     0.00001884
 H        1.46621037    -2.60676705     0.00004200
 H        2.70255526     2.21157896     0.00003435
 H       -0.94514739    -1.99109098    -0.00005129
 H        0.29720494     2.82617901    -0.00004627
 H       -2.08425351     2.14699780    -0.00003611
          11
 2-Chloropropane
 C       -1.18071777    -1.27397655    -0.12954201
 C       -0.53549266    -0.00000000     0.39743073
 C       -1.18071776     1.27397655    -0.12954201
 H       -0.68269965     2.16309825     0.26343511
 H       -0.68269969    -2.16309826     0.26343515
 H       -1.13907421    -1.30741957    -1.22207560
 H       -2.23312854    -1.30226277     0.17637038
 H       -0.53070723     0.00000000     1.48950092
Cl        1.24314370    -0.00000000    -0.04531272
 H       -1.13907426     1.30741955    -1.22207560
 H       -2.23312852     1.30226280     0.17637042
           9
 2-Chloropropene
 C        1.27067131    -1.20287253    -0.00000000
 C        0.55152576     0.10950709     0.00000000
Cl       -1.20562419    -0.04881411     0.00000000
 C        1.09957884     1.31856691    -0.00000000
 H        1.00211760    -1.79473822    -0.88137904
 H        1.00211762    -1.79473822     0.88137904
 H        2.35182979    -1.04080017    -0.00000001
 H        0.50695070     2.22411564    -0.00000001
 H        2.17981952     1.41845045     0.00000001
          15
 2-Chlorotoluene
 C       -0.32597233    -0.31811233     0.00000005
 C        0.20622263     0.97748923     0.00000004
 C        1.60158524     1.08393020    -0.00000002
 C        2.42513487    -0.03850246    -0.00000006
 C        1.86209471    -1.31169283     0.00000001
 C        0.47725379    -1.45418820     0.00000006
 C       -0.66709374     2.20401144     0.00000003
 H       -0.05778666     3.11096854     0.00000111
 H       -1.32101066     2.22825233     0.87821933
 H       -1.32100908     2.22825339    -0.87822044
 H        2.04409500     2.07580430    -0.00000005
 H        3.50333299     0.08277966    -0.00000011
 H        2.49272068    -2.19450950     0.00000002
 H        0.01571373    -2.43455470     0.00000009
Cl       -2.06894696    -0.53911193    -0.00000003
          10
 (2E)-2-butenenitrile
 C       -2.45932926     0.00628139     0.00002941
 C       -1.01306335     0.38193399    -0.00003149
 C       -0.00050596    -0.49445398    -0.00002199
 C        1.36801426    -0.09852626    -0.00002619
 N        2.48764233     0.20078674     0.00003536
 H       -2.96679817     0.42325627    -0.87843464
 H       -2.96672037     0.42330953     0.87851347
 H       -2.59966676    -1.07774522     0.00007495
 H       -0.78174183     1.44507649    -0.00006311
 H       -0.18669306    -1.56559588     0.00001662
          21
 2-Ethoxy-2-methylpropane
 O        0.48252142     0.47661299     0.00001129
 C       -0.87476085     0.01486334    -0.00000033
 C       -1.69251703     1.31139584     0.00003071
 C       -1.18586083    -0.80244625     1.26539079
 C       -1.18585850    -0.80238388    -1.26543242
 C        1.52430295    -0.47730733     0.00000017
 C        2.84253556     0.28446382     0.00000005
 H       -1.45412201     1.90779318    -0.88526763
 H       -1.45412628     1.90774837     0.88536039
 H       -2.76549265     1.09768110     0.00002267
 H       -0.89870641    -0.24096348     2.15974349
 H       -2.25732793    -1.01807663     1.32427400
 H       -0.65868903    -1.76107747     1.27526235
 H       -0.89870486    -0.24085558    -2.15975672
 H       -2.25732503    -1.01801413    -1.32432701
 H       -0.65868436    -1.76101333    -1.27535182
 H        1.46970944    -1.12870172    -0.88576004
 H        1.46971653    -1.12871370     0.88575203
 H        3.68737536    -0.41136208    -0.00000629
 H        2.91550988     0.92220733     0.88568373
 H        2.91550439     0.92221704    -0.88567708
          16
 2-Ethoxyethanol
 C       -3.03402636    -0.34056057     0.01364263
 C       -1.80303510     0.55068602    -0.01841867
 O       -0.65283860    -0.26720086     0.01298849
 C        0.55299262     0.45455512    -0.01454523
 C        1.70821647    -0.54423794    -0.00170179
 O        2.96556301     0.10559424    -0.04085581
 H       -3.94468177     0.26561226    -0.00995494
 H       -3.04192557    -1.01408424    -0.84809506
 H       -3.04394828    -0.94821268     0.92305692
 H       -1.80019928     1.17493360    -0.92835410
 H       -1.80212571     1.24043153     0.84339949
 H        0.62324640     1.08857104    -0.91392643
 H        0.62924237     1.12587230     0.86184936
 H        1.60673940    -1.20601947     0.87129699
 H        1.65507770    -1.17206181    -0.89631538
 H        3.08423327     0.57567558     0.78963220
          21
 2-Ethoxyethyl acetate
 C        2.39494734     0.23330899     0.02460019
 O        1.60128993    -0.85900965     0.09300859
 C        3.73922540    -0.12692249    -0.56353796
 O        2.06362001     1.33072729     0.39373497
 C        0.30031218    -0.67514806     0.67193408
 C       -0.69879027    -0.20478913    -0.37955786
 O       -1.96556311    -0.20406743     0.23063672
 C       -2.99754253     0.26134490    -0.61479005
 C       -4.30773503     0.22357429     0.15458983
 H        4.33977974     0.77479424    -0.67686021
 H        3.60916621    -0.61912290    -1.53114291
 H        4.25308705    -0.83448902     0.09403999
 H        0.35446482     0.04497183     1.49081917
 H        0.00630573    -1.65390140     1.05678008
 H       -0.67277110    -0.88557445    -1.24740637
 H       -0.42365502     0.80163436    -0.73067912
 H       -3.06015849    -0.36911831    -1.51837045
 H       -2.77544018     1.28755370    -0.95294952
 H       -5.12925628     0.57894051    -0.47471332
 H       -4.24899862     0.85975254     1.04228295
 H       -4.53358789    -0.79655311     0.47816332
          21
 2-Ethylbutanol
 C        1.40889105    -0.50341951     0.40718688
 C        2.61548302     0.08389819    -0.33596116
 C        0.03609882    -0.01362478    -0.09394204
 C       -0.21404333     1.43679759     0.32749081
 O       -1.38543316     1.90225923    -0.32912020
 C       -1.11805482    -0.91417151     0.38969629
 C       -1.19837563    -2.27290538    -0.31427585
 H        1.49420026    -0.28701625     1.48171777
 H        1.44804438    -1.59496402     0.32104200
 H        2.67455590     1.17249382    -0.23849785
 H        2.56780167    -0.14886877    -1.40559086
 H        3.55235177    -0.32905924     0.05188898
 H        0.03947275    -0.02525735    -1.19385692
 H        0.65007296     2.06542530     0.06518330
 H       -0.33039755     1.47965900     1.42431149
 H       -1.57227126     2.79188968    -0.01885570
 H       -2.05697545    -0.37438100     0.23248377
 H       -1.02095197    -1.06372966     1.47468141
 H       -0.29536495    -2.87413504    -0.16452095
 H       -1.33585118    -2.14639933    -1.39405898
 H       -2.04431998    -2.85819007     0.06052804
          27
 2-Ethylhexanol
 C       -3.11047046    -0.41714693     0.26836178
 C       -1.75716126     0.09565235    -0.23900457
 C       -0.56363954    -0.66219466     0.35633686
 C        0.82044637    -0.16749771    -0.11738581
 C        1.85696037    -1.27436066     0.14354282
 O        3.16924090    -0.99959976    -0.32458181
 C       -4.30257488     0.32765463    -0.34029383
 H       -3.19709651    -1.48970616     0.04858389
 H       -3.14291499    -0.32918578     1.36252832
 H       -1.67665408     1.16745756    -0.01602436
 H       -1.72607754     0.01172252    -1.33458296
 H       -0.67264426    -1.72615576     0.10442679
 H       -0.60587476    -0.60770446     1.45363439
 C        1.19915972     1.17492232     0.54454890
 H        0.76684061    -0.01550656    -1.20857938
 H        1.48761570    -2.22141498    -0.28266944
 H        1.96151952    -1.42949447     1.22462196
 H        3.12362633    -0.89152524    -1.27941127
 H       -5.25318466    -0.05924181     0.04043552
 H       -4.26155937     1.39773745    -0.10756616
 H       -4.31593912     0.22848797    -1.43159395
 H        1.49664052     0.97592290     1.58360573
 C        2.30285710     1.97323849    -0.16110775
 H        0.30245429     1.80290289     0.60552466
 H        2.47484028     2.92851537     0.34608928
 H        3.24161283     1.41729985    -0.17856232
 H        2.02059651     2.19888212    -1.19670020
          32
 2-Ethylhexyl acetate 
 C        4.45300746    -0.06785532     0.87643981
 C        3.33582225     0.45849929     0.00425827
 O        2.13622762     0.06443344     0.47580436
 C        0.98635245     0.50315297    -0.27229084
 C       -0.26639509    -0.08244495     0.37784004
 C       -1.51199557     0.51974494    -0.30245758
 C       -2.84674836     0.13489621     0.34774939
 O        3.47695808     1.13803753    -0.98054991
 H       -0.26405693     0.25691379     1.42354340
 C       -0.24220287    -1.62732097     0.41052399
 H        1.09966368     0.18898921    -1.31502747
 H        0.95980094     1.59807910    -0.26595069
 H        4.32258966     0.28047661     1.90499120
 H        5.41057147     0.27398200     0.48536204
 H        4.42800169    -1.16125823     0.89832681
 H       -1.53044734     0.23812645    -1.36384055
 H       -1.41890174     1.61433039    -0.28767197
 C       -4.04801727     0.85006570    -0.28274620
 H       -2.80881793     0.36764615     1.42143112
 H       -3.00173961    -0.94933814     0.27790878
 C       -5.38323605     0.46423578     0.36104741
 H       -4.08002341     0.62443453    -1.35707264
 H       -3.90374304     1.93598472    -0.20609975
 H       -6.22052060     0.99055503    -0.10813221
 H       -5.39269575     0.70877116     1.42922552
 H       -5.57179242    -0.61125060     0.26784711
 H       -1.06496203    -1.97634648     1.04461534
 H        0.67946237    -1.93582861     0.91488010
 C       -0.32855137    -2.32664601    -0.95259584
 H       -0.27141058    -3.41243132    -0.82705765
 H        0.49054382    -2.03397494    -1.61766576
 H       -1.26839356    -2.10720129    -1.46926474
          17
 2-Fluoro-2-methylbutane
 F       -0.37900603     0.03512645    -1.32652209
 C       -0.41305181    -0.00235537     0.07736153
 C       -0.54617298     1.44332620     0.55474603
 C        0.88714729    -0.67868584     0.53894461
 C        2.16718665    -0.01116942     0.02645171
 C       -1.63439345    -0.83377201     0.46530736
 H        0.28302853     2.05439518     0.19069746
 H       -0.55861093     1.49169235     1.64809867
 H       -1.47766655     1.87754236     0.18037165
 H        0.85875573    -1.71791230     0.18984690
 H        0.88842175    -0.71826813     1.63516482
 H        2.31402439     0.98410010     0.45697897
 H        2.13230834     0.09160201    -1.06128094
 H        3.04399722    -0.61238968     0.28488980
 H       -2.54738668    -0.37480327     0.07496872
 H       -1.72455532    -0.90972968     1.55334716
 H       -1.55338615    -1.84421930     0.05420598
           9
 2-Fluoropropene
 C        1.43274766     0.31786908     0.00000000
 C       -0.04830056     0.13194754    -0.00000001
 F       -0.39177467    -1.16840603     0.00000000
 C       -0.99004233     1.06585086     0.00000000
 H        1.87839350    -0.15653325     0.88171907
 H        1.87839354    -0.15653353    -0.88171889
 H        1.69217499     1.37786576    -0.00000016
 H       -2.03974894     0.80071898     0.00000001
 H       -0.72003475     2.11316437    -0.00000001
          15
 2-Fluorotoluene
 C        0.45246608     0.65302503     0.00000001
 C        0.51196951    -0.74108691    -0.00000002
 C       -0.70645325    -1.42353707    -0.00000003
 C       -1.92316713    -0.74229602     0.00000000
 C       -1.94049494     0.64997799     0.00000002
 C       -0.74032304     1.35914263     0.00000001
 C        1.84431167    -1.44399835     0.00000003
 H        1.71224923    -2.52864451    -0.00000152
 H        2.43914131    -1.17143086    -0.87852613
 H        2.43913997    -1.17143330     0.87852787
 H       -0.69559526    -2.50975388    -0.00000009
 H       -2.85401431    -1.29944338    -0.00000002
 H       -2.88254116     1.18814153     0.00000003
 H       -0.71310818     2.44296363     0.00000000
 F        1.60957581     1.33455510    -0.00000002
          24
      2-Heptanol
 C        4.21835595     0.18391126     0.21325442
 C        2.89562604    -0.42223393    -0.26558474
 C        1.66887303     0.39438815     0.15699710
 C        0.34232370    -0.21196883    -0.31303206
 C       -0.87999157     0.61036074     0.10916455
 C       -2.21113773    -0.00612984    -0.32088962
 O       -2.30171912    -1.27576365     0.32293065
 H        4.24761290     0.25568570     1.30642947
 H        2.90925064    -0.51415251    -1.35996564
 H        1.65744094     0.48914671     1.25213551
 H        0.35398202    -0.30699327    -1.40835023
 H       -0.89338812     0.72132054     1.20178512
 C       -3.40591591     0.87860117     0.04008313
 H        5.07467184    -0.42034564    -0.10331590
 H        2.79876518    -1.44496692     0.12227797
 H        1.76416337     1.41831921    -0.23260727
 H        0.23708121    -1.22840138     0.08206611
 H       -0.81286666     1.62211750    -0.31129257
 H       -2.19188829    -0.14574465    -1.41633344
 H        4.35847309     1.19478462    -0.18637763
 H       -4.34803478     0.40783643    -0.26549525
 H       -3.34427712     1.85051654    -0.46083064
 H       -3.44434306     1.04468564     1.12157840
 H       -3.12946223    -1.68673131     0.05783729
          22
     2-Heptanone
 C       -4.18441604    -0.24448381    -0.00001790
 C       -2.84490973     0.49824345     0.00006616
 C       -1.63402242    -0.44218361    -0.00003956
 C       -0.29316633     0.29949637     0.00004361
 C        0.91079142    -0.64239666    -0.00005757
 H        0.88527759    -1.31388276     0.87092113
 C        2.25798779     0.07200271    -0.00001805
 C        3.49091120    -0.81868280     0.00006244
 H       -5.02855572     0.45240849     0.00006053
 H       -4.28195655    -0.88545521     0.88357075
 H       -4.28195619    -0.88525590    -0.88375111
 H       -2.78976907     1.15701103    -0.87663137
 H       -2.78976976     1.15681330     0.87691232
 H       -1.68926017    -1.10290718     0.87717572
 H       -1.68925918    -1.10270917    -0.87740399
 H       -0.22997701     0.95974299    -0.87275105
 H       -0.22998375     0.95955177     0.87298462
 O        2.34485234     1.27807694    -0.00004224
 H        4.39214965    -0.20425288    -0.00010657
 H        3.49056877    -1.47236292    -0.87960125
 H        3.49067536    -1.47199696     0.88000018
 H        0.88525831    -1.31370360    -0.87117533
          10
 2-Mercaptoethanol
 S       -1.65830929    -0.13309942     0.00000045
 O        2.32952728     0.13252119     0.00000134
 C        0.01861947     0.61701185    -0.00000077
 C        1.05950847    -0.49636154    -0.00000088
 H       -2.34367797     1.02358197    -0.00000395
 H        3.00445963    -0.55154684    -0.00000654
 H        0.14772190     1.23692236    -0.88955499
 H        0.14772299     1.23692307     0.88955282
 H        0.92166051    -1.13161395    -0.88876283
 H        0.92165874    -1.13161602     0.88875941
          13
 2-Methoxyethanol
 C        2.24817981     0.24113519     0.12650364
 O        0.94016650     0.22246072    -0.38417297
 C        0.09519400    -0.66749179     0.30357944
 C       -1.31180214    -0.54939489    -0.24915647
 O       -1.87160846     0.67189478     0.19695004
 H        2.82336499     0.95418634    -0.46978248
 H        2.73096988    -0.74810641     0.05871513
 H        2.27194213     0.55981204     1.18113415
 H        0.07830874    -0.43935610     1.38260933
 H        0.44633790    -1.70819269     0.18695516
 H       -1.89758851    -1.41501313     0.10242910
 H       -1.25997428    -0.59831076    -1.34724008
 H       -2.69346474     0.81903260    -0.27772373
          17
 2-Methoxyphenol
 O       -1.65159750    -0.79019720    -0.44071135
 O       -0.88705263     1.85659458    -0.17539955
 C       -0.34872225    -0.45593486    -0.18990392
 C        0.06575463     0.88421908    -0.07438324
 C        0.60453429    -1.46841594    -0.12338838
 C        1.41517510     1.17237664     0.12479728
 C        1.95518675    -1.17646544     0.06132497
 C        2.35854618     0.14846658     0.19190050
 C       -2.58883166    -0.48970923     0.58880702
 H        0.25762564    -2.49091575    -0.22882206
 H        1.72558805     2.21110428     0.21604277
 H        2.68177516    -1.98029975     0.10779528
 H        3.40468868     0.39391235     0.34130251
 H       -3.55558478    -0.85785771     0.23812097
 H       -2.32379567    -1.00645876     1.52097618
 H       -2.65361724     0.58629403     0.77560405
 H       -0.46365756     2.71620054    -0.08879987
          22
 2-Methyl-1,3-pentanediol
 C        0.94951143    -1.76752844     0.13551202
 C        0.68225162    -0.29778514    -0.22131544
 C        1.77819486     0.59904742     0.36295895
 O        3.01671275     0.22759442    -0.22914854
 C       -0.70764063     0.19429505     0.23291901
 C       -1.87115664    -0.63845275    -0.32389860
 C       -3.24048957    -0.14305534     0.15142443
 O       -0.88838417     1.57908867    -0.07491784
 H        0.32327429    -2.45430771    -0.43950610
 H        0.76204470    -1.95100622     1.20098917
 H        1.99488489    -2.00932340    -0.06835432
 H        0.73554876    -0.19004168    -1.31607639
 H        1.80804282     0.46770710     1.45866224
 H        1.53748640     1.64998939     0.16141321
 H        3.70410608     0.78866024     0.13856293
 H       -0.74782161     0.15971539     1.33138717
 H       -1.73912820    -1.68662343    -0.03627425
 H       -1.82353418    -0.61435307    -1.42327148
 H       -4.04905937    -0.72679000    -0.29909882
 H       -3.38524241     0.90861218    -0.10765620
 H       -3.33181026    -0.23015974     1.23995411
 H       -0.87940936     1.66500334    -1.03473226
          18
 2-Methyl-1-butanol
 C        2.60221610    -0.12396283    -0.28196017
 C        1.29172843    -0.67205236     0.29369121
 C        0.02700325     0.05113353    -0.20211959
 C       -1.22060353    -0.69341506     0.27752358
 O       -2.36480797    -0.09394979    -0.31272792
 H        3.45708319    -0.71532563     0.06121685
 H        2.77826849     0.91294593     0.01955536
 H        2.59479726    -0.15492167    -1.37742366
 H        1.21264765    -1.73747618     0.03959244
 H        1.32707628    -0.62276174     1.39124018
 C       -0.02573292     1.52473658     0.22352094
 H        0.01378130     0.00790833    -1.30082085
 H       -1.14595732    -1.75646777    -0.00442855
 H       -1.27341757    -0.64880679     1.37909543
 H       -3.14793627    -0.51815387     0.04683781
 H       -0.97268165     1.97330105    -0.08482823
 H        0.78787474     2.10542135    -0.22016814
 H        0.05350474     1.61616092     1.31441531
          15
 2-Methyl-1-propanol
 C        0.61838189     1.46673469     0.12733918
 C        0.50965718     0.00777677    -0.33099854
 C        1.77069283    -0.79492964     0.01286326
 C       -0.73204400    -0.66945005     0.26619665
 O       -1.94831291    -0.01224288    -0.05363467
 H        1.44035296     1.98296617    -0.37924791
 H        0.80558329     1.51969659     1.20687961
 H       -0.31053366     2.00557078    -0.07591301
 H        0.38844242    -0.00168047    -1.42623451
 H        2.66039035    -0.34346107    -0.43742024
 H        1.70206898    -1.82843566    -0.34416157
 H        1.92991434    -0.82645052     1.09742841
 H       -0.76140916    -1.72759489    -0.04145427
 H       -0.67010188    -0.65370812     1.36155000
 H       -2.06198374    -0.05323703    -1.00798675
          27
 2‐(tert‐butoxy)‐2‐methylpropane
 O        0.00000001    -0.00000055     0.66630116
 C        1.28987632     0.00087148     0.03528338
 C       -1.28987632    -0.00087153     0.03528343
 C        1.68117713    -1.41256189    -0.43879743
 C        2.21784426     0.41194505     1.19064540
 C        1.44305531     1.01291566    -1.11213623
 C       -2.21784422    -0.41194690     1.19064483
 C       -1.68117706     1.41256259    -0.43879528
 C       -1.44305544    -1.01291391    -1.11213775
 H        1.13186941    -1.72064717    -1.33035861
 H        1.48560855    -2.13820345     0.35601955
 H        2.74897725    -1.44789303    -0.67976071
 H        1.95200192     1.40929784     1.55188507
 H        2.11350383    -0.28935088     2.02317130
 H        3.26401512     0.42123344     0.86959277
 H        1.17908905     2.02177528    -0.78388740
 H        0.83132954     0.75658715    -1.98074072
 H        2.48672193     1.02831889    -1.44347747
 H       -3.26401504    -0.42123537     0.86959208
 H       -1.95200145    -1.40930003     1.55188325
 H       -2.11350418     0.28934804     2.02317160
 H       -1.48560759     2.13820310     0.35602245
 H       -1.13186986     1.72064867    -1.33035649
 H       -2.74897735     1.44789440    -0.67975771
 H       -1.17908978    -2.02177418    -0.78389045
 H       -2.48672196    -1.02831607    -1.44347934
 H       -0.83132931    -0.75658441    -1.98074167
          22
 2-Methyl-2,4-pentanediol
 C       -0.18626145     0.63388938     0.41631714
 C        1.18793222     0.07058197     0.00116647
 C       -1.45085920     0.09471940    -0.27914270
 C        2.28967072     0.83244142     0.75686763
 C        1.43011621     0.16337022    -1.51433634
 O        1.20478689    -1.30219309     0.41172668
 C       -1.81338238    -1.33670142     0.09725977
 O       -2.57494150     0.89234406     0.09745692
 H       -0.15191909     1.71867296     0.24359666
 H       -0.30320681     0.49275493     1.49717976
 H       -1.31545739     0.15150022    -1.37128752
 H        3.27496881     0.41106177     0.52320834
 H        2.13385232     0.75464720     1.83663707
 H        2.30955552     1.89223203     0.48233234
 H        2.44504862    -0.17411861    -1.75690922
 H        1.33191079     1.19291735    -1.87460365
 H        0.72763452    -0.46602512    -2.06566956
 H        2.06165827    -1.67016084     0.17312901
 H       -1.96645397    -1.41043107     1.17881227
 H       -1.01664399    -2.02571195    -0.18326902
 H       -2.74445499    -1.62317069    -0.40005717
 H       -2.39199519     1.80351509    -0.15040767
          16
 2-Methyl-2-nitropropane
 O       -1.44464528     1.06724564    -0.00000004
 O       -1.46123044    -1.09760104    -0.00000002
 N       -0.88950100    -0.02054968    -0.00000004
 C        0.65932275    -0.00660929     0.00000000
 C        1.07743179     0.74958610     1.26712020
 C        1.16809300    -1.44480204    -0.00000031
 C        1.07743193     0.74958667    -1.26711980
 H        0.75112704     0.22000073     2.16728096
 H        0.65091386     1.75389763     1.27591338
 H        2.16802758     0.82773634     1.29478295
 H        0.82925426    -1.98854612    -0.88391834
 H        2.26235814    -1.42758079    -0.00000032
 H        0.82925427    -1.98854651     0.88391748
 H        0.75112736     0.22000169    -2.16728085
 H        2.16802772     0.82773700    -1.29478235
 H        0.65091395     1.75389819    -1.27591263
          25
  2‐Methyl‐5‐(propan‐2‐yl)phenol
 C        3.09405991    -0.03229248     1.26904810
 C        2.37665521     0.46297797     0.00000242
 C        3.09405554    -0.03227549    -1.26905244
 C        0.90403997     0.08252756     0.00000173
 C       -0.07744786     1.07243339     0.00000329
 C        0.49341076    -1.25626295    -0.00000131
 C       -1.43351239     0.74478533     0.00000181
 C       -0.85951723    -1.57712977    -0.00000270
 O       -2.32012996     1.78305989     0.00000356
 C       -1.85130484    -0.59408497    -0.00000122
 C       -3.32001124    -0.94201614    -0.00000278
 H        3.09260748    -1.12617033     1.32472476
 H        4.13790742     0.29996669     1.27751089
 H        2.60682373     0.34786467     2.17204606
 H        2.42538499     1.55907943     0.00000968
 H        3.09260110    -1.12615257    -1.32474452
 H        2.60681710     0.34789513    -2.17204352
 H        4.13790351     0.29998232    -1.27751376
 H        0.19379108     2.12374279     0.00000567
 H        1.22951729    -2.05361466    -0.00000258
 H       -1.16206035    -2.62112937    -0.00000500
 H       -3.21700086     1.43677030     0.00000239
 H       -3.83972698    -0.54915797    -0.88501237
 H       -3.46236096    -2.02528173    -0.00000509
 H       -3.83972801    -0.54916158     0.88500781
          17
 2-Methylaniline
 C       -0.65770364    -1.40248563     0.00388932
 C        0.54615677    -0.69887644     0.00480034
 C        0.50415040     0.71140780     0.00608361
 C       -0.73558885     1.36340094     0.00383155
 C       -1.92186646     0.63822503    -0.00225672
 C       -1.89096003    -0.75372749     0.00031308
 N        1.69074191     1.45074437    -0.05271223
 H       -0.76104205     2.45021503     0.00422062
 H       -2.87066898     1.16587566    -0.00426643
 H       -2.81126763    -1.32763748    -0.00244214
 H       -0.62211697    -2.48885691     0.00393172
 C        1.87204197    -1.41689115    -0.00575299
 H        2.48985237     1.01597800     0.38434836
 H        1.59497227     2.41324888     0.23684703
 H        1.73159106    -2.49906248    -0.06343083
 H        2.45917065    -1.21491657     0.90193922
 H        2.49019364    -1.10986697    -0.85863056
          18
 2-Methylbenzofuran
 C       -3.38956222    -0.09626486    -0.00000002
 C       -1.91923823     0.11962491     0.00000002
 O       -1.14733975    -1.01794884     0.00000001
 C        0.15458690    -0.60855678     0.00000000
 C        0.22167996     0.79669176     0.00000000
 C       -1.15080092     1.23820171     0.00000001
 C        1.47939073     1.41094279    -0.00000000
 C        2.61153908     0.60354207    -0.00000001
 C        2.51055142    -0.79690928    -0.00000001
 C        1.27017123    -1.43118222     0.00000000
 H       -3.70627371    -0.66379917    -0.88248759
 H       -3.70627377    -0.66379919     0.88248751
 H       -3.90969070     0.86378403    -0.00000003
 H       -1.51515376     2.25436815     0.00000001
 H        1.56976653     2.49246739     0.00000000
 H        3.59503198     1.06247249    -0.00000001
 H        3.41450848    -1.39701589    -0.00000002
 H        1.17401381    -2.51081578     0.00000000
          18
 2-Methyl-1-benzothiophene
 C       -3.38991098     0.59373151    -0.00000009
 C       -1.90497209     0.40081299     0.00000002
 S       -1.22794342    -1.22071275     0.00000004
 C        0.40572560    -0.59740420     0.00000002
 C        0.40293699     0.81841796     0.00000003
 C       -0.93322855     1.34959713     0.00000003
 C        1.63378159     1.49418825     0.00000003
 C        2.81512731     0.76883205    -0.00000001
 C        2.79661298    -0.63498846    -0.00000006
 C        1.59376023    -1.32940310    -0.00000002
 H       -3.85764447     0.14181841    -0.88204756
 H       -3.85764478     0.14181716     0.88204656
 H       -3.62778581     1.66086539     0.00000061
 H       -1.15136151     2.41185038     0.00000005
 H        1.65278008     2.57987894     0.00000006
 H        3.76689265     1.29029321    -0.00000003
 H        3.73189039    -1.18526284    -0.00000011
 H        1.57858382    -2.41418671    -0.00000006
          16
 2-Methylbutyraldehyde
 C        0.25109912     1.71829664     0.02711723
 C       -0.03579020     0.23075320    -0.24137462
 C       -1.38940253    -0.12656434     0.34118940
 O       -2.31346908    -0.59222582    -0.27283886
 C        1.02622940    -0.71064311     0.37316103
 C        2.43000525    -0.54163069    -0.21862794
 H        1.21249992     2.01764415    -0.39764600
 H        0.28161203     1.92522468     1.10341278
 H       -0.52079465     2.35472081    -0.41657618
 H       -0.09773441     0.04985411    -1.32061211
 H       -1.47545523     0.07443236     1.43805705
 H        0.69885976    -1.74684168     0.22407418
 H        1.06219966    -0.55191305     1.45956701
 H        3.11746773    -1.27801569     0.20883222
 H        2.84462337     0.45016437    -0.01586634
 H        2.42003488    -0.68564497    -1.30445488
          12
   2-Methylfuran
 O       -0.03298435    -1.04058093     0.00000000
 C       -1.35482229    -0.71781238    -0.00000000
 C       -1.51331291     0.62999964     0.00000000
 C       -0.18833167     1.18162493     0.00000000
 C        0.67259711     0.12660348     0.00000000
 H       -2.04005120    -1.54985844    -0.00000001
 H       -2.44845520     1.16839161    -0.00000001
 H        0.08571070     2.22557739     0.00000000
 C        2.15587225     0.01473642    -0.00000000
 H        2.51923074    -0.52381554    -0.88288972
 H        2.51923076    -0.52381542     0.88288977
 H        2.60253094     1.01153685    -0.00000008
          14
 2-Methylpropanoic acid
 C       -1.21893349     1.32031667     0.54930164
 C       -0.72574732     0.19398562    -0.38268399
 C       -1.62439920    -1.04265612    -0.31901672
 C        0.70736123    -0.16169896    -0.02431347
 O        1.57017842     0.81129829    -0.40544682
 O        1.07199222    -1.15995293     0.54271927
 H       -2.23537068     1.61633419     0.27343606
 H       -1.23731075     0.98079334     1.59037600
 H       -0.57339951     2.19959333     0.48454142
 H       -0.70457586     0.59078750    -1.40489124
 H        2.44784296     0.52208031    -0.11602642
 H       -2.65294370    -0.77684190    -0.58118180
 H       -1.28283210    -1.81981914    -1.00807974
 H       -1.62052978    -1.47002451     0.68729931
          11
 2-Methylpropenal
 C        1.74992609    -0.75081845     0.00000009
 H        2.65547334    -0.13997922     0.00000026
 H        1.78120037    -1.40559666    -0.87963058
 H        1.78120011    -1.40559674     0.87963072
 C        0.51011816     0.10279634    -0.00000004
 C        0.50586094     1.43924296    -0.00000005
 H        1.42192378     2.02083786     0.00000004
 H       -0.43725861     1.97575121    -0.00000015
 C       -0.79921820    -0.61725082    -0.00000018
 H       -0.71164465    -1.72840342    -0.00000061
 O       -1.88447211    -0.08748444     0.00000015
          26
   2-Methylpropyl 2-methylpropanoate
 O       -0.03967180     0.00474535    -0.11442379
 C       -1.13351588     0.72353776     0.21332769
 C       -2.41287775    -0.06898245    -0.01647842
 O       -1.08221154     1.85280636     0.63328658
 C        1.22697325     0.66672673     0.05351289
 C       -2.46576005    -1.30572556     0.89698364
 C       -2.56469574    -0.45442161    -1.49776281
 C        2.33547712    -0.29294365    -0.36822081
 C        2.37069605    -1.54373994     0.51935148
 C        3.68246933     0.44286312    -0.35555546
 H       -3.21913646     0.61615830     0.26180306
 H        1.33557463     0.96968220     1.10182405
 H        1.23133352     1.57839952    -0.55339735
 H       -3.42035191    -1.82597472     0.76922007
 H       -2.37121590    -1.02839233     1.95147256
 H       -1.66064845    -2.00469676     0.65356580
 H       -3.51534331    -0.97359460    -1.65570048
 H       -2.55159109     0.42890859    -2.14392973
 H       -1.75454912    -1.11857213    -1.81123480
 H        2.11954697    -0.60459534    -1.39911894
 H        3.13907459    -2.24424235     0.17687348
 H        1.40840188    -2.06185926     0.51080345
 H        2.60201790    -1.27700553     1.55782031
 H        4.48946151    -0.22054283    -0.68135757
 H        3.67379418     1.31318938    -1.02016674
 H        3.93028906     0.79396386     0.65321052
          14
 2-Methylpyridine
 C        2.41062934     0.03720879     0.00000025
 H        2.81785572     1.05140718    -0.00000941
 H        2.79049885    -0.49301055     0.87928838
 H        2.79049931    -0.49302833    -0.87927679
 C        0.90293633     0.03823806    -0.00000028
 C        0.16922122     1.22845252    -0.00000024
 H        0.68483880     2.18324801    -0.00000047
 C       -1.22091739     1.17078437     0.00000009
 H       -1.80949248     2.08312229     0.00000011
 C       -1.83856445    -0.07515086     0.00000023
 H       -2.91858014    -0.17365368     0.00000037
 C       -1.02459816    -1.20626590     0.00000002
 H       -1.46935425    -2.19998133    -0.00000004
 N        0.30755057    -1.16350481    -0.00000021
          20
 2-Methylquinoline
 C        3.44673798     0.74917391    -0.00000007
 C        2.04401763     0.19516489     0.00000002
 C        1.84019825    -1.21531562     0.00000004
 C        0.56538311    -1.71260184     0.00000003
 C       -0.53268694    -0.81659383     0.00000001
 C       -1.88557345    -1.23531315    -0.00000004
 C       -2.90150434    -0.30892793    -0.00000004
 C       -2.60408045     1.07376753    -0.00000000
 C       -1.29980246     1.50908774     0.00000003
 C       -0.23057500     0.57893254     0.00000003
 N        1.04748554     1.05514114     0.00000003
 H        4.00421030     0.41003936    -0.88097310
 H        3.41328369     1.83933974     0.00000030
 H        4.00421069     0.41003874     0.88097247
 H        2.69953357    -1.87848356     0.00000005
 H        0.38070180    -2.78359500     0.00000003
 H       -2.10571045    -2.29936783    -0.00000007
 H       -3.93663936    -0.63497244    -0.00000009
 H       -3.41640243     1.79385847    -0.00000000
 H       -1.04785645     2.56397154     0.00000005
          16
 2-Methyltetrahydrofuran
 O        0.03348816    -1.07743556    -0.15610272
 C        0.73625335     0.03663374     0.38077617
 C       -0.11112980     1.25727526    -0.03067489
 C       -1.55213083     0.69193447    -0.10175813
 C       -1.34442561    -0.83515502     0.06573956
 H        0.74503580    -0.03941283     1.48390854
 C        2.16323416     0.02121266    -0.13893770
 H        0.21414164     1.61511519    -1.01274252
 H       -0.01100540     2.08635262     0.67476574
 H       -2.02270847     0.92879390    -1.05903809
 H       -2.19550004     1.09291210     0.68587171
 H       -1.91112222    -1.43794540    -0.64937678
 H       -1.63017255    -1.15234390     1.08218757
 H        2.67282365    -0.90025623     0.15651903
 H        2.16892391     0.08290299    -1.23181310
 H        2.72640246     0.86991958     0.26175707
          16
 2-Methylthiacyclopentane
 C        2.29253456     0.17769517     0.22753712
 C        0.90027593     0.28229693    -0.38996238
 S       -0.11340568    -1.23841827    -0.05926708
 C       -1.66243490    -0.30334215     0.29399580
 C       -1.40854298     1.13394550    -0.17938818
 C        0.05554892     1.44798657     0.14053899
 H        2.84089079    -0.68410732    -0.16430444
 H        2.87681280     1.07665176    -0.00284857
 H        2.22995919     0.07246914     1.31487271
 H        0.99494856     0.37094165    -1.47761812
 H       -2.49562756    -0.77802841    -0.22806773
 H       -1.86285252    -0.33866476     1.36831629
 H       -1.57297892     1.20059597    -1.26102525
 H       -2.09776255     1.83554117     0.30285853
 H        0.19067370     1.52816414     1.22667501
 H        0.38154021     2.39594754    -0.30270075
          13
  2-Nitropropane
 C        1.37305733    -1.27560405     0.01409824
 H        2.40173805    -1.30333901    -0.35611326
 H        0.85441304    -2.16731634    -0.34891824
 H        1.39067680    -1.29786910     1.10610815
 C        0.69533564    -0.00000536    -0.48023418
 H        0.59697464    -0.00001674    -1.56650884
 C        1.37306016     1.27560203     0.01407162
 H        2.40174103     1.30332678    -0.35614026
 H        1.39067940     1.29789002     1.10608105
 H        0.85441809     2.16730797    -0.34896365
 N       -0.74746312     0.00000084     0.00862490
 O       -1.62677078    -0.00001145    -0.83732877
 O       -0.92396216     0.00001728     1.21710192
          27
       2-Octanol
 C        4.87024363    -0.35670132    -0.10820609
 C        3.60927256     0.42245289     0.27824211
 C        2.31546675    -0.24938979    -0.19604910
 C        1.04795780     0.52323155     0.18622526
 C       -0.24348720    -0.15511581    -0.28405729
 C       -1.50695637     0.62320598     0.09859168
 C       -2.80321733    -0.06173924    -0.33435354
 C       -4.04082464     0.77838662    -0.01333241
 H        5.77669107     0.14630223     0.24387591
 H        4.95067338    -0.46499421    -1.19581280
 H        4.86002709    -1.36437260     0.32251085
 H        3.57400452     0.54478380     1.36911479
 H        3.66346800     1.43741291    -0.13800404
 H        2.26064163    -1.26513882     0.22025781
 H        2.35084752    -0.37315280    -1.28783447
 H        1.10225293     1.53883296    -0.23170765
 H        1.01527053     0.64816705     1.27780225
 H       -0.21180684    -0.27967189    -1.37598409
 H       -0.30894183    -1.16393602     0.13811623
 H       -1.54203612     0.76152981     1.18760732
 H       -1.47726841     1.62584010    -0.34732754
 O       -2.84827189    -1.31760308     0.34048479
 H       -2.76113043    -0.22769409    -1.42548940
 H       -4.95669105     0.25948928    -0.32078520
 H       -4.01361348     1.73954909    -0.53753245
 H       -4.10345871     0.96905852     1.06295537
 H       -3.65363278    -1.77065460     0.07502811
          25
      2-Octanone
 C       -4.81836640    -0.38881769     0.00000986
 C       -3.56994071     0.49875637    -0.00000829
 C       -2.26206617    -0.30091552     0.00000728
 C       -1.00679029     0.57894511    -0.00001031
 C        0.29606104    -0.22807059     0.00000560
 C        1.54491994     0.65344804    -0.00001093
 C        2.85542482    -0.12622107    -0.00000251
 C        4.13056777     0.70291930     0.00001699
 H       -5.73536882     0.20911921    -0.00000168
 H       -4.84311407    -1.03660851     0.88354257
 H       -4.84311475    -1.03664366    -0.88349707
 H       -3.59000061     1.15959887    -0.87705410
 H       -3.59000003     1.15963388     0.87701117
 H       -2.24119954    -0.96285660    -0.87708952
 H       -2.24119928    -0.96282188     0.87713029
 H       -1.02841203     1.24133053     0.87730632
 H       -1.02841198     1.24129559    -0.87735333
 H        0.32668348    -0.89050294     0.87285997
 H        0.32668483    -0.89053663    -0.87282292
 H        1.55243265     1.32531451    -0.87105423
 H        1.55243555     1.32534646     0.87100740
 O        2.88304743    -1.33510610    -0.00000950
 H        5.00061340     0.04506252    -0.00001593
 H        4.16229549     1.35562559     0.87983691
 H        4.16228112     1.35570164    -0.87974659
           9
     2-Oxetanone
 C       -0.55426912    -1.11148184     0.00000005
 C       -1.47583991     0.11889223    -0.00000009
 O       -0.30967463     1.00257382     0.00000007
 C        0.56058722    -0.06014560     0.00000002
 O        1.74674310    -0.02825587    -0.00000005
 H       -2.07757183     0.27488342     0.89764470
 H       -0.57739949    -1.73907143     0.89236431
 H       -0.57739942    -1.73907167    -0.89236404
 H       -2.07757154     0.27488339    -0.89764508
          18
  2-Pentanethiol
 C       -1.63330968     1.66953222    -0.09597911
 C       -0.72347001     0.53452391     0.37512637
 C        0.69481710     0.66586578    -0.19873598
 C        1.72471572    -0.32206888     0.36234174
 C        3.13198517    -0.07807524    -0.19147782
 S       -1.40243870    -1.11969596    -0.11153559
 H       -1.72360718     1.67014862    -1.18643629
 H       -1.22163437     2.63666751     0.21772399
 H       -2.63879976     1.58088656     0.32625523
 H       -0.66302631     0.54183455     1.46867775
 H        1.03399392     1.69012627     0.00983649
 H        0.64847918     0.57610616    -1.29249961
 H        1.41562798    -1.34920358     0.13763690
 H        1.74018108    -0.24242867     1.45738126
 H        3.48552321     0.93081513     0.05024148
 H        3.15166056    -0.18201889    -1.28211203
 H        3.85112369    -0.79121128     0.22317603
 H       -2.62802832    -0.94792929     0.41656128
          16
     2-Pentanone
 C       -2.81940450    -0.27879866    -0.00000475
 H       -3.63084262     0.45557867     0.00003284
 H       -2.94727660    -0.91468488     0.88360380
 H       -2.94727790    -0.91459595    -0.88367709
 C       -1.45163455     0.40941940     0.00002837
 H       -1.35794257     1.06500725    -0.87235386
 H       -1.35794285     1.06492061     0.87247623
 C       -0.29070615    -0.58536986    -0.00002192
 H       -0.34711465    -1.25502683     0.87101568
 H       -0.34712524    -1.25494473    -0.87112256
 C        1.08683675     0.06826842    -0.00000711
 C        2.27908508    -0.87602048     0.00001457
 H        2.24985050    -1.52890954    -0.87974996
 H        2.24990121    -1.52878404     0.87987472
 H        3.20662339    -0.30206871    -0.00004812
 O        1.22663847     1.26937638    -0.00001013
          19
 2-Phenylethanol
 C       -0.07435793    -0.00001283     0.36840010
 C       -0.77078976     1.20110779     0.19628381
 C       -2.12250338     1.20402048    -0.14029033
 C       -2.80318193     0.00001435    -0.31054253
 C       -2.12252301    -1.20400516    -0.14030784
 C       -0.77080904    -1.20111938     0.19626591
 C        1.40018244    -0.00002644     0.69643614
 C        2.26915451     0.00001573    -0.56434763
 O        3.62616068     0.00000219    -0.15502142
 H       -0.24737709     2.14358649     0.33391302
 H       -2.64543191     2.14730222    -0.26470996
 H       -3.85733294     0.00002484    -0.56880176
 H       -2.64546687    -2.14727661    -0.26474106
 H       -0.24741129    -2.14360844     0.33388058
 H        1.66330367    -0.88103888     1.29173442
 H        1.66330704     0.88094483     1.29179417
 H        2.03011920     0.88683176    -1.17321053
 H        2.03011954    -0.88675926    -1.17327043
 H        4.17893916     0.00002331    -0.94092442
          22
 2-(Propan-2-yl)phenol
 O       -0.05652483     2.15476969    -0.33623044
 C        1.72333448     0.02048085    -0.21571111
 C        0.22034154    -0.18634828    -0.09821964
 C        2.30607259     0.54247478     1.11452041
 C        2.48479111    -1.22492240    -0.68878789
 C       -0.63639951     0.92833066    -0.15824904
 C       -0.37238996    -1.43641136     0.08576835
 C       -2.01839237     0.78593655    -0.04252687
 C       -1.75361587    -1.59224305     0.20849974
 C       -2.57877519    -0.47549983     0.14258825
 H        1.87550320     0.80822794    -0.96310197
 H        1.81258536     1.46785226     1.42119389
 H        3.37832421     0.74395214     1.01383946
 H        2.17367091    -0.19781630     1.91150308
 H        3.53442728    -0.97319985    -0.87160631
 H        2.06640137    -1.62767135    -1.61653617
 H        2.47160306    -2.02215976     0.06269665
 H        0.25962467    -2.31666387     0.13057106
 H       -2.65363702     1.66743682    -0.09782464
 H       -2.17707285    -2.58085285     0.35025099
 H       -3.65549158    -0.57758343     0.23217724
 H       -0.74672680     2.82336342    -0.37912359
          21
  2-(Propan-2-ylsulfanyl)propane
 S       -0.00000003    -0.82643521    -0.00000010
 C       -1.43686277     0.31089263    -0.19457388
 C        1.43686255     0.31089283     0.19457363
 C       -2.63409357    -0.55414985    -0.60424658
 C       -1.73241064     1.11987137     1.07059225
 C        2.63409296    -0.55414934     0.60424822
 C        1.73241150     1.11986971    -1.07059343
 H       -1.20289345     0.99309802    -1.01866207
 H        1.20289269     0.99309914     1.01866089
 H       -2.43609653    -1.09675937    -1.53246948
 H       -3.51735971     0.07620630    -0.75412369
 H       -2.87280610    -1.28633969     0.17462650
 H       -2.59196721     1.78084567     0.90401610
 H       -1.96683161     0.45555569     1.90813445
 H       -0.88701531     1.74853830     1.36401097
 H        2.43609531    -1.09675746     1.53247180
 H        3.51735919     0.07620681     0.75412482
 H        2.87280570    -1.28634039    -0.17462366
 H        2.59196800     1.78084419    -0.90401768
 H        1.96683298     0.45555272    -1.90813445
 H        0.88701639     1.74853621    -1.36401375
          12
  2-Propanethiol
 C       -1.18542398    -1.27204204     0.11885863
 C       -0.49428512     0.00000000    -0.37704342
 C       -1.18542398     1.27204204     0.11885864
 H       -0.69498812     2.16840601    -0.26762252
 H       -1.16988287     1.32207860     1.21325088
 H       -2.23455364     1.28329249    -0.20041616
 H       -0.69498803    -2.16840600    -0.26762242
 H       -2.23455360    -1.28329257    -0.20041628
 H       -1.16988300    -1.32207853     1.21325088
 H       -0.49022741     0.00000001    -1.47314886
 S        1.31184143     0.00000000     0.00916907
 H        1.18712785    -0.00000007     1.35077221
           8
   2-Propyn-1-ol
 C        1.91440026    -0.23436564     0.00000001
 H        2.92442293    -0.56420663     0.00000002
 C        0.77065471     0.13205484    -0.00000002
 C       -0.60714441     0.61166032     0.00000000
 H       -0.76067270     1.25062249     0.88529900
 H       -0.76067273     1.25062253    -0.88529895
 O       -1.49659579    -0.49507812    -0.00000001
 H       -2.39234328    -0.14453788     0.00000011
          17
 (2S)-1-bromo-2-methylbutane
Br       -1.57096410    -0.16542933    -0.05082602
 C        1.29069039     0.48572782    -0.22446045
 C        2.73559919     0.10356362     0.17572645
 C        0.29648844    -0.34798849     0.58190680
 C        1.06036254     1.99027523    -0.03859146
 C        3.17615364    -1.30722203    -0.23138611
 H        1.15708923     0.23659526    -1.28522435
 H        3.40920130     0.83271733    -0.29057040
 H        2.85674607     0.23518863     1.25986329
 H        0.27069412    -0.04865909     1.63102361
 H        0.49336890    -1.41586313     0.51421495
 H        1.75833779     2.56592540    -0.65434751
 H        1.21866590     2.28228091     1.00669580
 H        0.04369024     2.27694286    -0.31838542
 H        4.23053165    -1.46812498     0.01382108
 H        3.05896931    -1.46080327    -1.30979644
 H        2.60383238    -2.08831764     0.27884275
          15
    (2R)-2-butanol
 C       -2.08658160    -0.02161965     0.08969844
 C       -0.76507608    -0.71904129    -0.24841735
 C        0.46889812    -0.01700799     0.33682820
 O        0.60713547     1.31264108    -0.15745818
 C        1.76288914    -0.74127957    -0.01547243
 H       -2.94081038    -0.57402070    -0.31294338
 H       -2.22839181     0.06313094     1.17370923
 H       -2.12914987     0.98671054    -0.33777987
 H       -0.64475303    -0.77958991    -1.33737565
 H       -0.78870428    -1.74949733     0.12829386
 H        0.36412199     0.00517919     1.43637454
 H        1.75092229    -1.76706207     0.36502456
 H        1.89406677    -0.77408249    -1.10199306
 H        2.62106626    -0.21824785     0.41493279
 H       -0.15334360     1.82265676     0.13423978
          16
 (2R,3R)-2,3-butanediol
 C       -1.82202613     0.69981172     0.36017694
 C       -0.69315267    -0.32897196     0.41632377
 H       -0.76762890    -0.89177400     1.36379936
 C        0.69315268     0.32897196     0.41632378
 H        0.76762893     0.89177401     1.36379935
 C        1.82202612    -0.69981173     0.36017694
 O        0.74650531     1.22608904    -0.68504703
 O       -0.74650530    -1.22608902    -0.68504705
 H       -2.79787745     0.20022317     0.38664770
 H       -1.77656339     1.38025000     1.21702659
 H       -1.74699483     1.28763760    -0.55671818
 H        1.74699479    -1.28763762    -0.55671817
 H        2.79787745    -0.20022320     0.38664769
 H        1.77656336    -1.38024999     1.21702660
 H        1.65558256     1.52096683    -0.78423398
 H       -1.65558253    -1.52096688    -0.78423394
          16
 (2R,3S)-2,3-butanediol
 C        0.97010379    -1.31047160    -0.70256294
 C        0.67847772    -0.34358576     0.44315962
 C       -0.71384221     0.30860856     0.37030925
 C       -1.86681593    -0.68462221     0.38851408
 O       -0.82119553     1.08751938    -0.80982123
 O        1.57851443     0.77023570     0.41874335
 H        2.01736883    -1.63464927    -0.67581657
 H        0.77387978    -0.82670489    -1.66289414
 H        0.35131758    -2.20959471    -0.63112658
 H        0.76629445    -0.87103177     1.40690088
 H       -0.79130023     0.96069804     1.25676106
 H       -1.81821556    -1.32423524     1.27567506
 H       -1.85351346    -1.31675228    -0.50379701
 H       -2.81835058    -0.14676637     0.40374852
 H       -0.01202373     1.61259176    -0.84287182
 H        2.46342707     0.44426592     0.23359867
          19
 (2S,5R)-2,5-dimethyltetrahydrofuran
 O        0.00000337    -0.88902792    -0.07871579
 C        0.77441525     1.32752788     0.10653554
 C       -0.77442734     1.32753394     0.10649273
 C        1.14169956    -0.09660448    -0.37541742
 C       -1.14170033    -0.09661705    -0.37542422
 C        2.36317417    -0.71457866     0.28337217
 C       -2.36316495    -0.71458588     0.28338941
 H        1.20130275     2.09592678    -0.54360481
 H        1.16558766     1.49673611     1.11445927
 H       -1.20126924     2.09590642    -0.54370879
 H       -1.16565667     1.49679581     1.11438515
 H        1.28771805    -0.07618241    -1.47063339
 H       -1.28772812    -0.07622195    -1.47063904
 H        2.52574602    -1.73340571    -0.07972508
 H        3.25764336    -0.12345077     0.06263734
 H        2.22961442    -0.75280923     1.36921888
 H       -2.52572868    -1.73342434    -0.07967954
 H       -3.25764141    -0.12347287     0.06264410
 H       -2.22959834    -0.75278588     1.36923638
          28
 2‐(tert‐butyldisulfanyl)‐2‐methylpropane
 S        0.78132272    -0.78096392    -0.67628979
 S       -0.78065306    -0.78189266     0.67464869
 C        2.16644845     0.23994059     0.07955939
 C       -2.16639509     0.23990175    -0.07902492
 C        1.76894186     1.70363136     0.27099706
 C        2.59693552    -0.38451980     1.41136129
 C        3.28673295     0.11257198    -0.96582591
 C       -1.77046196     1.70428810    -0.26811468
 C       -2.59722122    -0.38202776    -1.41191804
 C       -3.28626012     0.10965313     0.96651365
 H        2.61229494     2.26278963     0.69508073
 H        0.92698741     1.79512916     0.96144526
 H        1.49447850     2.17208583    -0.67816770
 H        3.44529999     0.17303393     1.82743437
 H        2.90073163    -1.42670442     1.28041047
 H        1.78318273    -0.35284693     2.14130268
 H        2.99219143     0.54682564    -1.92621281
 H        4.17563598     0.64685311    -0.61170806
 H        3.56567610    -0.93263383    -1.13064036
 H       -2.61586217     2.26351328    -0.68793828
 H       -1.49300392     2.17090193     0.68109374
 H       -0.93110310     1.79801213    -0.96143070
 H       -3.44459956     0.17752091    -1.82739060
 H       -2.90275887    -1.42388755    -1.28256802
 H       -1.78321199    -0.35041962    -2.14158794
 H       -3.56335073    -0.93623163     1.13027467
 H       -2.99233627     0.54343966     1.92729925
 H       -4.17625988     0.64260744     0.61312188
          25
 2-tert-butylphenol
 O        0.11126461     2.13431366     0.00000001
 C       -1.55206165    -0.22980902    -0.00000000
 C       -0.01263246    -0.25863872    -0.00000002
 C       -2.06877637     0.49366960    -1.26724560
 C       -2.15218538    -1.64884343    -0.00000008
 C       -2.06877632     0.49366945     1.26724571
 C        0.75690164     0.92576698    -0.00000001
 C        0.70820131    -1.45816074    -0.00000001
 C        2.15164774     0.88707730    -0.00000001
 C        2.10188399    -1.50850588     0.00000000
 C        2.83038825    -0.32647393    -0.00000000
 H       -1.73947808    -0.02942728    -2.17145718
 H       -1.71258769     1.52287291    -1.31786603
 H       -3.16463226     0.50898172    -1.26821199
 H       -3.24458053    -1.57733228    -0.00000005
 H       -1.86058455    -2.21957906     0.88759714
 H       -1.86058459    -2.21957895    -0.88759739
 H       -3.16463220     0.50898158     1.26821215
 H       -1.73947800    -0.02942757     2.17145721
 H       -1.71258761     1.52287274     1.31786627
 H        0.16651946    -2.39547422    -0.00000001
 H        2.70451556     1.82445110    -0.00000001
 H        2.60679999    -2.46860802     0.00000002
 H        3.91544047    -0.33964905     0.00000001
 H        0.76969686     2.83574909     0.00000001
          27
 2-(tert-butylsulfanyl)-2-methylpropane
 S        0.00000003    -0.94767646     0.00000008
 C       -1.55684052     0.08575747     0.00066294
 C        1.55684052     0.08575750    -0.00066295
 C       -2.63599014    -0.95223575     0.36466654
 C       -1.55351151     1.20186268     1.05242526
 C       -1.85952228     0.65422609    -1.39509536
 C        2.63599044    -0.95223637    -0.36466385
 C        1.55351221     1.20186080    -1.05242731
 C        1.85952123     0.65422861     1.39509456
 H       -2.63653984    -1.79089597    -0.33852057
 H       -2.48269199    -1.35017002     1.37140232
 H       -3.62435275    -0.47954610     0.32565900
 H       -1.31324179     0.81346067     2.04559050
 H       -2.54863830     1.66231329     1.09839006
 H       -0.84224884     1.99512452     0.80874132
 H       -1.87679805    -0.14131166    -2.14470585
 H       -2.84231006     1.14342023    -1.39214039
 H       -1.12184005     1.39642950    -1.70568622
 H        2.48269294    -1.35017262    -1.37139895
 H        2.63653977    -1.79089520     0.33852491
 H        3.62435297    -0.47954654    -0.32565667
 H        1.31324364     0.81345686    -2.04559207
 H        2.54863885     1.66231176    -1.09839195
 H        0.84224892     1.99512277    -0.80874556
 H        2.84230939     1.14342198     1.39213960
 H        1.87679565    -0.14130771     2.14470661
 H        1.12183933     1.39643323     1.70568324
          13
    2-Ethenylfuran
 O       -0.21183895    -0.95883818     0.00000002
 C        0.23822957     0.33134675     0.00000001
 C       -0.83385563     1.18471355    -0.00000001
 C       -2.00780109     0.37038488    -0.00000002
 C       -1.56696597    -0.91650874    -0.00000000
 C        1.66069655     0.57143469     0.00000002
 H       -0.78360466     2.26289441    -0.00000001
 H       -3.03581785     0.69777452    -0.00000003
 H       -2.06547729    -1.87251033     0.00000000
 C        2.61664688    -0.36398991    -0.00000002
 H        3.66568636    -0.09288099    -0.00000002
 H        2.37668884    -1.42136243    -0.00000007
 H        1.93111211     1.62465578     0.00000005
          10
 (2Z)-2-butenenitrile
 C       -1.14025594    -0.11498499     0.00006356
 C       -0.00103328    -0.97234912     0.00000192
 C        1.26209423    -0.52356034    -0.00002396
 C        1.69156183     0.90742859     0.00000831
 N       -2.07898058     0.56510314    -0.00003899
 H       -0.21288546    -2.03707996    -0.00002568
 H        2.05450834    -1.26918667    -0.00007346
 H        0.83960785     1.59070277     0.00006238
 H        2.31260165     1.11996461    -0.87870356
 H        2.31266627     1.11990556     0.87868872
           9
 3,3,3-Trifluoropropene
 C        0.28782905    -0.02909911     0.00000002
 C       -1.06038281    -0.68510148     0.00000030
 C       -2.19791746    -0.00395436     0.00000006
 H       -1.02469119    -1.76994179     0.00000061
 F        1.00146817    -0.39519648     1.07909004
 F        1.00146827    -0.39519798    -1.07908942
 F        0.21223655     1.30758852    -0.00000089
 H       -3.15739322    -0.50882653     0.00000019
 H       -2.20697724     1.08015316    -0.00000028
          12
 3,4-Dichlorobut-1-ene
Cl        0.44344297    -1.64696198    -0.00448836
Cl       -2.22168986     0.46367445    -0.15691807
 C        0.54008775     0.16778502    -0.17275836
 C       -0.61690392     0.82435134     0.57352819
 C        1.85838849     0.63827307     0.36170243
 C        2.75819936     1.28672485    -0.37161932
 H        0.45736123     0.36539329    -1.24217088
 H       -0.49365569     1.90845638     0.53527535
 H       -0.65301383     0.49684044     1.61307502
 H        2.04396582     0.42741828     1.41269966
 H        2.59606368     1.49502500    -1.42536093
 H        3.69539829     1.62994964     0.05303246
          15
 3,4-Dichlorotoluene
 C        1.22631482    -0.95874340    -0.00246725
 C        2.21796337     0.02095678    -0.00307545
 C        1.82133139     1.36338025    -0.00362313
 C        0.47814958     1.71319520    -0.00138000
 C       -0.50719172     0.72544159     0.00059371
 C       -0.12661111    -0.61793938    -0.00022528
 C        3.67979134    -0.35458815     0.00524989
 H        4.22272472     0.14768409    -0.80242717
 H        3.81642430    -1.43206303    -0.11515179
 H        4.15823062    -0.06016654     0.94647571
 H        2.57278504     2.14719827    -0.00656451
 H        0.17562892     2.75378787    -0.00260177
Cl       -2.18074314     1.20133905     0.00167602
Cl       -1.30939131    -1.89508880    -0.00043178
 H        1.49449505    -2.00935800    -0.00423115
          20
 3,5-Dimethylaniline
 C        2.51604632    -1.47762593    -0.00933901
 C        1.21084834    -0.71672998     0.01217737
 C       -0.00936850    -1.39701307    -0.00178393
 C       -1.22069706    -0.70014614    -0.01183665
 C       -2.53550069    -1.44439286     0.01083807
 C       -1.20134601     0.69367478    -0.01218608
 C        0.00943162     1.39820808     0.00375679
 N        0.01922176     2.79504222    -0.05510081
 C        1.21031161     0.67761187     0.02006883
 H        2.40643697    -2.47015388     0.43733126
 H        3.30095571    -0.94372896     0.53525881
 H        2.87461946    -1.62066630    -1.03644891
 H       -0.01668071    -2.48368625    -0.00358278
 H       -2.44808105    -2.42188504    -0.47256157
 H       -3.32368228    -0.88181885    -0.49869029
 H       -2.87492226    -1.62030608     1.03944219
 H       -2.13799518     1.24632558    -0.02566640
 H       -0.81398272     3.23777388     0.30397154
 H        0.85309413     3.22614939     0.31634751
 H        2.15456760     1.21730369     0.03093029
          14
 3-Aminopropanol
 O       -2.36725408     0.36634903     0.00184296
 N        2.47121942     0.34438618     0.05991970
 C        0.01285044     0.32555421     0.02514881
 C        1.28749004    -0.51682386    -0.02436618
 C       -1.25596811    -0.51597462    -0.00916291
 H       -3.17049807    -0.16074902    -0.00682360
 H        3.31396170    -0.22155988     0.04072129
 H        2.51599441     0.94239803    -0.76053661
 H        0.01815426     0.94021269     0.93127152
 H       -0.00940365     1.01765146    -0.82699468
 H        1.26524916    -1.15645527    -0.92559485
 H        1.31015424    -1.19695191     0.83713173
 H       -1.27677500    -1.19328099     0.86112034
 H       -1.26113359    -1.14946220    -0.91230301
          17
  3-Bromopentane
Br        0.00000004    -1.09241442    -0.03366897
 C       -0.00000003     0.89594749     0.23043453
 C       -1.27646045     1.48966806    -0.36024538
 C        1.27646035     1.48966816    -0.36024535
 C       -2.57542748     1.05181041     0.31931814
 C        2.57542742     1.05181053     0.31931812
 H       -0.00000004     0.99036184     1.31947191
 H       -1.17517401     2.58112220    -0.27316486
 H       -1.31223276     1.26768732    -1.43303058
 H        1.17517386     2.58112229    -0.27316475
 H        1.31223267     1.26768749    -1.43303057
 H       -3.43181867     1.57078740    -0.12154571
 H       -2.55850475     1.28486146     1.38983453
 H       -2.73736678    -0.02349051     0.21184424
 H        3.43181856     1.57078766    -0.12154564
 H        2.55850465     1.28486143     1.38983454
 H        2.73736681    -0.02349036     0.21184408
           9
  3-Bromopropene
 C       -0.77282051    -0.87137878     0.08615831
 C       -1.87090181    -0.03425858    -0.46209640
 C       -2.89867447     0.39654505     0.26589389
 H       -1.80313352     0.20962345    -1.51964753
Br        0.97033426     0.09694396     0.01325884
 H       -0.58943641    -1.77241596    -0.49865556
 H       -0.91849438    -1.12580058     1.13469764
 H       -3.69784816     0.98602459    -0.17024195
 H       -2.98127230     0.17299632     1.32588195
          13
 3-Chloro-1,2-propanediol
Cl       -2.28397935     0.00023935    -0.17815978
 O        0.55885362     1.31191402     0.32673426
 O        2.82796203     0.00535693    -0.35938347
 C        0.47878566    -0.00186111    -0.17622089
 C        1.75968371    -0.77007147     0.16930692
 C       -0.73192879    -0.68333113     0.43824687
 H        1.43791849     1.62863795     0.08567507
 H        3.65116570    -0.28058476     0.04396046
 H        0.37183623     0.00104636    -1.27303574
 H        1.84392601    -0.86901140     1.26179354
 H        1.73785711    -1.77675171    -0.27465700
 H       -0.74686809    -1.74811280     0.20039084
 H       -0.73718673    -0.54197489     1.51989548
          18
 1-Chloro-2,3-dimethylbenzene
Cl        2.42118620     0.18602244     0.00000014
 C       -0.27022062     0.67249852    -0.00000019
 C       -1.60941639     0.22866530    -0.00000003
 C        0.73193172    -0.30583797    -0.00000010
 C       -1.88346041    -1.14172639    -0.00000000
 C        0.09212278     2.13704125    -0.00000027
 C       -2.76246508     1.20800251     0.00000028
 C        0.46201220    -1.67009726    -0.00000007
 C       -0.86318839    -2.08690066    -0.00000007
 H       -2.91844842    -1.47000289     0.00000009
 H       -0.79090394     2.77549566    -0.00000345
 H        0.69630691     2.39213388     0.87721637
 H        0.69631228     2.39213241    -0.87721359
 H       -2.74681746     1.85924187     0.88108818
 H       -2.74681824     1.85924159    -0.88108784
 H       -3.71674871     0.67561802     0.00000076
 H        1.27927103    -2.38102207    -0.00000003
 H       -1.09720838    -3.14638193    -0.00000007
          13
  3-Chlorophenol
 C       -0.23055885    -0.87915534    -0.00000000
 C       -1.56352714    -0.46132474     0.00000000
 C       -1.87358048     0.90144512    -0.00000000
 C       -0.84611756     1.83643915    -0.00000000
 C        0.49242984     1.44291205     0.00000000
 C        0.77554992     0.08212167     0.00000000
 O       -2.59945725    -1.34167902     0.00000000
Cl        2.44524829    -0.44941620    -0.00000000
 H       -2.91486975     1.20172956    -0.00000000
 H       -1.08803125     2.89435604    -0.00000000
 H        1.29519411     2.16896458     0.00000000
 H        0.02373744    -1.93403172    -0.00000000
 H       -2.25712642    -2.24103501    -0.00000000
          12
 3-Chloropropanol
Cl       -2.19016895    -0.20144901    -0.00000001
 O        2.93193987    -0.46430149     0.00000001
 C        0.56869004    -0.25616950     0.00000001
 C        1.89578840     0.50084354    -0.00000001
 C       -0.61789578     0.69619012     0.00000002
 H        0.52867564    -0.90420470     0.88095342
 H        0.52867562    -0.90420471    -0.88095338
 H        1.95459216     1.15294781    -0.88749457
 H        1.95459218     1.15294786     0.88749450
 H       -0.63399489     1.33125014    -0.88776583
 H       -0.63399490     1.33125011     0.88776588
 H        3.77551540    -0.00416574    -0.00000008
           9
 3-Chloropropene
 C       -0.08754253    -0.78086425     0.00839353
 C       -1.24056905     0.04311334    -0.45460612
 C       -2.32154733     0.27426339     0.28498937
 H       -1.15947009     0.45016027    -1.45975473
Cl        1.44945904     0.20460103     0.05267793
 H        0.13051771    -1.60778856    -0.66994900
 H       -0.23578797    -1.16566047     1.01751116
 H       -3.15491291     0.85817752    -0.09069911
 H       -2.41682594    -0.11532634     1.29476437
          15
 3-Chlorotoluene
 C        2.72071646    -1.47141656     0.00994756
 C        1.60223363    -0.45711965    -0.00972465
 C        1.87547079     0.91466104    -0.00743557
 C        0.84258945     1.84778525     0.00223007
 C       -0.48776640     1.43441457     0.00720894
 C       -0.75459084     0.06953371     0.00127403
 C        0.26790514    -0.87376754    -0.00849449
Cl       -2.42039139    -0.47851087     0.00038497
 H        3.59483532    -1.11017873    -0.53969645
 H        3.04567006    -1.67998999     1.03668058
 H        2.40780944    -2.42132183    -0.43226114
 H        2.90732457     1.25313151    -0.01507191
 H        1.07089585     2.90887576     0.00188611
 H       -1.30103364     2.14980396     0.01123417
 H        0.02211900    -1.92993970    -0.01666512
          24
 3-Ethylpentan-3-ol
 O        0.02943209     0.06275214     1.40747183
 C        0.00084527    -0.00759131    -0.02478504
 C        0.68815180     1.28696247    -0.50570143
 C        0.78733424    -1.25165656    -0.50562799
 C       -1.46277134    -0.06436826    -0.52779766
 C        0.03880915     2.59381018    -0.03391072
 C        2.24325257    -1.33075495    -0.03102594
 C       -2.30018974    -1.24515501    -0.01939870
 H        0.73863413     1.26423511    -1.60153574
 H        1.72054688     1.26825365    -0.14378756
 H        0.74496926    -1.29507070    -1.60156080
 H        0.25985870    -2.14627489    -0.15054798
 H       -1.45400410    -0.07040398    -1.62524054
 H       -1.96084021     0.86075664    -0.22317144
 H        0.67554583     3.44634194    -0.29089657
 H       -0.09641368     2.58370449     1.05050352
 H       -0.93689347     2.76777377    -0.49734596
 H        2.66646625    -2.31511411    -0.25441131
 H        2.30340493    -1.16880225     1.04892574
 H        2.87807030    -0.58510134    -0.51803139
 H       -3.33263568    -1.15595702    -0.37101668
 H       -2.34199991    -1.26692466     1.07598855
 H       -1.92234494    -2.21217720    -0.36424714
 H       -0.35507988    -0.74786340     1.75419616
          17
 3-Ethylpyridine
 C        1.97779301    -0.09962099    -0.57809195
 C        2.82063286     0.05079699     0.70126553
 C        0.49343290    -0.01639228    -0.31200326
 C       -0.27998486    -1.16972962    -0.14190034
 N       -1.58708724    -1.17586037     0.12528477
 C       -2.19508172     0.00732001     0.23470496
 C       -1.53329504     1.22347660     0.08018505
 C       -0.17092960     1.20682104    -0.19725087
 H        2.20810627    -1.06042862    -1.05237759
 H        2.26545905     0.67942032    -1.29412112
 H        3.88959898    -0.00969774     0.47388372
 H        2.57996600    -0.73639857     1.42269243
 H        2.63034964     1.01387967     1.18591619
 H        0.19210827    -2.14786865    -0.23310359
 H       -3.26100864    -0.01697165     0.45171664
 H       -2.07591668     2.15866872     0.17089957
 H        0.37568225     2.13719132    -0.32902346
          20
  3-Fluorohexane
 C        3.35028381    -0.28953012    -0.11234630
 C        1.99741372     0.26139604     0.34628625
 C        0.81258440    -0.57934021    -0.14284964
 C       -0.53930125    -0.00911723     0.26960809
 C       -1.73371028    -0.81920607    -0.22260630
 C       -3.07618549    -0.20245081     0.18019195
 F       -0.64607402     1.28601457    -0.24444065
 H        4.17601967     0.33075277     0.25018564
 H        3.41413168    -0.32202830    -1.20581452
 H        3.51215132    -1.30855660     0.25745169
 H        1.86851174     1.28764496    -0.01358032
 H        1.97416167     0.31454414     1.44309094
 H        0.89037018    -1.60311924     0.24649229
 H        0.83792186    -0.65656157    -1.23814937
 H       -0.58380605     0.08761724     1.36565815
 H       -1.64618926    -1.83768997     0.17556304
 H       -1.66949271    -0.90038493    -1.31502624
 H       -3.18422360    -0.16589396     1.27008911
 H       -3.91331960    -0.78235044    -0.21937868
 H       -3.15462733     0.81987180    -0.19841539
          15
 3-Fluorotoluene
 C       -1.24245991     1.11896249     0.00523376
 C       -1.27316848    -0.27860064     0.00698035
 C       -0.02992870     1.80657265    -0.00164010
 C        1.17783201     1.11471126    -0.00498064
 C        1.13570874    -0.27365244    -0.00084905
 C       -0.06025366    -0.97558910     0.00589903
 F        2.28643657    -0.95858913    -0.00059001
 C       -2.58216393    -1.03100497    -0.00695035
 H       -2.17605480     1.67298960     0.01043077
 H       -0.02457262     2.89188955    -0.00143930
 H        2.13472897     1.62341917    -0.00754178
 H       -0.03389574    -2.06044118     0.01165480
 H       -3.42051485    -0.37529698     0.24238610
 H       -2.78115391    -1.46082783    -0.99611417
 H       -2.57446783    -1.86024215     0.70777416
          24
      3-Heptanol
 C       -4.01227323     0.22228949     0.22487251
 C       -2.75566082    -0.50927971    -0.25705429
 C       -1.45786533     0.12944686     0.24970959
 C       -0.19817635    -0.60065992    -0.22803976
 C        1.10307249     0.05594092     0.23255743
 C        2.33833524    -0.76808327    -0.15811967
 H        2.24312704    -1.76754080     0.28480723
 H       -4.07115670     0.22858242     1.31924650
 H       -2.74289228    -0.53041921    -1.35503085
 H       -1.47002181     0.15122235     1.34908174
 H       -0.18842987    -0.64201713    -1.32552266
 H        1.07986636     0.14710338     1.33382234
 C        3.66189064    -0.13676930     0.28578919
 H       -4.92337441    -0.25160125    -0.15455663
 H       -2.79666562    -1.55889458     0.06489300
 H       -1.40561953     1.17387642    -0.07740513
 H       -0.21074745    -1.63917023     0.12734644
 O        1.13436466     1.35681421    -0.35338814
 H        2.33745187    -0.89971513    -1.24735681
 H       -4.01410582     1.26548828    -0.11045861
 H        4.51259011    -0.77073408     0.01857595
 H        3.82288036     0.83451686    -0.19528392
 H        3.68924389     0.01310387     1.37178552
 H        1.85975904     1.84823298     0.04057698
          22
     3-Heptanone
 C       -3.80461481    -0.23336619    -0.43952808
 H       -4.71228775    -0.57582355     0.06721316
 H       -3.96702885     0.80483793    -0.74936161
 H       -3.68341856    -0.83405007    -1.34796212
 C       -2.57914745    -0.35306960     0.47159678
 H       -2.45942084    -1.39611597     0.79330238
 H       -2.74143226     0.23119346     1.38664971
 C       -1.28693544     0.12010120    -0.20394532
 H       -1.39419382     1.16485634    -0.52028390
 H       -1.12067195    -0.46514068    -1.11880740
 C       -0.05274350     0.01097906     0.71530868
 H        0.07587698    -1.02979963     1.03576800
 H       -0.20360681     0.63238185     1.60357003
 C        1.19324462     0.51038773    -0.00700912
 O        1.49440796     1.68238749    -0.00337789
 C        2.03623747    -0.52682467    -0.74008689
 H        2.57627885    -0.01626494    -1.54208136
 H        1.38823051    -1.29122947    -1.18511008
 C        3.03653869    -1.19421382     0.22337033
 H        3.64469503    -1.93345701    -0.30559268
 H        3.70753557    -0.44725921     0.65744940
 H        2.52539873    -1.70794650     1.04421637
          21
       3-Hexanol
 O       -0.74365343     1.37585179    -0.28503629
 C       -0.55481828     0.06307303     0.24211994
 C        0.80119671    -0.52387382    -0.17325584
 C       -1.72725603    -0.78112983    -0.25900651
 C        2.00779078     0.28499138     0.31757612
 C       -3.08764359    -0.28056567     0.23405390
 C        3.34933443    -0.34650162    -0.06794081
 H       -0.11895808     1.96659107     0.14330158
 H       -0.59681578     0.09852913     1.34601099
 H        0.82925324    -0.59700134    -1.26857624
 H        0.87150926    -1.54862298     0.21607068
 H       -1.56850531    -1.81911482     0.05753862
 H       -1.70317054    -0.77664579    -1.35615653
 H        1.95518924     0.39255892     1.41011281
 H        1.96044637     1.30006219    -0.09863826
 H       -3.15280929    -0.32656007     1.32735261
 H       -3.90291195    -0.88657963    -0.17331635
 H       -3.24521100     0.75764392    -0.06786616
 H        3.44940105    -1.35092633     0.35822766
 H        4.19197094     0.25353741     0.29001264
 H        3.44314300    -0.43872282    -1.15555917
          10
 3-Hydroxypropanenitrile
 C       -0.97534014    -0.52542448    -0.00000000
 O       -2.25115738     0.08073023    -0.00000001
 C        0.04163911     0.62385279     0.00000000
 C        1.41853916     0.13850714     0.00000001
 N        2.50128023    -0.26539644    -0.00000000
 H       -0.81645344    -1.15443791    -0.88825232
 H       -0.81645344    -1.15443790     0.88825233
 H       -0.12374869     1.25228090     0.88159935
 H       -0.12374868     1.25228090    -0.88159936
 H       -2.91861945    -0.61057073     0.00000006
          13
 3-Methoxypropanenitrile
 C        0.60176190    -0.78995615     0.37681696
 O        1.19122876     0.22895453    -0.38426114
 C       -0.79225900    -1.06216552    -0.19790355
 C       -1.70155367     0.07157698    -0.02958126
 N       -2.42804588     0.95775110     0.11824935
 H        1.19493136    -1.71879000     0.32679773
 H        0.52434606    -0.50106689     1.43748379
 H       -0.70099183    -1.28863060    -1.26549118
 H       -1.22802341    -1.93967648     0.29212099
 C        2.45183614     0.62772311     0.10233446
 H        2.81553293     1.42114739    -0.55416084
 H        3.17399823    -0.20388155     0.09208619
 H        2.38534875     1.01636418     1.13010866
          18
 3-Methylbutanol
 C        2.17515438    -1.03703911    -0.03338034
 C        1.09416321    -0.00905864     0.32970656
 C        1.47682318     1.38190534    -0.19939056
 C       -0.27927121    -0.47838460    -0.18028480
 C       -1.45796987     0.37168906     0.28095590
 O       -2.64723105    -0.26542841    -0.16315730
 H        3.15410846    -0.73762708     0.35590555
 H        2.26762298    -1.13870282    -1.12145522
 H        1.93852794    -2.02586110     0.37337406
 H        1.04317357     0.04946400     1.42720720
 H       -0.46333808    -1.50479865     0.15995922
 H       -0.27749256    -0.51152163    -1.27789331
 H       -1.38435779     1.39086822    -0.12866762
 H       -1.44192715     0.46024561     1.38082856
 H        2.46881317     1.67670871     0.15927253
 H        0.77011194     2.15484195     0.11755077
 H        1.50619528     1.38633827    -1.29591782
 H       -3.39445560     0.28457945     0.08638905
          23
 3-Methylbutyl acetate
 C       -2.42988444    -0.08203422     0.02466045
 C       -3.56633203     0.85698273    -0.31060751
 O       -2.54818202    -1.23279839     0.36184192
 O       -1.24212048     0.54190823    -0.10266221
 C       -0.07840328    -0.25449105     0.18985865
 C        1.14427853     0.61451070    -0.06649191
 C        2.47818380    -0.06019747     0.30307333
 C        3.62955714     0.94914991     0.19281599
 C        2.76702873    -1.30280208    -0.55330645
 H       -4.51460144     0.33093532    -0.20680232
 H       -3.45544825     1.23078172    -1.33253018
 H       -3.54509294     1.72393116     0.35605748
 H       -0.09935474    -1.14998291    -0.43769705
 H       -0.12689401    -0.58563018     1.23375435
 H        1.03279757     1.53873404     0.51327208
 H        1.15997982     0.90985460    -1.12392203
 H        2.41206876    -0.38055396     1.35328109
 H        3.73951105     1.30553841    -0.83848210
 H        4.58119837     0.49635259     0.48998607
 H        3.45853281     1.82291209     0.83041149
 H        3.73266503    -1.74353502    -0.28453933
 H        2.80714792    -1.04112351    -1.61777071
 H        2.00662491    -2.07953559    -0.42890835
          21
 3-Methylpentanol
 C        1.74284033    -0.75890712    -0.29184231
 C        3.12767486    -0.43035852     0.27712963
 C        0.60101987     0.14815816     0.20884122
 C       -0.75368800    -0.41571720    -0.25592368
 C       -1.97624066     0.26912014     0.34576917
 O       -3.12306300    -0.45783328    -0.07198109
 H       -3.90293366    -0.00897634     0.26486386
 C        0.79713585     1.60829688    -0.23007331
 H       -2.03760415     1.31733344     0.01566757
 H       -1.89096031     0.27774689     1.44599724
 H       -0.81580981    -1.47874674     0.00714754
 H       -0.82500876    -0.36297086    -1.35040147
 H        0.61718073     0.11962705     1.30963432
 H        1.75625902     2.00756646     0.11175808
 H        0.01631536     2.26242330     0.16908549
 H        0.77223205     1.69028115    -1.32383405
 H        3.87033818    -1.15968362    -0.06195236
 H        3.11942233    -0.45150030     1.37307728
 H        3.47834949     0.55878545    -0.03278781
 H        1.49543093    -1.79753391    -0.03809768
 H        1.77681602    -0.71613972    -1.38955520
          18
 3-Methylbutan-2-ol
 O        1.40158335    -1.15760403    -0.05203994
 C       -0.72759805     0.04505102    -0.32193082
 C        0.67921371     0.01497236     0.31745629
 C       -1.52077441     1.29039560     0.10165195
 C       -1.52030183    -1.22681516     0.01690896
 C        1.56463930     1.18578356    -0.09968093
 H        0.95099024    -1.91961423     0.32068460
 H       -0.58133126     0.07365830    -1.41074587
 H        0.55127133     0.04204377     1.41508699
 H       -1.62299593     1.33944620     1.19294499
 H       -2.53051547     1.26769243    -0.32095943
 H       -1.04589450     2.21692844    -0.23153238
 H       -1.64815623    -1.33744166     1.10160739
 H       -1.03040103    -2.12762469    -0.36623004
 H       -2.51994100    -1.19270213    -0.42769632
 H        1.66312815     1.21914596    -1.18991670
 H        2.56323007     1.05863963     0.32640822
 H        1.16228303     2.14117398     0.24473343
          17
 3-Methylaniline
 C        1.22949966     0.28117720     0.01083577
 C        0.02346188     0.98150662     0.01313345
 C       -1.21044177     0.31618674     0.00261436
 C       -1.21946962    -1.08544790    -0.00379803
 C       -0.01945062    -1.78712326    -0.00156278
 C        1.20133888    -1.11740353     0.00684230
 N       -2.40589745     1.03771897    -0.05605348
 H       -2.16718677    -1.61665809    -0.00958247
 H       -0.03908079    -2.87298511     0.00014741
 H        2.13163142    -1.67691265     0.01283096
 C        2.54428648     1.02482296    -0.01056453
 H        0.03640164     2.06927539     0.02041331
 H       -2.35117387     1.97687926     0.31015038
 H       -3.21226338     0.54892592     0.30441086
 H        3.32058455     0.47771661     0.53288569
 H        2.45167284     2.01888561     0.43695794
 H        2.90458745     1.16264855    -1.03776635
          17
 3-Methylbutanoic acid
 C       -2.51797277    -0.83238037    -0.31010717
 C       -1.27720933     0.06812388    -0.24962086
 C       -0.03429016    -0.76033122     0.10507458
 C        1.27425686    -0.02671698    -0.10150308
 O        2.30696402    -0.69263535     0.46634220
 O        1.42643691     1.00487272    -0.70557995
 C       -1.48094949     1.22650759     0.73696330
 H       -1.10666112     0.49784509    -1.24390033
 H        0.01698894    -1.66517540    -0.51574471
 H       -0.07164553    -1.11746392     1.14136052
 H        3.10250249    -0.17781433     0.26599336
 H       -3.40621896    -0.25464709    -0.58520370
 H       -2.39842865    -1.63486183    -1.04624941
 H       -2.71573484    -1.29921398     0.66256079
 H       -2.35662951     1.82264201     0.46051045
 H       -1.64475335     0.84985868     1.75441584
 H       -0.61320536     1.89070735     0.75028954
          12
   3-Methylfuran
 O        1.39961694    -0.66394137    -0.00000000
 C        1.39116508     0.69289859    -0.00000000
 C        0.11708911     1.16189194     0.00000000
 C       -0.74307282     0.00662062     0.00000000
 C        0.09852835    -1.06251751     0.00000000
 H        2.35882171     1.16829468     0.00000000
 H       -0.18707757     2.19794841     0.00000000
 C       -2.24077186    -0.01362581    -0.00000000
 H       -0.06656746    -2.12828680     0.00000000
 H       -2.62223402    -1.03863517     0.00000018
 H       -2.64970054     0.49392609     0.88123135
 H       -2.64970053     0.49392578    -0.88123154
          14
 3-Methylpyridine
 C       -2.45392211    -0.03170968    -0.00000033
 H       -2.86891812     0.47021391     0.88130626
 H       -2.86891662     0.47019105    -0.88132077
 H       -2.81835643    -1.06258062     0.00001243
 C       -0.94711482     0.01379856     0.00000028
 C       -0.24478960     1.22193713     0.00000027
 H       -0.78432590     2.16551126     0.00000062
 C        1.14460610     1.20599224    -0.00000006
 H        1.71568730     2.12855100     0.00000002
 C        1.79632444    -0.02615033    -0.00000029
 H        2.88330091    -0.07526412    -0.00000054
 N        1.15143694    -1.19356310    -0.00000005
 C       -0.18291327    -1.15679799     0.00000030
 H       -0.68591518    -2.12336478     0.00000076
          12
 3-Methylthiophene
 S       -1.48755946    -0.44274548     0.00000001
 C        0.12987512    -1.04898497    -0.00000002
 C        1.05964120    -0.04483387    -0.00000002
 C        0.43719449     1.24572037    -0.00000001
 C       -0.92605712     1.18935407     0.00000001
 H        0.30599900    -2.11482769    -0.00000003
 C        2.54881216    -0.25728908     0.00000002
 H        0.99470761     2.17545338    -0.00000002
 H       -1.63272654     2.00571318     0.00000001
 H        3.01661139     0.19699406    -0.88121184
 H        2.79900553    -1.32135339    -0.00000035
 H        3.01661125     0.19699341     0.88121229
          18
      3-Pentanol
 C        2.56442408    -0.05607157     0.24444467
 H        3.44615305    -0.61983006    -0.07450121
 H        2.66347051     0.95405409    -0.16849386
 H        2.59756340     0.01897702     1.33799958
 C        1.27303780    -0.72973551    -0.23069533
 H        1.24030357    -1.76155681     0.14152973
 H        1.26530403    -0.78476597    -1.32646571
 C       -0.00127775    -0.00717012     0.22819188
 H       -0.01614054     0.00535050     1.33342909
 C       -1.26974187    -0.70365384    -0.26520595
 H       -1.22154403    -1.76015325     0.02530568
 H       -1.26660926    -0.67556409    -1.36227529
 C       -2.55599285    -0.06717471     0.26843697
 H       -3.44157181    -0.56937050    -0.13329545
 H       -2.60409373    -0.13114603     1.36170315
 H       -2.60292336     0.98887602    -0.00800513
 O       -0.05231495     1.33068202    -0.26495630
 H        0.64594163     1.83622540     0.15888663
          22
 3-Phenypropanol
 C       -1.31060426    -1.20082846    -0.21729296
 C       -0.63770428    -0.00003265    -0.46556989
 C       -2.61620883    -1.20377527     0.26827757
 C       -3.27395594     0.00004290     0.51339014
 C       -2.61616700     1.20382361     0.26820404
 C       -1.31056299     1.20080195    -0.21736643
 C        0.79168705    -0.00007070    -0.95954911
 C        1.81697625     0.00000735     0.18912826
 C        3.25627650    -0.00002636    -0.31008912
 O        4.11258335     0.00005223     0.82059673
 H       -0.80572693    -2.14372513    -0.41075658
 H       -3.12156167    -2.14719035     0.45092875
 H       -4.29241718     0.00007206     0.88838547
 H       -3.12148729     2.14726728     0.45079764
 H       -0.80565308     2.14366935    -0.41088789
 H        0.96045547     0.87939546    -1.59361946
 H        0.96045060    -0.87962551    -1.59349734
 H        1.66369568    -0.87841640     0.82656453
 H        1.66369598     0.87851814     0.82644465
 H        3.43006069     0.88694676    -0.94264058
 H        3.43006191    -0.88708658    -0.94251806
 H        5.02216455     0.00003233     0.51102640
          11
   Acetol
 C       -0.65209544     1.43866129    -0.05018292
 C       -0.61208965    -0.07560095    -0.01338063
 O       -1.60136430    -0.76066966     0.09377243
 C        0.76442943    -0.74156179    -0.15576966
 O        1.87240856     0.10809644     0.06263821
 H       -1.68865878     1.77740744    -0.05505511
 H       -0.13337524     1.85283626     0.82163379
 H       -0.11750252     1.81528587    -0.92817829
 H        0.77511629    -1.63951548     0.47663756
 H        0.83882536    -1.08668783    -1.19537112
 H        1.97442405     0.23738996     1.00954586
          16
 (3R)-1,3-butanediol
 C       -2.23630461     0.93827853    -0.06074554
 C       -1.07651691     0.02306202     0.33463392
 H       -1.04333304    -0.04919648     1.43611189
 O       -1.23323099    -1.27919815    -0.22696421
 C        0.27258359     0.54770447    -0.15448822
 C        1.45551539    -0.30727113     0.30706065
 O        2.70541613     0.22183885    -0.11034765
 H       -3.19158687     0.53113283     0.29156146
 H       -2.28978559     1.03772028    -1.14965787
 H       -2.11974659     1.93533178     0.37648369
 H       -2.07469661    -1.63545095     0.07236688
 H        0.41624684     1.57445421     0.20022606
 H        0.25146789     0.58151763    -1.25281508
 H        1.31907950    -1.34282144    -0.03172365
 H        1.49552421    -0.32542670     1.40264611
 H        2.74123263     0.16446552    -1.06961430
          14
 4-Chloroaniline
 C        1.91485521     0.00001478    -0.00426523
 C        1.19593652     1.20461169    -0.00373543
 C        1.19594951    -1.20459547    -0.00372670
 N        3.30801182     0.00000153     0.05392969
 C       -0.19389094    -1.20745749    -0.00084744
 C       -0.88534156    -0.00001318     0.00053568
 C       -0.19390348     1.20744184    -0.00084255
Cl       -2.63920565     0.00000082     0.00030254
 H        1.73261399     2.14904466    -0.00217640
 H        1.73267144    -2.14900459    -0.00218563
 H        3.75178136    -0.83492762    -0.29867443
 H        3.75186356     0.83483265    -0.29880160
 H       -0.73940721    -2.14388740    -0.00232354
 H       -0.73942833     2.14386667    -0.00227078
          18
 1-Chloro-3,4-dimethylbenzene
 C       -0.22873748     0.98741021    -0.00001890
 C        1.15199081     0.78246117     0.00007578
 C       -1.10133666    -0.09617669     0.00001928
 C        1.65591784    -0.53368189     0.00009571
 C        2.08514919     1.96870944     0.00013181
 C        0.75466214    -1.59951278     0.00018419
 C        3.14226912    -0.79362347    -0.00033345
 C       -0.62385817    -1.39935782     0.00016853
Cl       -2.83069463     0.19413939    -0.00009473
 H       -0.62880618     1.99529660    -0.00015447
 H        1.52884953     2.90908453    -0.00152985
 H        2.74140914     1.96489719    -0.87827197
 H        2.73901463     1.96672124     0.88035138
 H        1.13788479    -2.61596698     0.00024089
 H        3.63100453    -0.35637243     0.87867057
 H        3.63037302    -0.35621370    -0.87962541
 H        3.35372545    -1.86578163    -0.00048370
 H       -1.31171482    -2.23623879     0.00024420
          13
  4-Chlorophenol
 C       -1.18098959    -1.20957350    -0.00000000
 C        0.21158936    -1.21120141    -0.00000000
 C        0.89716241    -0.00171788    -0.00000000
 C        0.20610811     1.20800702    -0.00000000
 C       -1.18329483     1.20676918    -0.00000000
 C       -1.88338644    -0.00252841    -0.00000000
 O       -3.24275647     0.05896835     0.00000000
Cl        2.64968085     0.00113462     0.00000000
 H       -1.72041188    -2.15333361    -0.00000000
 H        0.75924141    -2.14607622    -0.00000000
 H        0.75349854     2.14314037    -0.00000000
 H       -1.74110389     2.13633480    -0.00000000
 H       -3.60271848    -0.83331415     0.00000001
          15
 4-Chlorotoluene
 C        1.20454536    -1.19873849    -0.00864045
 C        1.92449019     0.00000071    -0.00852564
 C        1.20454525     1.19873917    -0.00864043
 C       -0.18772138     1.21027290    -0.00265701
 C       -0.87353055     0.00000027     0.00127628
 C       -0.18772071    -1.21027258    -0.00265699
 C        3.43385867    -0.00000059     0.01451071
 H        3.84109454     0.88558166    -0.48196337
 H        3.84109488    -0.88552437    -0.48206815
 H        3.81540647    -0.00006250     1.04317785
 H        1.73932812     2.14430211    -0.01539769
 H       -0.73638636     2.14470443    -0.00525327
Cl       -2.62607477    -0.00000036     0.00417119
 H       -0.73638563    -2.14470415    -0.00525322
 H        1.73932851    -2.14430134    -0.01539785
          15
 4-Fluorotoluene
 C        0.75036467    -1.19920306    -0.00849736
 C        1.47018655     0.00000053    -0.00894189
 C        0.75036446     1.19920350    -0.00849735
 C       -0.64217274     1.21055140    -0.00142812
 C       -1.32099923     0.00000007     0.00308523
 C       -0.64217213    -1.21055134    -0.00142811
 C        2.98029491    -0.00000027     0.01310779
 H        3.38729896     0.88505112    -0.48484708
 H        3.38729961    -0.88500936    -0.48492228
 H        3.36572520    -0.00004448     1.04042480
 H        1.28649308     2.14395629    -0.01571852
 H       -1.20354483     2.13807640    -0.00404227
 F       -2.66008280    -0.00000041     0.00630685
 H       -1.20354408    -2.13807643    -0.00404224
 H        1.28649359    -2.14395574    -0.01571861
          17
 4-Methylaniline
 C       -0.70072070    -1.19360828     0.00995897
 C        0.68947199    -1.20171330     0.00526952
 C        1.41026825     0.00000018     0.00048751
 C        0.68947292     1.20171345     0.00526962
 C       -0.70072047     1.19360886     0.00995892
 C       -1.42846375     0.00000080     0.00904691
 N        2.80798060    -0.00000076    -0.06366939
 H        1.22610236     2.14689459     0.00712312
 H       -1.23210556     2.14187735     0.01891948
 C       -2.93829712    -0.00000046    -0.01515782
 H       -1.23210609    -2.14187668     0.01891971
 H        1.22610132    -2.14689453     0.00712284
 H        3.24432748    -0.83253281     0.30524336
 H        3.24432850     0.83253137     0.30524196
 H       -3.34645399    -0.88456980     0.48390073
 H       -3.32846966    -0.00007848    -1.04128646
 H       -3.34645137     0.88464484     0.48376720
          19
 4-Methylpentan-2-one
 O        1.74042132    -1.09998492    -0.34161819
 C       -1.19120667     0.14400541     0.29065450
 C       -0.04651383     0.44902687    -0.71189790
 C       -2.48623292     0.83375682    -0.15989290
 C       -1.40408610    -1.36538309     0.46688700
 C        1.31345081     0.02011848    -0.17529076
 C        2.09706234     1.06693070     0.60046681
 H       -0.90835220     0.56768119     1.26531399
 H       -0.03732387     1.52358392    -0.92887871
 H       -0.23214154    -0.09212734    -1.64592575
 H       -2.36063178     1.91928631    -0.23225328
 H       -3.30053981     0.63455374     0.54473222
 H       -2.80100785     0.46627646    -1.14372253
 H       -2.16266253    -1.56132760     1.23191384
 H       -1.75025828    -1.81643495    -0.47059170
 H       -0.48222527    -1.87601487     0.75514097
 H        2.96862636     0.61124600     1.07205908
 H        1.46797223     1.54924202     1.35677864
 H        2.42713060     1.85711120    -0.08499982
          18
 4-Methylpentanenitrile
 C        2.52020769     1.13552198    -0.05630005
 C        1.52380860     0.02790096     0.31470501
 C        0.10199130     0.43988532    -0.10717409
 C       -0.99748512    -0.52344360     0.38844045
 C       -2.33928962    -0.05958338     0.03795901
 N       -3.39197591     0.32304825    -0.24789197
 H        3.53276833     0.87964087     0.27172546
 H        2.24768046     2.09026615     0.40530023
 H        2.55108482     1.28629002    -1.14193160
 C        1.95535301    -1.31338400    -0.29656745
 H        1.52995221    -0.07827050     1.40966749
 H       -0.11548748     1.44084392     0.28159770
 H        0.04675858     0.51252019    -1.20039718
 H       -0.86214913    -1.52422389    -0.03509557
 H       -0.94331469    -0.63125290     1.47871422
 H        2.97765743    -1.56441938     0.00373903
 H        1.93366540    -1.26745523    -1.39210021
 H        1.31315162    -2.14255471     0.01650932
          16
  4-Methylphenol
 C        1.38184939     0.00209460     0.00000263
 C        0.67734067    -1.20472770    -0.00000111
 C       -0.71092736    -1.19293790    -0.00000682
 C       -1.43724172     0.00535501    -0.00000718
 C       -0.71468142     1.19871922    -0.00000677
 C        0.67962043     1.20635243    -0.00000111
 C       -2.94744963    -0.00346326     0.00001072
 O        2.74446648    -0.06081101     0.00000547
 H        1.23349577    -2.13580084    -0.00000344
 H       -1.24520851    -2.13947868    -0.00001297
 H       -3.34783366    -0.51927312    -0.88065670
 H       -3.35052479     1.01312408    -0.00025056
 H       -3.34781767    -0.51880574     0.88096156
 H       -1.24659171     2.14610204    -0.00001211
 H        1.21985559     2.15035121    -0.00000367
 H        3.09969832     0.83324420     0.00000606
          14
 4-Methylpyridine
 C       -2.47633196    -0.00000027     0.00843839
 H       -2.88150944     0.88723007    -0.48633861
 H       -2.85331302     0.00005252     1.03852068
 H       -2.88150955    -0.88727966    -0.48624992
 C       -0.96911575    -0.00000080    -0.00923418
 C       -0.23654988     1.18919055    -0.00724802
 H       -0.74279583     2.14997136    -0.01535149
 C        1.15453251     1.13606424     0.00196417
 H        1.73409013     2.05737496     0.00198689
 N        1.85669613     0.00000050     0.00691648
 C        1.15453379    -1.13606353     0.00196416
 H        1.73409205    -2.05737386     0.00198687
 C       -0.23654902    -1.18919104    -0.00724801
 H       -0.74279419    -2.14997221    -0.01535141
          16
  4-Nitroaniline
 C        2.15396819    -0.00000000     0.00376673
 C        1.43646600     1.21241477     0.00321389
 C        0.05346971     1.21331342     0.00042411
 C       -0.63360387     0.00000000    -0.00079996
 C        0.05346971    -1.21331342     0.00042427
 C        1.43646599    -1.21241477     0.00321407
 N       -2.09045351    -0.00000000    -0.00029657
 O       -2.66331495    -1.08542066     0.00001536
 N        3.53047850    -0.00000001    -0.04240545
 O       -2.66331495     1.08542065     0.00001573
 H       -0.51071487     2.13675738     0.00178948
 H        1.97838579     2.15329118     0.00246312
 H        1.97838579    -2.15329117     0.00246345
 H       -0.51071488    -2.13675736     0.00178977
 H        4.00515992    -0.84507330     0.23117609
 H        4.00515993     0.84507332     0.23117595
          18
 Quinolin-8-ol
 C        0.38562917    -1.00343542    -0.00000364
 C        0.04868356     0.37981569    -0.00001468
 C       -0.65390045    -1.96631583     0.00000150
 C        1.76831982    -1.31027672     0.00002358
 C       -1.32330694     0.77903648    -0.00001242
 N        0.96749911     1.37883636    -0.00002434
 C       -2.31332965    -0.17978153    -0.00001111
 O       -1.60435675     2.09406063     0.00003379
 C       -1.96557668    -1.54889841    -0.00000647
 C        2.69240954    -0.29300273     0.00000920
 C        2.24078438     1.04725383    -0.00001351
 H       -0.40321355    -3.02211158    -0.00000657
 H        2.08279806    -2.35019604     0.00006237
 H       -3.35235617     0.12964045     0.00000921
 H       -0.73652128     2.53758555     0.00004315
 H       -2.76320033    -2.28537622     0.00000305
 H        3.75707016    -0.49966561     0.00002961
 H        2.96035749     1.86352205    -0.00001090
           7
    Acetaldehyde
 C       -0.13024704    -0.41600440     0.00000011
 C        1.26236308     0.16406758     0.00000004
 O       -1.14437852     0.23096781    -0.00000002
 H       -0.16449985    -1.53084065    -0.00000035
 H        1.81065730    -0.19485018    -0.87952193
 H        1.81066035    -0.19485501     0.87951806
 H        1.22535969     1.25469201     0.00000280
           9
    Acetaldoxime
 O       -1.70695354     0.16097813    -0.00000004
 N       -0.45574015    -0.46725706     0.00000002
 C        1.91281737    -0.07768770    -0.00000003
 C        0.49054497     0.38305300     0.00000004
 H        0.27151657     1.45415449     0.00000012
 H       -2.31360561    -0.58618545     0.00000023
 H        1.95860262    -1.16856971    -0.00000080
 H        2.44491691     0.30102896     0.88087385
 H        2.44491721     0.30103024    -0.88087317
          13
 Acetic anhydride
 C       -2.33023487    -0.82575334     0.38679963
 C       -1.20379136     0.03364815    -0.12503715
 O       -0.00000003    -0.65203934     0.00000024
 C        1.20379138     0.03364810     0.12503718
 O        1.29467316     1.11717648     0.61278441
 O       -1.29467295     1.11717651    -0.61278446
 C        2.33023469    -0.82575348    -0.38679984
 H       -2.22638488    -0.95363808     1.46905859
 H       -2.28259976    -1.82061151    -0.06411272
 H       -3.28401181    -0.35050210     0.16045224
 H        2.28260005    -1.82061136     0.06411320
 H        3.28401170    -0.35050196    -0.16045336
 H        2.22638400    -0.95363897    -1.46905864
          17
    Acetophenone
 C       -2.51488622    -1.17631151    -0.00000013
 H       -3.57421566    -0.91865560    -0.00000022
 H       -2.28744508    -1.78456344     0.88206509
 H       -2.28744489    -1.78456339    -0.88206534
 C       -1.70090457     0.10797196     0.00000001
 O       -2.25211797     1.18976248     0.00000011
 C       -0.20435090     0.01053111     0.00000002
 C        0.53392851     1.20208928    -0.00000005
 H       -0.01170368     2.13888811    -0.00000008
 C        1.92220140     1.17145441    -0.00000007
 H        2.48545523     2.09922571    -0.00000013
 C        2.59289724    -0.05297918    -0.00000002
 H        3.67815503    -0.07796166    -0.00000003
 C        1.86932361    -1.24375598     0.00000006
 H        2.38876328    -2.19661221     0.00000012
 C        0.47706537    -1.21260617     0.00000007
 H       -0.07491241    -2.14606001     0.00000012
          23
 Acridine
 N        0.00000000     1.36773072    -0.00000008
 C       -1.21001438    -0.75916302    -0.00000005
 C        1.21001437    -0.75916303    -0.00000005
 C       -1.15213700     0.68344801    -0.00000006
 C        1.15213700     0.68344801    -0.00000005
 C       -0.00000000    -1.45384905    -0.00000007
 C       -2.48310578    -1.40309026     0.00000001
 C        2.48310578    -1.40309026     0.00000000
 C       -2.38122341     1.41161582    -0.00000000
 C        2.38122342     1.41161582     0.00000001
 C       -3.63507066    -0.66737267     0.00000008
 C        3.63507066    -0.66737267     0.00000007
 C       -3.58109611     0.75655957     0.00000008
 C        3.58109611     0.75655957     0.00000008
 H       -0.00000000    -2.54160517    -0.00000006
 H       -2.51589734    -2.48902722     0.00000002
 H        2.51589734    -2.48902722     0.00000001
 H       -2.31662113     2.49411689     0.00000001
 H        2.31662113     2.49411689     0.00000002
 H       -4.60033410    -1.16332691     0.00000015
 H        4.60033410    -1.16332691     0.00000012
 H       -4.50859255     1.32062923     0.00000015
 H        4.50859255     1.32062923     0.00000015
          10
      Acrylamide
 C        0.45604374    -0.07568749     0.00004221
 C       -0.84161308     0.66952561    -0.00299031
 C       -1.99766598     0.01158292     0.00252791
 O        0.52925390    -1.29078673    -0.00036108
 N        1.56582734     0.72415903    -0.00499733
 H       -0.81117069     1.75688517    -0.01013466
 H       -1.99531687    -1.07389521     0.00856640
 H       -2.95391349     0.52276466     0.00088193
 H        1.51136466     1.72548766     0.04855424
 H        2.47003155     0.28409709     0.03230002
          15
  Adenine
 C       -0.19434546    -0.52694278    -0.00152932
 C        1.20744228    -0.65810917     0.00026464
 C       -0.68345384     0.78223475    -0.00383026
 N       -1.22588229    -1.45006125     0.00428037
 N        0.03667717     1.90675581    -0.00335986
 N       -2.05229415     0.63825484    -0.00188095
 N        1.96054301     0.45153577     0.00775971
 N        1.82153766    -1.86581447    -0.02822550
 C        1.34391644     1.64153361     0.00331920
 C       -2.30846085    -0.71576630     0.00373501
 H       -2.72429970     1.38761602    -0.00286876
 H        1.27524628    -2.69463270     0.13056118
 H        2.81416829    -1.89309229     0.13144899
 H        2.00398176     2.50638635     0.00776490
 H       -3.32045970    -1.09607413     0.00746704
          11
      Allylamine
 C       -1.82997549    -0.05476020     0.28450521
 H       -2.71523776    -0.64503718     0.07047532
 H       -1.91281111     0.66479398     1.09541655
 C       -0.70206391    -0.19285902    -0.40767363
 H       -0.65282530    -0.92567047    -1.21463919
 C        0.57052838     0.57088403    -0.14690799
 H        0.85766280     1.14065724    -1.04032333
 H        0.40186907     1.30386400     0.65083637
 N        1.72456175    -0.26171405     0.22887667
 H        1.95363008    -0.89257844    -0.53467548
 H        1.46143275    -0.85874119     1.00857138
          23
 Anethole
 O        3.23747301     0.25502239    -0.00384737
 C       -0.94956193     0.29674259     0.00411090
 C       -0.26008010    -0.92344182     0.00609008
 C       -0.17206347     1.46861965     0.00068940
 C        1.87933256     0.19888289    -0.00104409
 C        1.13002086    -0.98307430     0.00332449
 C        1.21242558     1.42886839    -0.00208801
 C       -2.41229890     0.41003169     0.00589251
 C       -3.31738349    -0.57553765    -0.00702557
 C       -4.80198902    -0.36690493    -0.00334549
 C        3.95882708    -0.95969031    -0.00133135
 H       -2.78344797     1.43550614     0.01839396
 H       -2.98774533    -1.61345688    -0.02191739
 H       -0.81398516    -1.85663857     0.01106437
 H       -0.67306152     2.43281635    -0.00024234
 H        1.61792753    -1.94981896     0.00529955
 H        1.80324522     2.33830144    -0.00491651
 H       -5.05780826     0.69683336     0.01114610
 H       -5.27025164    -0.84079977     0.86937289
 H       -5.27139168    -0.81732778    -0.88778768
 H        5.01556706    -0.68627861    -0.00389408
 H        3.74128973    -1.56327196    -0.89241918
 H        3.74412782    -1.55770140     0.89417761
          16
  Anisole
 C        2.77235270    -0.40722243     0.00000000
 H        3.73773227     0.10228438    -0.00000003
 H        2.70074364    -1.04191795     0.89322467
 H        2.70074361    -1.04191801    -0.89322462
 O        1.79063188     0.60816441    -0.00000001
 C        0.48128552     0.23916333    -0.00000000
 C       -0.44594148     1.28947504     0.00000000
 H       -0.07082144     2.30701392     0.00000000
 C       -1.80621136     1.01662007     0.00000000
 H       -2.51404908     1.83978313     0.00000000
 C       -2.26607692    -0.30252439     0.00000000
 H       -3.33001628    -0.51308060     0.00000000
 C       -1.34268691    -1.34148412    -0.00000000
 H       -1.68385567    -2.37225717    -0.00000000
 C        0.02993444    -1.08372070    -0.00000000
 H        0.72888620    -1.91052658    -0.00000000
          24
 9,10‐Dihydroanthracene‐9,10‐dione
 C       -3.69017384     0.69894811    -0.00000032
 C       -3.69017384    -0.69894811    -0.00000034
 C       -2.48801591    -1.39597100    -0.00000014
 C       -1.27419291    -0.70280095     0.00000007
 C       -1.27419291     0.70280095     0.00000009
 C       -2.48801591     1.39597101    -0.00000009
 C       -0.00000000     1.47821521     0.00000025
 O        0.00000000     2.69686410     0.00000049
 C        1.27419290     0.70280095     0.00000007
 C        2.48801590     1.39597100    -0.00000020
 C        3.69017384     0.69894812    -0.00000042
 C        3.69017385    -0.69894811    -0.00000028
 C        2.48801591    -1.39597100     0.00000002
 C        1.27419291    -0.70280096     0.00000014
 C        0.00000000    -1.47821522     0.00000024
 O       -0.00000000    -2.69686410     0.00000037
 H       -4.63041697     1.24103776    -0.00000048
 H       -4.63041697    -1.24103776    -0.00000052
 H       -2.45889277    -2.47961628    -0.00000017
 H       -2.45889277     2.47961628    -0.00000006
 H        2.45889276     2.47961628    -0.00000027
 H        4.63041697     1.24103777    -0.00000071
 H        4.63041698    -1.24103775    -0.00000044
 H        2.45889278    -2.47961628     0.00000013
          14
    Benzaldehyde
 C       -0.41583818     1.29377068    -0.00000001
 H       -0.04015240     2.31374598    -0.00000001
 C       -1.78577779     1.04744667     0.00000001
 H       -2.48890955     1.87384109     0.00000002
 C       -2.25053955    -0.26696628     0.00000001
 H       -3.31845848    -0.46190585     0.00000002
 C       -1.34937854    -1.33561188    -0.00000000
 H       -1.71952382    -2.35577993    -0.00000001
 C        0.01689820    -1.09044336    -0.00000001
 H        0.74086894    -1.89821348    -0.00000002
 C        0.48942801     0.22858086    -0.00000001
 C        1.94456006     0.50003147    -0.00000001
 H        2.20828866     1.58255961    -0.00000004
 O        2.80475589    -0.34912356     0.00000002
          16
       Benzamide
 O       -2.28285170     1.12208175     0.23144591
 N       -2.37015103    -1.09836906    -0.21068057
 C       -0.19577954    -0.00674355     0.00753563
 C        0.51127167    -1.20788431     0.13163893
 C        0.51218502     1.19382119    -0.11074915
 C        1.90386448    -1.20851343     0.12054806
 C        1.90217755     1.19241417    -0.12941585
 C        2.60096848    -0.00962566    -0.01625495
 C       -1.69573589     0.07768515     0.01596203
 H       -0.01853856    -2.14460988     0.27263474
 H       -0.05498820     2.11459119    -0.18473830
 H        2.44393608    -2.14395752     0.22592276
 H        2.44279894     2.12822974    -0.22898123
 H        3.68635645    -0.01129074    -0.02724155
 H       -1.92194669    -1.85390048    -0.70045288
 H       -3.36678170    -1.00711455    -0.33246490
          13
    Benzenethiol
 C       -0.22213451     1.19875200     0.00000001
 C        0.46785460    -0.01867843     0.00000001
 C       -0.24994673    -1.21829969    -0.00000001
 C       -1.64241164    -1.19536318    -0.00000000
 C       -2.33133640     0.01541753    -0.00000000
 C       -1.61361910     1.21022365    -0.00000000
 S        2.24611478     0.04281251    -0.00000001
 H        0.27453626    -2.16831998    -0.00000002
 H       -2.18841785    -2.13359923    -0.00000000
 H       -3.41594252     0.02813916    -0.00000001
 H       -2.13748398     2.16089842    -0.00000000
 H        0.32951078     2.13357234     0.00000003
 H        2.46060598    -1.28422439     0.00000031
          13
    Benzonitrile
 C        1.54231383     1.20874997    -0.00000516
 C        2.23790620     0.00000304    -0.00002890
 C        0.15229650     1.21495440     0.00002581
 C       -0.54822965    -0.00000709     0.00002993
 C       -1.97948193     0.00000477    -0.00001942
 C        0.15229067    -1.21497022     0.00002225
 C        1.54230691    -1.20874239    -0.00000516
 N       -3.13773093     0.00000673    -0.00001770
 H        2.08346296     2.14892557    -0.00000444
 H        3.32300161    -0.00000362    -0.00004294
 H       -0.39866054     2.14854031     0.00002166
 H       -0.39865355    -2.14856110     0.00003505
 H        2.08348149    -2.14890514     0.00000616
          14
 Benzoyl chloride
Cl       -2.40879309     0.76727702     0.00000078
 O       -1.61341215    -1.72217827    -0.00000136
 C        0.21894625    -0.19518531    -0.00000017
 C        0.64808044     1.13618751    -0.00000095
 C        1.16453265    -1.23363913     0.00000076
 C        2.00902083     1.42397886    -0.00000084
 C        2.52092363    -0.93896827     0.00000101
 C        2.94470476     0.39075149     0.00000017
 C       -1.20349492    -0.60852642    -0.00000047
 H       -0.08076006     1.93613370    -0.00000170
 H        0.81338924    -2.25872685     0.00000133
 H        2.33902100     2.45731758    -0.00000155
 H        3.24865209    -1.74353121     0.00000183
 H        4.00539010     0.62098810     0.00000031
          15
 1‐Chloro‐2‐(2‐chloroethoxy)ethane
 C        1.17912354    -0.31812738     0.00000026
 C        2.34457179     0.65965073    -0.00000012
 H        2.33013268     1.28847936    -0.89027337
 H        2.33013291     1.28847982     0.89027281
Cl        3.90579603    -0.24026411    -0.00000009
 H        1.22828360    -0.96575962     0.88886626
 O       -0.00000000     0.45676857     0.00000015
 H        1.22828345    -0.96576009    -0.88886541
 C       -1.17912354    -0.31812738     0.00000015
 C       -2.34457179     0.65965073     0.00000006
 H       -1.22828349    -0.96575989    -0.88886567
 H       -1.22828356    -0.96575982     0.88886601
Cl       -3.90579603    -0.24026411    -0.00000012
 H       -2.33013289     1.28847956     0.89027317
 H       -2.33013270     1.28847961    -0.89027301
           6
 Borane carbonyl
 C       -0.09946643    -0.00002052     0.00001421
 B        1.42295231     0.00000725    -0.00000559
 O       -1.23172682     0.00000849    -0.00000680
 H        1.72952818     1.10643240    -0.37718858
 H        1.72952199    -0.22654568     1.14678270
 H        1.72955678    -0.87985627    -0.76959426
           5
 Bromochlorofluoromethane
 C        0.64217886     0.46876327     0.43497344
Br       -1.15283147    -0.16785785    -0.02182428
Cl        1.89865197    -0.69114945    -0.05701581
 F        0.85261656     1.64314728    -0.15966718
 H        0.67607944     0.56898077     1.51796734
           5
 Bromochloromethane
 C        0.66712043     0.87133071    -0.00000000
Br       -1.03939466    -0.07664858    -0.00000000
Cl        2.07673340    -0.21109893    -0.00000000
 H        0.69499690     1.47589221     0.90122934
 H        0.69499690     1.47589224    -0.90122933
           5
    Bromomethane
 C        1.63402935    -0.00000008     0.00000009
 H        1.96419428     0.87685691     0.55200339
 H        1.96419388     0.03962128    -1.03538153
 H        1.96419236    -0.91647818     0.48337741
Br       -0.32371527     0.00000001    -0.00000000
          15
      Butanamide
 C        1.07953114     0.05058983     0.04244278
 C       -0.30531961    -0.58126794     0.18482588
 C       -1.42961360     0.36977407    -0.23372234
 C       -2.82211119    -0.20224844     0.04287005
 N        2.10307408    -0.84124247    -0.12500195
 O        1.26827571     1.25037430     0.08188464
 H       -0.35310652    -1.51911985    -0.38318027
 H       -0.42800420    -0.85808723     1.24193251
 H       -1.28948713     1.31794911     0.29337585
 H       -1.32563586     0.60069142    -1.30056080
 H       -3.60434401     0.49748253    -0.26735632
 H       -2.98558413    -1.14245186    -0.49652536
 H       -2.96346096    -0.40643614     1.11050855
 H        3.04577844    -0.48749335    -0.12007326
 H        1.96074857    -1.83434908    -0.07447218
          16
  Butane-1,2-diol
 C       -1.24761656    -0.68390107     0.26658169
 C        0.02266701     0.01774794    -0.20951005
 C        1.28186797    -0.73333394     0.24874393
 C        2.57305108    -0.08655499    -0.25919041
 O        0.04915025     1.38277600     0.18279687
 O       -2.36876404    -0.03329520    -0.29670582
 H       -1.27695767    -0.65751220     1.37210277
 H       -1.20141612    -1.74468317    -0.02950230
 H       -0.00397607     0.04829153    -1.30640191
 H        1.22284425    -1.77506619    -0.09177032
 H        1.29102196    -0.76862044     1.34830548
 H        2.61846450     0.96257595     0.04358365
 H        2.62334951    -0.11857421    -1.35319372
 H        3.45572522    -0.60121419     0.13228211
 H       -0.06789438     1.41934524     1.13815374
 H       -3.16184112    -0.48770908    -0.00090628
          14
   Butanoic acid
 C       -1.45908278     0.43754480     0.00000026
 C       -0.32003583    -0.58258324    -0.00000023
 C        1.05186280     0.05584926    -0.00000005
 O        1.28501580     1.23737097    -0.00000010
 O        2.03134954    -0.87935754     0.00000015
 C       -2.83787341    -0.22784200    -0.00000004
 H       -1.35382796     1.08997947     0.87339513
 H       -1.35382797     1.08998029    -0.87339400
 H       -0.37846695    -1.24648367    -0.87213939
 H       -0.37846686    -1.24648448     0.87213833
 H        2.86847248    -0.39261614     0.00000022
 H       -3.63583869     0.52074817     0.00000026
 H       -2.97586020    -0.86110442    -0.88376586
 H       -2.97586023    -0.86110516     0.88376525
          21
 1-Ethoxybutane
 C       -1.18081777     0.32826106    -0.00000014
 C        0.05345637    -0.56443365    -0.00000008
 O        1.20498548     0.24835566    -0.00000015
 C        2.40979461    -0.48371680     0.00000007
 C        3.57343037     0.49509188     0.00000012
 C       -2.49013772    -0.46778189     0.00000006
 H       -1.13853017     0.98342837    -0.87899117
 H       -1.13853006     0.98342862     0.87899069
 H        0.04925091    -1.22409012     0.88649866
 H        0.04925091    -1.22409029    -0.88649869
 H        2.45802240    -1.14058499     0.88625101
 H        2.45802263    -1.14058518    -0.88625072
 H        4.52630290    -0.04296202     0.00000035
 H        3.53515128     1.13533257     0.88603836
 H        3.53515157     1.13533234    -0.88603830
 C       -3.73209820     0.42885179     0.00000011
 H       -2.51641869    -1.12792007     0.87727826
 H       -2.51641887    -1.12792024    -0.87727801
 H       -4.65251304    -0.16358777     0.00000028
 H       -3.75177738     1.07639930    -0.88361034
 H       -3.75177717     1.07639948     0.88361043
          17
   Butyl formate
 C       -3.64622697    -0.07846687     0.00000030
 C       -2.26794886     0.58946044    -0.00000028
 C       -1.11808840    -0.42501586     0.00000010
 C        0.24215839     0.25249635    -0.00000027
 O        1.25184703    -0.77985179    -0.00000018
 C        2.51968277    -0.35701413     0.00000006
 O        2.88394609     0.78678140     0.00000025
 H        3.18638579    -1.23470850     0.00000006
 H        0.38436633     0.88493041     0.88300700
 H        0.38436605     0.88492994    -0.88300793
 H       -1.19282329    -1.07644209     0.87942548
 H       -1.19282339    -1.07644286    -0.87942471
 H       -2.17731445     1.24328570    -0.87730563
 H       -2.17731420     1.24328668     0.87730432
 H       -4.44818347     0.66604143    -0.00000009
 H       -3.77870473    -0.71205221     0.88387957
 H       -3.77870493    -0.71205335    -0.88387813
          19
 1-(Ethenyl)oxybutane
 C        3.06101570    -0.84291924     0.00000011
 C        2.56262617     0.39453441    -0.00000011
 O        1.26988747     0.78348116    -0.00000010
 C        0.28186454    -0.23828792     0.00000008
 C       -1.08862891     0.42308285     0.00000020
 C       -2.23108065    -0.59873990    -0.00000028
 C       -3.61475971     0.05819895     0.00000009
 H       -1.16621665     1.07417051     0.87934523
 H       -1.16621647     1.07417110    -0.87934441
 H        0.41205741    -0.87604940    -0.88709343
 H        0.41205761    -0.87604931     0.88709363
 H        3.20789918     1.26908544    -0.00000033
 H        4.13530334    -0.97446089     0.00000006
 H        2.45092428    -1.73632681     0.00000033
 H       -2.13645187    -1.25220096    -0.87739914
 H       -2.13645184    -1.25220189     0.87739788
 H       -4.41160439    -0.69199158    -0.00000042
 H       -3.75180353     0.69105197     0.88374266
 H       -3.75180346     0.69105312    -0.88374166
          12
   Butyronitrile
 C        2.44585913    -0.01305160     0.00000042
 H        3.16590494     0.81014233     0.00000010
 H        2.64232904    -0.62847883    -0.88477128
 H        2.64232843    -0.62847761     0.88477311
 C        1.01127323     0.51923528    -0.00000044
 H        0.84121580     1.15175637     0.87770539
 H        0.84121641     1.15175521    -0.87770722
 C       -0.02413279    -0.62436934    -0.00000004
 H        0.11745433    -1.26411455    -0.87948609
 H        0.11745378    -1.26411345     0.87948691
 C       -1.40296037    -0.13714638    -0.00000077
 N       -2.48585159     0.26713951     0.00000064
          27
  Camphor
 C        0.73211942     1.74597999    -0.84764592
 C        0.04148510     0.59590252    -1.64215112
 C       -0.24878963    -0.49980186    -0.56414053
 C       -1.38903929     0.11794716     0.25760337
 C       -0.76856834     1.27334567     1.06336176
 C        0.70327971     1.22079789     0.60669737
 C        0.95329014    -0.31263073     0.42608002
 H        1.40003207     1.72470973     1.28141339
 H        0.19937870     2.69657430    -0.94119436
 C       -0.56241192    -1.87795364    -1.11538177
 O       -2.54311790    -0.22588872     0.26121089
 H       -1.27071230     2.21872644     0.83575021
 H       -0.87758691     0.91577518    -2.14191232
 C        0.80652141    -1.12785901     1.72358884
 C        2.32756619    -0.64765852    -0.17347823
 H        1.55051014    -0.80980539     2.46253077
 H        0.97762882    -2.19149158     1.52801113
 H       -0.17970811    -1.04256485     2.18678384
 H        3.12222766    -0.36143717     0.52524640
 H        2.52865705    -0.14597084    -1.12158340
 H        2.42021439    -1.72522154    -0.34568926
 H       -0.71174100    -2.60593231    -0.31185863
 H        0.24136409    -2.24202715    -1.76355866
 H       -1.48798034    -1.85033177    -1.69823821
 H       -0.90210886     1.08943434     2.13339024
 H        1.75311310     1.91872052    -1.19636774
 H        0.69416804     0.18451050    -2.41746302
          19
     Caprolactam
 N        0.66295425     1.20769115    -0.01161085
 C       -0.69816989     1.50669412     0.40690126
 C       -1.78728686     0.76934180    -0.38744776
 C       -1.93752348    -0.71337583    -0.02177875
 C       -0.69026358    -1.57980336    -0.24692397
 C        0.53801846    -1.17823062     0.59598658
 H       -1.57255435     0.87857846    -1.45795608
 H       -2.74363393     1.27396889    -0.20197560
 H       -2.22955614    -0.78626842     1.03581741
 H       -2.77033646    -1.13602118    -0.59633731
 H       -0.41540207    -1.57663246    -1.30945003
 H        0.22338049    -0.96784883     1.62742262
 H        1.25507685    -2.00013378     0.63371504
 H        1.21918017     1.95370282    -0.40073449
 H       -0.82794556     2.58543022     0.28274709
 H       -0.82491197     1.30312923     1.48042497
 C        1.31989052     0.00834122     0.04117093
 O        2.46883132    -0.09813634    -0.34970191
 H       -0.94598489    -2.61668947    -0.00108975
           7
  2-Chloroacetyl chloride
 C       -0.54920316    -0.74477399     0.00000015
Cl       -2.22642246    -0.14176956    -0.00000005
 C        0.46985276     0.37475080     0.00000003
Cl        2.13684118    -0.35667427    -0.00000004
 O        0.30503129     1.53920347     0.00000004
 H       -0.39400939    -1.36388818     0.88538936
 H       -0.39400928    -1.36388854    -0.88538878
          18
 Chlorocyclohexane
 C        2.36851442     0.00000000    -0.31862499
 C        1.67119328    -1.26616793     0.19900872
 C        0.17200914    -1.26752072    -0.15176237
 C       -0.49599831     0.00000000     0.37673585
 C        0.17200914     1.26752071    -0.15176237
 C        1.67119328     1.26616793     0.19900873
 H       -0.48968119     0.00000001     1.47046485
Cl       -2.27058353     0.00000000    -0.05870272
 H        0.04442134     1.30560887    -1.24061008
 H       -0.32355318     2.15147959     0.26060823
 H        2.14381740     2.16352147    -0.21505753
 H        1.79013584     1.32710473     1.28963820
 H        2.35060124     0.00000001    -1.41714460
 H        3.42346942     0.00000000    -0.02267490
 H        2.14381740    -2.16352147    -0.21505756
 H        1.79013585    -1.32710474     1.28963818
 H       -0.32355317    -2.15147959     0.26060825
 H        0.04442132    -1.30560888    -1.24061007
           5
 Chlorodifluoromethane
 C       -0.45214923     0.00000000     0.38855838
Cl        1.29301016    -0.00000000    -0.04257391
 F       -1.03319183    -1.08302239    -0.12274392
 F       -1.03319182     1.08302239    -0.12274392
 H       -0.52717668     0.00000000     1.47836068
           8
    Chloroethane
 C        1.72964918     0.37514500    -0.00000000
 H        2.70103364    -0.13282510     0.00000011
 H        1.67306878     1.01165732     0.88657683
 H        1.67306891     1.01165720    -0.88657693
 C        0.62022830    -0.66169933    -0.00000000
 H        0.64928172    -1.29446592    -0.88788466
 H        0.64928172    -1.29446590     0.88788467
Cl       -1.01809987     0.11846438    -0.00000000
           5
 Chlorofluoromethane
 C        0.58080391     0.62637357    -0.00000000
Cl       -1.06437232    -0.10185987    -0.00000000
 F        1.52218783    -0.33868595     0.00000000
 H        0.66037720     1.23033197     0.90575759
 H        0.66037721     1.23033197    -0.90575759
          15
 Chloromethylbenzene
 C       -2.71484354    -0.00000004    -0.39244792
 C       -2.04979598    -1.20621770    -0.17800718
 C       -0.72496873    -1.20514601     0.24891002
 C       -0.05013420     0.00000004     0.46582335
 C       -0.72496878     1.20514605     0.24890996
 C       -2.04979604     1.20621765    -0.17800725
 C        1.37256913     0.00000007     0.93356208
Cl        2.55678614    -0.00000002    -0.46478500
 H        1.61629228     0.89024769     1.51264500
 H        1.61629228    -0.89024747     1.51264512
 H       -0.20666895     2.14531033     0.41397785
 H       -2.56396005     2.14802889    -0.34063024
 H       -3.74851238    -0.00000007    -0.72308017
 H       -2.56395995    -2.14802896    -0.34063014
 H       -0.20666885    -2.14531026     0.41397793
          14
 Chlorotrimethylsilane
Cl       -1.66430714    -0.00002563    -0.00001212
Si        0.43791480     0.00009479     0.00001814
 C        0.99529053     1.78472953     0.12674833
 C        0.99531185    -1.00217855     1.48208965
 C        0.99534416    -0.78261894    -1.60883689
 H        2.08977026     1.84633374     0.13109787
 H        0.62798879     2.37465037    -0.71842010
 H        0.62803396     2.24932297     1.04680451
 H        0.62845581    -2.03137977     1.42381406
 H        2.08978475    -1.03643340     1.53363829
 H        0.62752519    -0.56580968     2.41565070
 H        2.08981844    -0.80928232    -1.66466414
 H        0.62844915    -1.80970540    -1.69667516
 H        0.62761686    -0.21862927    -2.47134182
           6
 (1Z)-1,2-dichloroethene
Cl       -1.65935503     0.40200272     0.00000000
 C       -0.66459345    -1.00863094    -0.00000000
 H       -1.21858454    -1.93882099    -0.00000000
 C        0.66459349    -1.00863093    -0.00000000
 H        1.21858458    -1.93882095     0.00000000
Cl        1.65935501     0.40200274    -0.00000000
           6
 (1Z)-1,2-difluoroethene
 C       -0.66289261    -0.63389954    -0.00000000
 F       -1.38923129     0.48264429     0.00000000
 H       -1.24104528    -1.55054512    -0.00000000
 C        0.66289221    -0.63389743     0.00000000
 F        1.38923113     0.48264345    -0.00000000
 H        1.24105304    -1.55053244     0.00000000
          14
 (2Z)‐but‐2‐ene‐1,4‐diol
 C        1.57849968    -0.34018728     0.42199178
 C        0.66606732     0.79469607     0.06224506
 C       -0.66606718     0.79469587     0.06224479
 C       -1.57849935    -0.34018775     0.42199119
 O       -2.69564517    -0.29217896    -0.45533349
 H       -1.90498857    -0.22804343     1.47123099
 H       -1.05461468    -1.30651331     0.35367650
 O        2.69564471    -0.29217934    -0.45533401
 H        1.90498996    -0.22804189     1.47123113
 H        1.05461495    -1.30651288     0.35367836
 H        1.19562037     1.70744374    -0.20285288
 H       -1.19562038     1.70744341    -0.20285318
 H       -3.33401773    -0.94754451    -0.16130747
 H        3.33401771    -0.94754434    -0.16130772
           5
  Cyanoacetylene
 N       -1.84072196    -0.00000003     0.00000000
 C       -0.67944544     0.00000003    -0.00000001
 C        0.68750616     0.00000002     0.00000001
 C        1.89168702    -0.00000002    -0.00000000
 H        2.95564290    -0.00000006    -0.00000000
          13
 Cyclobutanenitrile
 C       -0.06089872    -0.00000389     0.51494117
 C        0.89297205    -1.08738733    -0.07719409
 H        1.08294374    -1.96344650     0.54543274
 H        0.54745029    -1.41644629    -1.05977178
 C       -1.45397959    -0.00000454     0.10073880
 C        0.89296473     1.08738792    -0.07719067
 H       -0.01432439    -0.00000551     1.60819414
 H        1.08292993     1.96344676     0.54543859
 H        0.54744020     1.41644713    -1.05976731
 C        1.99562029     0.00000425    -0.18078838
 H        2.64955030     0.00000518     0.69566362
 H        2.61570704     0.00000784    -1.07882931
 N       -2.55504606     0.00000246    -0.25451419
          19
 Cyclohexanethiol
 C       -2.34102641     0.02286867    -0.31961118
 C       -1.62483727     1.27404246     0.20822207
 C       -0.12661934     1.25556250    -0.13666272
 C        0.54074967    -0.02780664     0.38080422
 C       -0.16649489    -1.27692835    -0.16021184
 C       -1.66468050    -1.25813958     0.18869879
 S        2.32510540     0.03878102    -0.08230557
 H        0.49333029    -0.02887898     1.47574901
 H        0.37342794     2.13475504     0.28363729
 H       -0.00046815     1.30791458    -1.22656064
 H        0.30601793    -2.18063674     0.24126656
 H       -0.03724395    -1.31138430    -1.24939532
 H       -1.74461107     1.32823447     1.29911769
 H       -2.08545140     2.18050279    -0.20034708
 H       -1.78589962    -1.32490331     1.27890154
 H       -2.15353052    -2.14370209    -0.23284560
 H       -3.39673725     0.03811197    -0.02613968
 H       -2.32094041     0.03080577    -1.41824240
 H        2.68427735    -1.13725407     0.46605383
          19
    Cyclohexanol
 O        2.34578328    -0.04961736    -0.10965679
 C        0.99466330     0.01002599     0.32876818
 C        0.27726391     1.26654108    -0.18113059
 C        0.30044750    -1.25591143    -0.17259410
 C       -1.20902283     1.26400697     0.20884694
 C       -1.18562459    -1.27116051     0.21439451
 C       -1.90907997    -0.01112947    -0.28424460
 H        0.95664314     0.01197916     1.43360520
 H        0.77410425     2.16390566     0.21237542
 H        0.38084763     1.29837833    -1.27391901
 H        0.82003559    -2.13431211     0.22468465
 H        0.40603952    -1.29137483    -1.26497346
 H       -1.29866673     1.32575300     1.30248011
 H       -1.70538156     2.15452404    -0.19277889
 H       -1.27763041    -1.33108591     1.30795026
 H       -1.66672802    -2.17071818    -0.18540532
 H       -2.95541642    -0.01923401     0.04188531
 H       -1.92300942    -0.01321350    -1.38298786
 H        2.78166188     0.76460718     0.15955515
          17
   Cyclohexanone
 C        0.31566883     1.28414816     0.37076286
 H        0.91829434     2.13257312     0.03741426
 H        0.19424943     1.36632214     1.46078751
 C       -1.07967978     1.26549708    -0.28728960
 H       -1.63506386     2.16422830     0.00179169
 H       -0.96227908     1.30819778    -1.37811358
 C       -1.86200602    -0.00000002     0.08881214
 H       -2.06051132    -0.00000005     1.16979159
 H       -2.83848849    -0.00000002    -0.40811072
 C       -1.07967975    -1.26549709    -0.28728964
 H       -1.63506381    -2.16422833     0.00179159
 H       -0.96227899    -1.30819773    -1.37811361
 C        0.31566882    -1.28414814     0.37076291
 H        0.19424935    -1.36632205     1.46078755
 H        0.91829435    -2.13257313     0.03741439
 C        1.08760447     0.00000000     0.09096354
 O        2.22316289    -0.00000001    -0.32347664
          20
 Cyclohexylamine
 C        0.29813841     1.25990137    -0.17656305
 H        0.40346016     1.29669342    -1.26880867
 H        0.79859685     2.15425713     0.21741355
 C       -1.18730293     1.26721787     0.21188171
 H       -1.27891598     1.32868586     1.30544070
 H       -1.67630085     2.16185949    -0.19017480
 C       -1.89960203    -0.00000000    -0.28370050
 H       -2.94638576    -0.00000000     0.04156855
 H       -1.91264873    -0.00000001    -1.38251966
 C       -1.18730293    -1.26721787     0.21188172
 H       -1.27891596    -1.32868585     1.30544071
 H       -1.67630085    -2.16185949    -0.19017479
 C        0.29813842    -1.25990137    -0.17656305
 H        0.79859686    -2.15425712     0.21741355
 H        0.40346017    -1.29669343    -1.26880868
 C        1.01342695     0.00000000     0.32954466
 H        0.94555657    -0.00000000     1.43493180
 N        2.40121649     0.00000001    -0.14709486
 H        2.89113314     0.81245744     0.21756814
 H        2.89113310    -0.81245749     0.21756806
          16
   Cyclopentanol
 C        0.08368364    -1.19597471    -0.20397689
 C       -0.75110409    -0.03859801     0.36763079
 C        0.03726691     1.21168745    -0.05125047
 C        1.52776026     0.77814168    -0.08299583
 C        1.52661929    -0.76716661     0.10326149
 H       -0.75810743    -0.11668984     1.46861939
 O       -2.07654399     0.05090024    -0.12503242
 H       -0.31202473     1.49719224    -1.04913641
 H       -0.15072036     2.06070276     0.61075481
 H        1.98853783     1.05697071    -1.03501940
 H        2.11342661     1.26826461     0.69981577
 H        2.26357303    -1.27004116    -0.52875131
 H        1.77461685    -1.02058426     1.14047170
 H       -0.17951156    -2.17155406     0.21911409
 H       -0.09142715    -1.24048165    -1.28626159
 H       -2.55697669    -0.72978696     0.16507742
          10
 Cyclopropanecarbonitrile
 N       -2.15840968     0.00020102    -0.23223594
 C        0.30517746    -0.00023144     0.58046456
 C        1.35577467    -0.74850278    -0.22520577
 C        1.35552228     0.74880466    -0.22482463
 C       -1.05972761    -0.00034090     0.13183311
 H        0.41628848    -0.00048794     1.65971980
 H        2.11799581    -1.27152264     0.34067627
 H        1.01979275    -1.26004117    -1.11918309
 H        2.11756674     1.27179481     0.34132268
 H        1.01936594     1.26068412    -1.11854115
          11
 Cyclopropylamine
 C        0.20702416    -0.00000001     0.49133888
 C       -0.93520961     0.75520871    -0.13518250
 C       -0.93520962    -0.75520870    -0.13518251
 N        1.45857583    -0.00000000    -0.22561620
 H        2.01049808    -0.81571531     0.02189441
 H        2.01049805     0.81571534     0.02189437
 H        0.23572172    -0.00000001     1.58363227
 H       -1.63004643     1.27501212     0.51534828
 H       -0.72841022     1.25012961    -1.07721431
 H       -1.63004645    -1.27501212     0.51534826
 H       -0.72841024    -1.25012960    -1.07721432
          33
      Decanol
 O       -6.16658991    -0.41663153    -0.00000010
 C        0.05773265     0.46701990     0.00000042
 C        1.33973760    -0.37378503     0.00000047
 C       -1.22420088    -0.37354795     0.00000042
 C        2.62222562     0.46624022     0.00000044
 C       -2.50582288     0.46808028    -0.00000010
 C        3.90412398    -0.37426701    -0.00000008
 C       -3.78331609    -0.37746831     0.00000018
 C        5.18703265     0.46509062     0.00000003
 C       -5.05321093     0.46368749    -0.00000072
 C        6.46261619    -0.38302709    -0.00000080
 H        0.05788382     1.12916113     0.87738635
 H        0.05788387     1.12916103    -0.87738558
 H        1.33943626    -1.03594913    -0.87727621
 H        1.33943626    -1.03594908     0.87727720
 H       -1.22548060    -1.03534548     0.87727452
 H       -1.22548026    -1.03534598    -0.87727331
 H        2.62239646     1.12845900    -0.87733629
 H        2.62239683     1.12845853     0.87733752
 H       -2.50345131     1.12981642    -0.87768156
 H       -2.50345150     1.12981724     0.87768075
 H        3.90484812    -1.03671316    -0.87726907
 H        3.90484842    -1.03671385     0.87726840
 H       -3.80231843    -1.03387874    -0.87892894
 H       -3.80231887    -1.03387749     0.87893021
 H        5.18645886     1.12631376     0.87693356
 H        5.18645837     1.12631472    -0.87693278
 H       -5.06434558     1.11935187    -0.88700413
 H       -5.06434581     1.11935341     0.88700155
 H        7.36069315     0.24305124    -0.00000072
 H        6.50770232    -1.02980084    -0.88355397
 H        6.50770285    -1.02980181     0.88355163
 H       -6.96896699     0.11181923    -0.00000069
          33
  Decane-1-thiol
 C        7.08843547    -0.47581881    -0.00000083
 C        5.83335831     0.40232283     0.00000093
 C        4.53094168    -0.40651152    -0.00000085
 C        3.26926655     0.46396286     0.00000044
 C        1.96760356    -0.34614606     0.00000007
 C        0.70569640     0.52444834     0.00000029
 C       -0.59507796    -0.28703768     0.00000071
 C       -1.85650152     0.58472770    -0.00000021
 C       -3.15381786    -0.23475076     0.00000068
 C       -4.40111001     0.65115491    -0.00000121
 S       -5.90708772    -0.40641542     0.00000012
 H        0.72104968     1.18619282     0.87742570
 H        0.72104928     1.18619255    -0.87742534
 H        1.95161186    -1.00801368    -0.87729568
 H        1.95161181    -1.00801432     0.87729533
 H       -0.61160175    -0.94835198     0.87742664
 H       -0.61160148    -0.94835334    -0.87742420
 H        3.28500002     1.12593130    -0.87733885
 H        3.28500056     1.12592955     0.87734103
 H       -1.84228942     1.24513410    -0.87806921
 H       -1.84228944     1.24513605     0.87806733
 H        4.51581487    -1.06875112    -0.87725460
 H        4.51581452    -1.06875429     0.87725050
 H       -3.17501067    -0.89124761    -0.87901175
 H       -3.17501127    -0.89124477     0.87901523
 H        5.84858220     1.06335350     0.87693637
 H        5.84858235     1.06335725    -0.87693167
 H       -4.41680139     1.28950332    -0.88751805
 H       -4.41680197     1.28950641     0.88751339
 H        8.00095080     0.12896854     0.00000084
 H        7.11818490    -1.12339611    -0.88357767
 H        7.11818443    -1.12340030     0.88357295
 H       -6.81280459     0.58879299    -0.00000225
          20
 4‐hydroxy‐4‐methylpentan‐2‐one
 O       -1.03653762     1.19790677     0.75829571
 C       -1.08580677    -0.01516235    -0.00358209
 C        0.13525546    -0.09698451    -0.96717241
 C        1.48313603    -0.11675068    -0.24864131
 C        2.09181132     1.22459889     0.10905011
 O        2.01991112    -1.16445794     0.03280814
 C       -2.38086803    -0.05216631    -0.82659739
 C       -1.07075004    -1.14667291     1.02642365
 H       -1.24861680     1.92889547     0.16848565
 H        0.08446237     0.75684981    -1.65486819
 H        0.06313091    -1.01694931    -1.55453587
 H        2.27015944     1.81505428    -0.79756151
 H        3.03112227     1.08031437     0.64446118
 H        1.37884583     1.78233979     0.72491626
 H       -3.24569254     0.05741275    -0.16552112
 H       -2.47964194    -0.99426605    -1.37420544
 H       -2.40298926     0.76275408    -1.56085361
 H       -0.18403392    -1.08743554     1.66070819
 H       -1.06710354    -2.12163454     0.53195226
 H       -1.95686994    -1.07547354     1.66304099
           5
  Dibromomethane
Br       -1.62990897     0.09347168     0.00000000
 C       -0.00000000    -0.96592672     0.00000000
 H        0.00000001    -1.56878608     0.90170985
 H       -0.00000000    -1.56878606    -0.90170986
Br        1.62990897     0.09347168     0.00000000
          28
    Dibutylamine
 C        5.01930227    -0.45810618    -0.00886846
 H        5.93941800     0.13492017    -0.00274248
 H        5.04123250    -1.11592673     0.86735154
 H        5.03932584    -1.09571565    -0.89974989
 C        3.77616573     0.43680423     0.00239566
 H        3.80048094     1.10737600    -0.86688756
 H        3.80093520     1.08666100     0.88724255
 C        2.46561329    -0.35743542    -0.00945294
 H        2.44354432    -1.03118642     0.85997720
 H        2.42262434    -1.00073526    -0.89701794
 C        1.22136850     0.53107398     0.01248532
 H        1.23085673     1.19480962    -0.86346782
 H        1.25872961     1.19549700     0.89914424
 N       -0.00000001    -0.26285463    -0.04399006
 H       -0.00000002    -0.92689822     0.72544916
 C       -1.22136851     0.53107400     0.01248471
 H       -1.23085695     1.19480860    -0.86346922
 H       -1.25872948     1.19549801     0.89914287
 C       -2.46561330    -0.35743544    -0.00945212
 H       -2.44354505    -1.03118396     0.85997996
 H       -2.42262362    -1.00073781    -0.89701526
 C       -3.77616573     0.43680427     0.00239306
 H       -3.80048101     1.10737206    -0.86689321
 H       -3.80093509     1.08666508     0.88723699
 C       -5.01930226    -0.45810620    -0.00886688
 H       -5.93941800     0.13492016    -0.00274369
 H       -5.03932579    -1.09571982    -0.89974534
 H       -5.04123247    -1.11592268     0.86735618
          27
   1-Butoxybutane 
 C        4.92784511    -0.53778145    -0.00000055
 H        5.86831919     0.02228348     0.00000040
 H        4.92497823    -1.18560358    -0.88361902
 H        4.92497805    -1.18560626     0.88361596
 C        3.71781742     0.40151071     0.00000076
 H        3.76704342     1.06035978     0.87726140
 H        3.76704351     1.06036233    -0.87725795
 C        2.38154819    -0.34845519    -0.00000038
 H        2.31644225    -1.00176606    -0.87898131
 H        2.31644192    -1.00176813     0.87897898
 C        1.17903247     0.58664930     0.00000050
 H        1.20617980     1.24571805     0.88649732
 H        1.20617965     1.24571945    -0.88649528
 O       -0.00000000    -0.18566069     0.00000002
 C       -1.17903247     0.58664931    -0.00000030
 H       -1.20617964     1.24571930     0.88649559
 H       -1.20617983     1.24571821    -0.88649701
 C       -2.38154819    -0.34845520     0.00000044
 H       -2.31644174    -1.00176819    -0.87897887
 H       -2.31644240    -1.00176601     0.87898142
 C       -3.71781741     0.40151070    -0.00000102
 H       -3.76704356     1.06036261     0.87725747
 H       -3.76704334     1.06035948    -0.87726187
 C       -4.92784512    -0.53778144     0.00000052
 H       -5.86831918     0.02228352    -0.00000085
 H       -4.92497840    -1.18560315     0.88361930
 H       -4.92497792    -1.18560667    -0.88361568
          27
 1-(Butylsulfanyl)butane
 C        5.27894952     0.08518740    -0.00000012
 C        3.94150818    -0.66171177    -0.00000041
 C        2.73286455     0.28386691     0.00000018
 C        1.40041636    -0.46907048     0.00000005
 S        0.00000000     0.70656880     0.00000015
 C       -1.40041636    -0.46907046     0.00000043
 C       -2.73286456     0.28386693    -0.00000018
 C       -3.94150817    -0.66171176     0.00000028
 C       -5.27894953     0.08518739    -0.00000052
 H        6.12392780    -0.61054038    -0.00000064
 H        5.37403698     0.72582957     0.88372397
 H        5.37403677     0.72583063    -0.88372347
 H        3.88803107    -1.31928845    -0.87767461
 H        3.88803122    -1.31928939     0.87767310
 H        2.77986382     0.93949719     0.87863321
 H        2.77986359     0.93949793    -0.87863232
 H        1.32400383    -1.10964832    -0.88592476
 H        1.32400380    -1.10964855     0.88592469
 H       -1.32400365    -1.10964881    -0.88592400
 H       -1.32400400    -1.10964803     0.88592545
 H       -2.77986381     0.93949812     0.87863218
 H       -2.77986361     0.93949704    -0.87863335
 H       -3.88803097    -1.31928955    -0.87767309
 H       -3.88803130    -1.31928828     0.87767461
 H       -6.12392780    -0.61054041    -0.00000017
 H       -5.37403672     0.72582943    -0.88372473
 H       -5.37403706     0.72583074     0.88372271
           8
 Dichloroacetic acid
 C        0.19641624     0.00000027    -0.53535691
 C       -1.26308083    -0.00000067    -0.08087174
 O       -1.38854521    -0.00000270     1.24891531
 O       -2.17222254     0.00000046    -0.86513557
Cl        1.02793348     1.48290085     0.02048966
 H        0.21629310     0.00000077    -1.62079871
Cl        1.02793553    -1.48289962     0.02048838
 H       -2.33692881    -0.00000305     1.44543842
           5
 Dichlorofluoromethane
Cl        1.47454271    -0.50404637    -0.05332154
 C        0.00000000     0.38402629     0.42270761
 H       -0.00000000     0.47266231     1.50776081
Cl       -1.47454271    -0.50404637    -0.05332154
 F        0.00000001     1.58787926    -0.15069015
          15
 Dichloromethylbenzene
 C       -2.72946656     0.00001267     1.03668720
 C       -1.35890956     0.00001431     1.29218185
 C       -0.44730214     0.00000076     0.23548565
 C       -0.91499005    -0.00001458    -1.08236273
 C       -2.28099569    -0.00001635    -1.33445552
 C       -3.19160083    -0.00000269    -0.27579013
 C        1.01959206     0.00000393     0.54824712
 H        1.20427049     0.00001199     1.61887730
Cl        1.84810521     1.47610422    -0.08736911
Cl        1.84810808    -1.47610367    -0.08734763
 H       -0.20506356    -0.00002512    -1.90238477
 H       -2.63885140    -0.00002848    -2.35882241
 H       -4.25793813    -0.00000412    -0.47703413
 H       -3.43135949     0.00002336     1.86409378
 H       -0.99844962     0.00002641     2.31668120
          16
    Diethylamine
 C        2.45910537    -0.37154085    -0.01410543
 H        3.37439670     0.22795310     0.00012081
 H        2.48567688    -1.03681520     0.85719810
 H        2.46198477    -0.99476308    -0.91304227
 C        1.22136520     0.52185132     0.01588159
 H        1.23217577     1.19572690    -0.85138939
 H        1.25575465     1.17417757     0.91057794
 N       -0.00000000    -0.27081353    -0.05413203
 H       -0.00000008    -0.94922471     0.70290136
 C       -1.22136520     0.52185135     0.01588123
 H       -1.23217582     1.19572648    -0.85139010
 H       -1.25575464     1.17417805     0.91057725
 C       -2.45910536    -0.37154086    -0.01410526
 H       -3.37439670     0.22795308     0.00012044
 H       -2.46198466    -0.99476375    -0.91304164
 H       -2.48567695    -1.03681458     0.85719875
          18
 Diethyl carbonate
 C       -3.43692893    -0.78813486     0.00000903
 H       -4.41633622    -0.30052133     0.00000370
 H       -3.36692115    -1.42441384    -0.88663569
 H       -3.36691666    -1.42438557     0.88667367
 C       -2.34153283     0.26135847    -0.00001022
 H       -2.39254281     0.90646805     0.88304672
 H       -2.39254936     0.90644168    -0.88308628
 O       -1.08063275    -0.43332336    -0.00000486
 C        0.00000000     0.35384632    -0.00000054
 O        0.00000001     1.56000652     0.00000080
 O        1.08063275    -0.43332336     0.00000222
 C        2.34153283     0.26135847     0.00000978
 H        2.39254744     0.90644242     0.88308538
 H        2.39254473     0.90646731    -0.88304762
 C        3.43692892    -0.78813486    -0.00000633
 H        4.41633622    -0.30052134     0.00000029
 H        3.36691950    -1.42441288     0.88663895
 H        3.36691828    -1.42438653    -0.88667041
          17
 2‐(2‐Hydroxyethoxy)ethan‐1‐ol
 O        3.53374335     0.27160309     0.00000212
 H        4.29502653    -0.31349810    -0.00000579
 C        2.36160094    -0.52378744    -0.00000222
 H        2.30049041    -1.17068862    -0.88843559
 H        2.30048839    -1.17069520     0.88842626
 C        1.17687078     0.43074196     0.00000012
 H        1.22739690     1.08148217     0.88810650
 H        1.22739611     1.08148578    -0.88810364
 O       -0.00000000    -0.34160313    -0.00000089
 C       -1.17687078     0.43074197     0.00000051
 H       -1.22739518     1.08148427     0.88810542
 H       -1.22739782     1.08148369    -0.88810472
 C       -2.36160094    -0.52378743     0.00000245
 H       -2.30048793    -1.17069554    -0.88842579
 H       -2.30049085    -1.17068827     0.88843605
 O       -3.53374335     0.27160308    -0.00000292
 H       -4.29502651    -0.31349813     0.00001804
          23
 1‐Methoxy‐2‐(2‐methoxyethoxy)ethane
 C       -4.70411236    -0.40304446    -0.00000051
 H       -5.55549347     0.28238515    -0.00000132
 H       -4.76620550    -1.04742241    -0.89172328
 H       -4.76620630    -1.04742131     0.89172300
 O       -3.53462940     0.37632720    -0.00000048
 C       -2.35882277    -0.39619682     0.00000054
 H       -2.30815246    -1.04750221    -0.88829204
 H       -2.30815302    -1.04750070     0.88829427
 C       -1.17700087     0.56224695     0.00000005
 H       -1.22715508     1.21260447     0.88820374
 H       -1.22715477     1.21260314    -0.88820463
 O        0.00000001    -0.21025795     0.00000080
 C        1.17700086     0.56224702     0.00000036
 H        1.22715517     1.21260396     0.88820447
 H        1.22715461     1.21260378    -0.88820391
 C        2.35882277    -0.39619675     0.00000007
 H        2.30815250    -1.04750136    -0.88829309
 H        2.30815293    -1.04750142     0.88829321
 O        3.53462943     0.37632722    -0.00000020
 C        4.70411233    -0.40304452    -0.00000056
 H        5.55549349     0.28238503    -0.00000073
 H        4.76620607    -1.04742199     0.89172252
 H        4.76620560    -1.04742187    -0.89172375
          23
   2‐(2‐ethoxyethoxy)ethan‐1‐ol
 C        4.78117445     0.42068318    -0.00000222
 C        3.58475762    -0.51706224     0.00000031
 O        2.40510938     0.25768648     0.00000036
 C        1.22899524    -0.51343384     0.00000103
 C        0.04751453     0.44563404     0.00000143
 O       -1.13031119    -0.32555529     0.00000061
 C       -2.30639825     0.44803473     0.00000139
 C       -3.49211726    -0.50524717    -0.00000159
 H        5.71410711    -0.15109055    -0.00000207
 H        0.09803609     1.09614973    -0.88812274
 H        0.09803562     1.09614860     0.88812645
 H        1.17672954    -1.16481909     0.88808365
 H        1.17672866    -1.16481925    -0.88808142
 H        3.60777983    -1.17410765     0.88646027
 H        3.60777809    -1.17411016    -0.88645783
 H        4.76581877     1.06157584    -0.88622129
 H        4.76582026     1.06157870     0.88621482
 H       -2.35615512     1.09882093    -0.88813404
 H       -2.35615645     1.09881712     0.88813954
 O       -4.66335830     0.29149296    -0.00000122
 H       -3.43167746    -1.15219095     0.88842031
 H       -3.43167574    -1.15218750    -0.88842591
 H       -5.42528848    -0.29276949    -0.00000009
          20
  2‐(2‐methoxyethoxy)ethan‐1‐ol
 C        4.15869721    -0.29279622    -0.00000099
 O        2.95871389     0.43861755     0.00000058
 C        1.81508401    -0.38086608    -0.00000035
 C        0.59523724     0.52869749     0.00000072
 O       -0.54930032    -0.29085574     0.00000061
 C       -1.75665058     0.43324839     0.00000016
 C       -2.90166164    -0.56855368     0.00000099
 O       -4.10491071     0.17886506    -0.00000175
 H        1.79098904    -1.03371444    -0.88830313
 H        1.79098905    -1.03371650     0.88830092
 H        0.61911029     1.18063894     0.88816395
 H        0.61910960     1.18064009    -0.88816169
 H       -1.83328102     1.08134973     0.88814559
 H       -1.83328121     1.08134830    -0.88814629
 H       -2.81436091    -1.21243407    -0.88841630
 H       -2.81436276    -1.21243063     0.88842093
 H        4.98171722     0.42645374    -0.00000007
 H        4.24682253    -0.93416946    -0.89172050
 H        4.24682310    -0.93417239     0.89171635
 H       -4.84198499    -0.43646016     0.00000291
          20
 bis(2‐aminoethyl)amine
 C       -1.22081767    -0.38660469    -0.07176929
 C       -2.45863700     0.50078568     0.05854991
 H       -2.47690122     1.21479133    -0.77597455
 N       -3.67563750    -0.31197104    -0.02579243
 H       -2.36537771     1.09590062     0.98177825
 H       -1.21221361    -1.11426234     0.75267081
 H       -1.30028445    -0.97470875    -1.00360716
 N        0.00000001     0.40462770     0.02062781
 H       -3.75503931    -0.89459776     0.80298988
 H       -4.49376863     0.28855803    -0.02344207
 C        1.22081765    -0.38660477    -0.07176911
 H        0.00000008     1.09679981    -0.72390471
 C        2.45863699     0.50078566     0.05854965
 H        1.21221366    -1.11426210     0.75267128
 H        1.30028434    -0.97470922    -1.00360674
 N        3.67563753    -0.31197103    -0.02579232
 H        2.47690115     1.21479087    -0.77597519
 H        2.36537769     1.09590104     0.98177770
 H        4.49376861     0.28855810    -0.02344220
 H        3.75503935    -0.89459733     0.80299028
          23
 1,3‐Diethyl propanedioate
 C       -3.74794728    -1.76302078    -0.25185917
 C       -3.24658586    -0.38464812     0.13541327
 O       -1.92995916    -0.22594969    -0.42936200
 C       -1.31120374     0.93137953    -0.15372981
 C        0.09319752     0.93603220    -0.72745345
 C        1.04350919     0.13149025     0.14953437
 O        2.27546120     0.13049692    -0.38360133
 C        3.28346654    -0.58603958     0.36031968
 C        4.58963075    -0.46028753    -0.40071367
 O       -1.80339747     1.84055722     0.46230469
 O        0.74499719    -0.42081237     1.17639414
 H       -4.74824880    -1.92331764     0.16151906
 H       -3.08466171    -2.54080237     0.13655920
 H       -3.80377281    -1.86800620    -1.33922176
 H       -3.89348042     0.41138206    -0.24737773
 H       -3.17805858    -0.26181768     1.22061444
 H        0.10377271     0.50921477    -1.73440003
 H        0.45067749     1.96644466    -0.78725237
 H        3.34955541    -0.15802675     1.36550536
 H        2.96751490    -1.62861002     0.46664843
 H        5.38185661    -0.99312722     0.13358656
 H        4.88495744     0.58808471    -0.49921934
 H        4.50087584    -0.88907522    -1.40288347
          20
 Diethyl oxalate
 C       -4.10368493     0.51896842     0.00007673
 C       -2.96511944    -0.48247402     0.00000114
 O       -1.72938888     0.26372490     0.00000078
 C       -0.61579054    -0.46555383    -0.00002799
 C        0.61579054     0.46555373    -0.00002798
 O        1.72938892    -0.26372492     0.00000099
 C        2.96511942     0.48247408     0.00000141
 C        4.10368498    -0.51896829     0.00007647
 O       -0.55804702    -1.66605948    -0.00005284
 O        0.55804695     1.66605939    -0.00005297
 H       -2.98216511    -1.12969710    -0.88281583
 H       -2.98211742    -1.12977740     0.88275991
 H       -5.06090520    -0.01090071     0.00007653
 H       -4.06089147     1.15733985     0.88668426
 H       -4.06093682     1.15742281    -0.88647322
 H        2.98216493     1.12969749    -0.88281532
 H        2.98211752     1.12977713     0.88276042
 H        5.06090522     0.01090090     0.00007634
 H        4.06089167    -1.15734007     0.88668375
 H        4.06093678    -1.15742232    -0.88647372
          19
 Diethyl sulfate
 C       -3.44630319     1.23622844     0.00000422
 C       -2.50834803     0.04569198    -0.00000202
 O       -1.15276146     0.57465860     0.00001392
 S       -0.00000000    -0.51254453    -0.00000026
 O        1.15276147     0.57465859    -0.00001924
 O       -0.00001925    -1.24091733    -1.23673904
 O        0.00001922    -1.24091207     1.23674164
 H       -4.48191856     0.88328114    -0.00000712
 H       -3.28951850     1.85382707    -0.88815734
 H       -3.28953143     1.85380801     0.88818128
 H       -2.63676798    -0.57530901    -0.89206070
 H       -2.63678170    -0.57532829     0.89204151
 C        2.50834804     0.04569197     0.00000578
 C        3.44630320     1.23622843    -0.00000469
 H        2.63676431    -0.57530305     0.89206913
 H        2.63678540    -0.57533426    -0.89203308
 H        4.48191858     0.88328114     0.00001296
 H        3.28953489     1.85380216    -0.88818644
 H        3.28951507     1.85383292     0.88815218
          15
 (Ethylsulfanyl)ethane
 C       -2.72714060    -0.10368629    -0.00000007
 H       -3.56506140     0.60084175    -0.00000007
 H       -2.81823479    -0.73994296     0.88532865
 H       -2.81823469    -0.73994284    -0.88532889
 C       -1.40025551     0.65486536     0.00000005
 H       -1.32219485     1.29394765    -0.88580133
 H       -1.32219494     1.29394752     0.88580154
 S       -0.00000000    -0.52147892     0.00000004
 C        1.40025551     0.65486536    -0.00000002
 H        1.32219488     1.29394757    -0.88580146
 H        1.32219493     1.29394760     0.88580141
 C        2.72714060    -0.10368630    -0.00000004
 H        3.56506140     0.60084176    -0.00000006
 H        2.81823472    -0.73994291    -0.88532880
 H        2.81823476    -0.73994290     0.88532873
          18
 Diethyl sulfite
 O       -0.00027666     1.24489024     1.14369240
 S       -0.00016123     1.04845953    -0.30381623
 O       -1.26856880     0.07942077    -0.66804064
 O        1.26856012     0.07961936    -0.66770649
 C       -1.76589903    -0.87491522     0.29675726
 C        1.76639203    -0.87376404     0.29776404
 C       -3.26727466    -0.99965198     0.10179922
 C        3.26743071    -0.99991449     0.10116307
 H       -1.26184608    -1.83331410     0.12270556
 H       -1.51912705    -0.52368069     1.30244164
 H        1.52119751    -0.52093695     1.30327958
 H        1.26142021    -1.83205525     0.12574012
 H       -3.67116719    -1.74530612     0.79416637
 H       -3.76090635    -0.04339707     0.29482872
 H       -3.50355874    -1.31175729    -0.91920335
 H        3.67156249    -1.74472054     0.79430878
 H        3.50233451    -1.31388097    -0.91958342
 H        3.76200579    -0.04371680     0.29206138
           9
 Difluoro(methoxy)methane
 O        0.71758924    -0.59995572    -0.27682446
 C        1.96470109    -0.02699441     0.09545777
 C       -0.35580809    -0.02291151     0.32490172
 F       -0.53634748     1.25084013    -0.11653282
 F       -1.43492669    -0.73212640    -0.02076771
 H        2.73649886    -0.62339722    -0.39196217
 H        2.03770728     1.01336525    -0.23856250
 H        2.11050991    -0.06846752     1.18403212
 H       -0.26994597     0.01623297     1.42297531
           9
 Difluoro(methoxy)trifluoroethane
 F        1.94748817    -0.48179730    -0.87328479
 F        1.26267055    -0.58030723     1.17741145
 F        1.13118484     1.27404958     0.09116411
 F       -2.26122825    -0.92969388    -0.08193066
 F       -1.69651509     1.16309554    -0.08440967
 O       -0.18581025    -0.42951481    -0.51690964
 C        1.03015205    -0.05017958    -0.03072677
 C       -1.29814926    -0.07251099     0.24632704
 H       -1.09126108    -0.11761636     1.32068686
          33
 3‐Methyl‐1‐(3‐methylbutoxy)butane
 C       -4.83323659     0.90174507     0.51031368
 C       -3.73431150    -0.14633363     0.28406926
 C       -2.37226940     0.54320146     0.09164223
 C       -1.17869061    -0.40526340     0.05449320
 O        0.00000061     0.36758876     0.00001136
 C        1.17869189    -0.40526290    -0.05447560
 C        2.37226922     0.54320292    -0.09164877
 C        3.73431085    -0.14633268    -0.28407782
 C        4.83323625     0.90174703    -0.51031621
 H       -5.80425924     0.42644308     0.68558307
 H       -4.93661775     1.55467493    -0.36480296
 H       -4.60796230     1.53675447     1.37358294
 H       -3.67204236    -0.76675653     1.19048985
 C       -4.10261378    -1.06434076    -0.89181600
 H       -2.38289778     1.13465427    -0.83338051
 H       -2.20378540     1.25235752     0.91104006
 H       -1.17419662    -1.04840530     0.95343560
 H       -1.22956818    -1.07703048    -0.81873955
 H        1.22958064    -1.07702039     0.81876385
 H        1.17418787    -1.04841499    -0.95341065
 H        2.20377725     1.25234639    -0.91105579
 H        2.38290454     1.13466806     0.83336600
 C        4.10261290    -1.06434475     0.89180373
 H        3.67204191    -0.76675200    -1.19050083
 H        5.80425578     0.42644536    -0.68560376
 H        4.93662858     1.55466125     0.36481077
 H        4.60795479     1.53677191    -1.37357221
 H        5.08623047    -1.52061334     0.73724761
 H        3.38152635    -1.87625539     1.02614431
 H        4.14423771    -0.49682465     1.82959355
 H       -5.08622776    -1.52061649    -0.73725819
 H       -3.38152255    -1.87624589    -1.02616504
 H       -4.14424640    -0.49681505    -1.82960206
          10
 Diketene
 C        0.02346915     1.19052522    -0.00000008
 C        1.01989334     0.05727381    -0.00000003
 O        0.01439664    -0.92751309    -0.00000014
 C       -0.98941881     0.03971502    -0.00000001
 O       -2.15931416    -0.13403826     0.00000013
 C        2.32371186    -0.14107367     0.00000013
 H       -0.00540108     1.81829489     0.89342213
 H        2.73916958    -1.14100378     0.00000017
 H        3.00265492     0.70151467     0.00000023
 H       -0.00540112     1.81829468    -0.89342244
          13
 Dimethoxymethane
 C       -1.80633116    -0.57351227     0.30922475
 O       -1.00046173     0.13953695    -0.61106603
 C       -0.00000000     0.90268771     0.00000003
 O        1.00046172     0.13953690     0.61106604
 C        1.80633118    -0.57351223    -0.30922478
 H       -2.54830902    -1.12390679    -0.27366626
 H       -2.32703519     0.11207209     0.99539658
 H       -1.21530984    -1.27942300     0.90500882
 H        0.41547754     1.53134798    -0.80151718
 H       -0.41547756     1.53134792     0.80151727
 H        2.54830873    -1.12390717     0.27366622
 H        2.32703558     0.11207221    -0.99539625
 H        1.21530980    -1.27942259    -0.90500925
          12
 Dimethyl carbonate
 C        2.32744033     0.00328219    -0.00000040
 H        3.09686291     0.77559185     0.00001426
 H        2.41829114    -0.62589666    -0.88930092
 H        2.41828032    -0.62592066     0.88928407
 O        1.08020145     0.70389975     0.00000118
 C        0.00000000    -0.08420650    -0.00000005
 O        0.00000001    -1.28953600    -0.00000006
 O       -1.08020146     0.70389975    -0.00000129
 C       -2.32744033     0.00328219     0.00000060
 H       -3.09686292     0.77559185    -0.00001518
 H       -2.41829148    -0.62589564     0.88930182
 H       -2.41827999    -0.62592168    -0.88928317
          11
 Dimethylchlorosilane
Cl        1.53651852    -0.00000002    -0.10118613
Si       -0.49558662     0.00000000     0.39615217
 C       -1.27480832     1.55775118    -0.28606356
 C       -1.27480841    -1.55775113    -0.28606357
 H       -0.78401190     2.44985371     0.11336457
 H       -1.20390945     1.59010687    -1.37755952
 H       -2.33515720     1.60272730    -0.01239945
 H       -0.78401170    -2.44985368     0.11336416
 H       -2.33515715    -1.60272743    -0.01239898
 H       -1.20391003    -1.59010658    -1.37755957
 H       -0.55171599    -0.00000001     1.87923262
          11
 Dimethyldichlorosilane
Cl        1.67878013    -0.80241887    -0.00000000
Cl       -1.67878014    -0.80241886    -0.00000000
Si        0.00000000     0.42406865     0.00000000
 C        0.00000001     1.43084480     1.56660924
 C        0.00000001     1.43084481    -1.56660923
 H        0.00000014     0.78097722     2.44562804
 H        0.88844694     2.06898275     1.60991333
 H       -0.88844702     2.06898258     1.60991347
 H        0.00000019     0.78097725    -2.44562804
 H       -0.88844705     2.06898255    -1.60991348
 H        0.88844690     2.06898280    -1.60991329
          10
 (Methyldisulfanyl)methane
 C       -1.85340895    -0.85978562     0.45213176
 H       -2.86692587    -0.84440180     0.04042941
 H       -1.88867967    -0.62561884     1.51672456
 H       -1.41735171    -1.84751981     0.29398710
 S       -0.92422332     0.42727744    -0.45617337
 S        0.92422332     0.42727744     0.45617337
 C        1.85340895    -0.85978562    -0.45213176
 H        2.86692587    -0.84440180    -0.04042942
 H        1.88867966    -0.62561884    -1.51672456
 H        1.41735171    -1.84751981    -0.29398709
          17
 Dimethylethanolamine
 C        2.08605675     0.99411326    -0.02077895
 N        1.04416275     0.01471153    -0.28562986
 C        1.44879057    -1.30816857     0.16696809
 C       -0.24173312     0.43073166     0.26068883
 C       -1.42855619    -0.33022832    -0.34266116
 O       -2.66616289     0.14684917     0.15753065
 H        3.01743645     0.68196658    -0.50467565
 H        1.79888263     1.96629266    -0.43395224
 H        2.29569770     1.13029158     1.05830996
 H        2.39807880    -1.58115414    -0.30459956
 H        1.58507421    -1.36543712     1.26488973
 H        0.70922556    -2.05989957    -0.12034897
 H       -0.28380211     0.34471773     1.36428363
 H       -0.37411460     1.49519546     0.02488518
 H       -1.37235200    -0.27179258    -1.44014772
 H       -1.39607353    -1.38921674    -0.06946244
 H       -2.77308466     1.05675361    -0.13528880
          18
 Dimethyl maleate
 C       -0.66325302     1.51777789     0.36043367
 C       -1.63355794     0.47888745    -0.11900433
 O       -1.80352139    -0.49852734     0.77789819
 O       -2.23122939     0.57761732    -1.15981913
 C        0.66371305     1.38583340     0.38885608
 C       -2.67374836    -1.56052761     0.36441281
 C        1.35416765     0.14083484    -0.02749066
 O        2.67633435     0.23489176     0.21361258
 O        0.82985048    -0.82741491    -0.52565466
 C        3.44879444    -0.91050159    -0.16039552
 H       -1.11733326     2.46758697     0.62974059
 H        1.29801860     2.20553072     0.70799712
 H       -2.75877010    -2.22416089     1.22494623
 H       -2.23605876    -2.09014266    -0.48548257
 H       -3.65348225    -1.16985161     0.07909245
 H        4.48149744    -0.66696856     0.08970536
 H        3.34896595    -1.10868622    -1.23080719
 H        3.11870700    -1.79433932     0.39192183
          11
 Dimethylsilane
Si        0.00000000     0.51997564    -0.00000000
 C       -1.56060610    -0.53402171     0.00000000
 C        1.56060610    -0.53402171    -0.00000000
 H       -1.60310652    -1.17769103     0.88470592
 H       -1.60310692    -1.17769046    -0.88470632
 H       -2.45790602     0.09281628     0.00000041
 H        1.60310687    -1.17769056    -0.88470625
 H        1.60310657    -1.17769094     0.88470599
 H        2.45790601     0.09281628     0.00000028
 H        0.00000001     1.40388817     1.19931121
 H       -0.00000001     1.40388819    -1.19931120
          13
 Dimethyl sulfate
 S        0.00000000     0.22113066     0.00000001
 O        1.15076053    -0.87049712     0.00001321
 O       -1.15076054    -0.87049712    -0.00001344
 O        0.00001539     0.94723380    -1.23720390
 O       -0.00001539     0.94723356     1.23720404
 C        2.49243155    -0.33877886     0.00000181
 C       -2.49243155    -0.33877886    -0.00000176
 H        3.14361347    -1.21220681     0.00000987
 H        2.66125027     0.26029649     0.89853731
 H        2.66124298     0.26027536    -0.89854902
 H       -3.14361348    -1.21220681    -0.00000216
 H       -2.66124061     0.26028137     0.89854549
 H       -2.66125264     0.26029048    -0.89854084
          12
 Dimethyl sulfite
 S        0.01919724     0.54108193    -0.48298130
 O        0.90588904    -0.82667598    -0.15319928
 O       -1.38683342    -0.25099568    -0.55186159
 O        0.06994535     1.36009999     0.72018104
 C        2.25080090    -0.58915421     0.27070542
 C       -1.89585643    -0.84215743     0.66153448
 H        2.66927194    -1.56930140     0.50737673
 H        2.84668815    -0.12859035    -0.52753499
 H        2.27455518     0.04823069     1.15921865
 H       -2.96396534    -0.98561682     0.49435997
 H       -1.40556358    -1.80113843     0.84232813
 H       -1.73341684    -0.16871090     1.50625965
          21
 1‐(propylsulfanyl)propane
 S       -0.00000000     0.74213122    -0.00000006
 C        1.39992252    -0.43373735     0.00000007
 C       -1.39992252    -0.43373736    -0.00000023
 C        2.73318779     0.31848097    -0.00000017
 C       -2.73318779     0.31848097     0.00000037
 C        3.93370024    -0.63457805     0.00000017
 C       -3.93370024    -0.63457805    -0.00000008
 H        1.32430245    -1.07453631    -0.88593834
 H        1.32430255    -1.07453598     0.88593871
 H       -1.32430230    -1.07453650     0.88593803
 H       -1.32430270    -1.07453580    -0.88593902
 H        2.77851782     0.97305418     0.87829489
 H        2.77851784     0.97305356    -0.87829569
 H       -2.77851794     0.97305440    -0.87829451
 H       -2.77851772     0.97305334     0.87829606
 H        3.92813294    -1.28109080     0.88447687
 H        4.87617667    -0.07831131    -0.00000010
 H        3.92813286    -1.28109153    -0.88447600
 H       -3.92813306    -1.28109055    -0.88447697
 H       -4.87617667    -0.07831130     0.00000047
 H       -3.92813276    -1.28109177     0.88447591
          33
  1‐(Pentyloxy)pentane
 C       -4.93460124    -0.58130986    -0.00000201
 C       -3.71734238     0.35093974     0.00000126
 C       -2.38148786    -0.39919062    -0.00000131
 C       -1.17917635     0.53638076     0.00000022
 O        0.00000002    -0.23583109    -0.00000024
 C        1.17917635     0.53638082    -0.00000087
 C        2.38148786    -0.39919056     0.00000100
 C        3.71734240     0.35093976    -0.00000110
 C        4.93460122    -0.58130988     0.00000212
 C       -6.26826674     0.17174251     0.00000161
 H       -4.88447756    -1.24012770     0.87696757
 H       -4.88447826    -1.24012057    -0.87697698
 H       -3.76862643     1.01087034    -0.87759642
 H       -3.76862639     1.01086422     0.87760354
 H       -2.31533189    -1.05219268     0.87901843
 H       -2.31533292    -1.05218858    -0.87902419
 H       -1.20638287     1.19538479    -0.88649906
 H       -1.20638343     1.19538273     0.88650103
 H        1.20638347     1.19538256    -0.88650185
 H        1.20638282     1.19538511     0.88649823
 H        2.31533261    -1.05218854     0.87902384
 H        2.31533216    -1.05219261    -0.87901878
 H        3.76862660     1.01086450    -0.87760317
 H        3.76862629     1.01087010     0.87759678
 C        6.26826672     0.17174248    -0.00000071
 H        4.88447779    -1.24012730    -0.87696778
 H        4.88447793    -1.24012100     0.87697677
 H        7.11783151    -0.51856763     0.00000193
 H        6.36064372     0.81333530     0.88365000
 H        6.36064375     0.81332859    -0.88365628
 H       -7.11783152    -0.51856760    -0.00000115
 H       -6.36064400     0.81333581    -0.88364872
 H       -6.36064351     0.81332814     0.88365755
          23
  Phenoxybenzene
 C        2.25965950     1.05649555     0.66303083
 H        2.07958708     1.96172288     1.23203588
 C        3.51985633     0.46850019     0.60707833
 H        4.34415395     0.92185870     1.14848883
 C        3.72355432    -0.69568204    -0.13221033
 H        4.70573494    -1.15435657    -0.17103234
 C        2.65540363    -1.26410658    -0.82400258
 H        2.80491644    -2.16591298    -1.40947870
 C        1.39049211    -0.68206179    -0.78316030
 H        0.56157031    -1.11751521    -1.32882388
 C        1.19724575     0.47845680    -0.03144753
 O        0.00000083     1.15374815     0.00000624
 C       -1.19724531     0.47845839     0.03145350
 C       -1.39049896    -0.68205441     0.78317333
 H       -0.56158203    -1.11750389     1.32884755
 C       -2.65541098    -1.26409852     0.82400836
 H       -2.80492961    -2.16590050     1.40948979
 C       -3.72355503    -0.69567867     0.13220188
 H       -4.70573615    -1.15435265     0.17101811
 C       -3.51984998     0.46849801    -0.60709347
 H       -4.34414247     0.92185269    -1.14851496
 C       -2.25965234     1.05649250    -0.66303877
 H       -2.07957429     1.96171547    -1.23204899
          24
 Diphenylmethanone
 O        0.00000008    -2.27322729     0.00000042
 C       -1.30280440    -0.30976260     0.02111191
 C        1.30280441    -0.30976249    -0.02111153
 C        0.00000004    -1.05443500     0.00000033
 C       -1.45466936     0.95083219     0.61227884
 C        2.42950019    -0.95464665     0.50802722
 C       -2.42949980    -0.95464652    -0.50802788
 C        1.45466897     0.95083261    -0.61227788
 C       -2.70755303     1.55804764     0.66207556
 C        3.67427692    -0.33940099     0.47624595
 C       -3.67427657    -0.33940089    -0.47624717
 C        2.70755258     1.55804813    -0.66207510
 C       -3.81572164     0.91964504     0.10996413
 C        3.81572159     0.91964524    -0.10996479
 H       -0.59907940     1.44592673     1.05726149
 H        2.30189138    -1.94218012     0.93688790
 H       -2.30189070    -1.94217978    -0.93688899
 H        0.59907872     1.44592737    -1.05725973
 H       -2.81748395     2.52897677     1.13438978
 H        4.53768507    -0.84109654     0.90146264
 H       -4.53768441    -0.84109621    -0.90146473
 H        2.81748316     2.52897752    -1.13438887
 H       -4.78957444     1.39815267     0.14120246
 H        4.78957437     1.39815289    -0.14120357
          22
   Dipropylamine
 C        1.22126501     0.38313371    -0.01138244
 C        2.46584846    -0.50493679     0.01768423
 C        3.76957040     0.29780273    -0.00430874
 N        0.00000011    -0.41000787     0.04875519
 C       -1.22126505     0.38313224    -0.01140348
 C       -2.46584905    -0.50493601     0.01772053
 C       -3.76957062     0.29780263    -0.00432428
 H        1.23080686     1.05275379     0.86015329
 H        1.26077754     1.04189609    -0.90235146
 H        2.42266155    -1.13825626     0.91118026
 H        2.44092976    -1.18590487    -0.84470443
 H        3.83997243     0.96243779     0.86401412
 H        4.64257415    -0.36183987     0.01123951
 H        3.83923350     0.92057864    -0.90318674
 H        0.00000723    -1.07773255    -0.71753716
 H       -1.23079504     1.05279131     0.86010162
 H       -1.26078654     1.04185527    -0.90240100
 H       -2.44093084    -1.18596119    -0.84462291
 H       -2.42266168    -1.13819684     0.91125808
 H       -3.83996347     0.96250703     0.86394612
 H       -3.83924184     0.92050737    -0.90325103
 H       -4.64257494    -0.36183778     0.01128544
          21
   1-Propoxypropane
 C       -2.38164572     0.51766093    -0.00000041
 C       -1.17892633    -0.41740627     0.00000018
 O        0.00000001     0.35419219     0.00000012
 C        1.17892633    -0.41740628    -0.00000011
 C        2.38164571     0.51766092     0.00000034
 C       -3.71125185    -0.24150320     0.00000012
 H       -2.31511216     1.16958246     0.87866796
 H       -2.31511219     1.16958131    -0.87866964
 H       -1.20743599    -1.07655592    -0.88654714
 H       -1.20743631    -1.07655526     0.88654799
 H        1.20743619    -1.07655525    -0.88654794
 H        1.20743611    -1.07655597     0.88654718
 C        3.71125185    -0.24150319    -0.00000023
 H        2.31511208     1.16958239    -0.87866807
 H        2.31511224     1.16958137     0.87866952
 H       -4.55935744     0.44944297    -0.00000052
 H       -3.80550774    -0.88215595    -0.88401896
 H       -3.80550786    -0.88215447     0.88402025
 H        4.55935744     0.44944299     0.00000020
 H        3.80550784    -0.88215580     0.88401894
 H        3.80550777    -0.88215460    -0.88402027
          39
    Dodecanol 
 O        7.44373760    -0.42445939     0.00000287
 C       -0.06238198    -0.37970255    -0.00000173
 C       -1.34496053     0.46024539    -0.00000081
 C        1.21964585     0.46107987    -0.00000178
 C       -2.62688410    -0.38069076    -0.00000139
 C        2.50152281    -0.37960266    -0.00000096
 C       -3.90963912     0.45897060     0.00000106
 C        3.78330237     0.46177852    -0.00000144
 C       -5.19134735    -0.38182422    -0.00000055
 C        5.06054872    -0.38414870     0.00000090
 C       -6.47454074     0.45711313     0.00000281
 C        6.33081641     0.45643353    -0.00000001
 C       -7.74983480    -0.39145388     0.00000055
 H       -0.06203637    -1.04188063     0.87727117
 H       -0.06203696    -1.04187987    -0.87727520
 H       -1.34523820     1.12245171    -0.87731839
 H       -1.34523788     1.12245004     0.87731803
 H        1.21950878     1.12321892     0.87738477
 H        1.21950925     1.12321813    -0.87738891
 H       -2.62650953    -1.04290186    -0.87728042
 H       -2.62650830    -1.04290497     0.87727529
 H        2.50272940    -1.04141146    -0.87726871
 H        2.50272912    -1.04141000     0.87726789
 H       -3.90998826     1.12121021    -0.87731995
 H       -3.90998762     1.12120593     0.87732530
 H        3.78108158     1.12350708    -0.87768724
 H        3.78108035     1.12350993     0.87768219
 H       -5.19190634    -1.04429255    -0.87726569
 H       -5.19190518    -1.04429775     0.87726067
 H        5.07930792    -1.04054995    -0.87893561
 H        5.07930692    -1.04054646     0.87894004
 H       -6.47416846     1.11830363     0.87694950
 H       -6.47416926     1.11830947    -0.87693948
 H        6.34226888     1.11214059     0.88697929
 H        6.34227030     1.11213659    -0.88698224
 H       -8.64818598     0.23423445     0.00000317
 H       -7.79463021    -1.03829598    -0.88352871
 H       -7.79462930    -1.03830208     0.88352539
 H        8.24639804     0.10355900     0.00000246
          39
 Dodecane-1-thiol
 C        5.83255099    -0.42089696     0.00000048
 C        4.56611906     0.44269539    -0.00000092
 C        3.26887659    -0.37434395     0.00000178
 C        2.00192404     0.48892612     0.00000098
 C        0.70518086    -0.32893548     0.00000181
 C       -0.56188624     0.53421020     0.00000165
 C       -1.85779273    -0.28489132     0.00000119
 C       -3.12421839     0.57964379     0.00000103
 C       -4.41683601    -0.24708908     0.00000001
 C       -5.66882300     0.63214887    -0.00000038
 S       -7.16934422    -0.43317562    -0.00000155
 H       -0.55056390     1.19602615     0.87746740
 H       -0.55056349     1.19602636    -0.87746395
 H        0.69325288    -0.99088228    -0.87733812
 H        0.69325329    -0.99088137     0.87734244
 H       -1.87034011    -0.94626977     0.87747535
 H       -1.87033965    -0.94626939    -0.87747326
 H        2.01362618     1.15094269    -0.87736659
 H        2.01362630     1.15094452     0.87736716
 H       -3.11387554     1.24012023    -0.87810612
 H       -3.11387638     1.24011941     0.87810879
 H        3.25683275    -1.03640563    -0.87730617
 H        3.25683407    -1.03640206     0.87731245
 H       -4.43432089    -0.90366508    -0.87904132
 H       -4.43432187    -0.90366572     0.87904084
 H        4.57819465     1.10477981     0.87735434
 H        4.57819362     1.10477548    -0.87735946
 H       -5.68786809     1.27044320    -0.88751401
 H       -5.68786906     1.27044264     0.88751363
 C        7.13061413     0.39477324    -0.00000277
 H        5.82112995    -1.08324353    -0.87728699
 H        5.82113129    -1.08323871     0.87729161
 H       -8.08014277     0.55738982    -0.00000220
 C        8.39024658    -0.47683872    -0.00000110
 H        7.14229293     1.05589562     0.87692486
 H        7.14229172     1.05589051    -0.87693428
 H        9.29978771     0.13244672    -0.00000365
 H        8.42328697    -1.12432394    -0.88356447
 H        8.42328833    -1.12431857     0.88356616
          36
 Dodecanenitrile
 N        7.48037230     0.68593438    -0.00000065
 C       -1.11189805     0.39800302     0.00000062
 C        0.14001380    -0.48701756     0.00000006
 C       -2.42203436    -0.39816774     0.00000009
 C        1.44935258     0.31055607     0.00000077
 C       -3.67433752     0.48627502    -0.00000001
 C        2.70030655    -0.57588385    -0.00000005
 C       -4.98450859    -0.30937041     0.00000005
 C        4.00405036     0.22872208     0.00000038
 C       -6.23737464     0.57424599    -0.00000052
 C        5.24836938    -0.68291551    -0.00000010
 C       -7.54153480    -0.22917062    -0.00000032
 C        6.50102863     0.07183552    -0.00000034
 H       -1.08880673     1.05950704     0.87737337
 H       -1.08880668     1.05950814    -0.87737131
 H        0.11794023    -1.14836649    -0.87752804
 H        0.11794008    -1.14836786     0.87752713
 H       -2.44448443    -1.05981946     0.87738152
 H       -2.44448402    -1.05981902    -0.87738167
 H        1.47325898     0.97135278     0.87751932
 H        1.47325894     0.97135434    -0.87751661
 H       -3.65149231     1.14799066    -0.87734807
 H       -3.65149236     1.14799085     0.87734790
 H        2.67968746    -1.23636258    -0.87812481
 H        2.67968767    -1.23636392     0.87812370
 H       -5.00801767    -0.97131103    -0.87733317
 H       -5.00801798    -0.97131036     0.87733376
 H        4.04185221     0.88354102    -0.87807542
 H        4.04185222     0.88354010     0.87807687
 H       -6.21376026     1.23501023    -0.87692484
 H       -6.21376050     1.23501103     0.87692321
 H        5.23923267    -1.33803119    -0.87943591
 H        5.23923313    -1.33803150     0.87943547
 H       -8.41719856     0.42778152    -0.00000084
 H       -7.60895646    -0.87392581    -0.88357951
 H       -7.60895678    -0.87392485     0.88357953
           9
 (1E)-1,3-dichloropropene
Cl        2.55375899     0.40069047     0.06084687
Cl       -2.65368532     0.25416446    -0.02045001
 C        1.27831932    -0.89931142    -0.06742423
 C       -0.04337440    -0.31965357    -0.43594163
 C       -1.08812883    -0.38136623     0.38319320
 H        1.65101173    -1.58592478    -0.82913641
 H        1.25544739    -1.40478523     0.89797923
 H       -0.12861554     0.15692185    -1.40737231
 H       -1.05878789    -0.83304961     1.36774101
           9
 (1E)-1-fluoropropene
 F       -1.72233922     0.08493479    -0.00000000
 C        2.00336680    -0.10082542    -0.00000000
 C        0.59267464     0.40811487     0.00000000
 C       -0.46878042    -0.38475784     0.00000000
 H        2.55401712     0.25192178     0.88037893
 H        2.55401708     0.25192166    -0.88037900
 H        2.03595729    -1.19459051     0.00000007
 H        0.43069378     1.48335305    -0.00000000
 H       -0.43602364    -1.47129622     0.00000000
          10
 Epichlorohydrin
 C       -0.41613224    -1.06243785     0.08283642
 H       -0.70128952    -1.63927455     0.96532966
 C        1.03956653    -0.66810545     0.16958473
 O        1.53958286     0.27718551    -0.75838698
 C        1.53774843     0.63145974     0.62959490
 H       -0.58976124    -1.66963932    -0.80794846
 H        1.68029621    -1.54297019     0.31647481
 H        0.83071421     1.40927039     0.90593736
 H        2.51963054     0.68843984     1.09744140
Cl       -1.55362711     0.32975590    -0.02718112
           9
 Ethanethiol
 C        1.73925103     0.36397675    -0.03439874
 C        0.59693211    -0.64411450     0.05705218
 S       -1.07859361     0.10076269    -0.04259622
 H        2.70543457    -0.15363967    -0.01294169
 H        1.71584166     1.06440761     0.80645698
 H        1.67747398     0.94548225    -0.95804476
 H        0.62325635    -1.34073157    -0.78607030
 H        0.66234087    -1.24122750     0.97007060
 H       -0.98379115     0.86468202     1.06210838
          19
 Ethyl 3-oxobutanoate
 C       -3.67558447     0.71452935    -0.20330501
 C       -2.54175729    -0.28663772    -0.31583274
 O       -1.37593634     0.30710159     0.29584706
 C       -0.26316890    -0.43898651     0.28497584
 O       -0.19627569    -1.54608798    -0.19230615
 C        0.89444523     0.29403071     0.94739316
 C        2.10589743     0.40392663     0.00198990
 O        2.39301130     1.46377348    -0.49677302
 C        2.88809613    -0.86826659    -0.23764914
 H       -4.58033255     0.30081208    -0.65855219
 H       -3.89086705     0.94526045     0.84378745
 H       -3.42540850     1.64658133    -0.71753188
 H       -2.76785406    -1.22648520     0.19757805
 H       -2.30617496    -0.52820090    -1.35689458
 H        0.58861060     1.29585556     1.24554337
 H        1.17717741    -0.28930265     1.83111242
 H        3.38417614    -1.16974582     0.69327288
 H        2.20496220    -1.67736155    -0.51210968
 H        3.63876233    -0.70499165    -1.01169981
          20
 Ethyl 4-chlorobutanoate
Cl       -4.05636463     0.09973829     0.00006404
 O        2.37174325    -0.42870516    -0.00001911
 O        1.19487988     1.49183464    -0.00004942
 C       -1.29679702     0.14585867     0.00002454
 C        0.02330554    -0.63067675    -0.00010113
 C       -2.48695943    -0.80313289    -0.00008382
 C        1.23321387     0.28740624    -0.00005176
 C        3.59619050     0.33245645     0.00000869
 C        4.74918782    -0.65364810     0.00011563
 H       -1.34239866     0.79934530    -0.87555672
 H       -1.34237472     0.79910953     0.87578384
 H        0.10217145    -1.28953844    -0.87380739
 H        0.10223363    -1.28973616     0.87344832
 H       -2.50376322    -1.43851901    -0.88780831
 H       -2.50373493    -1.43876048     0.88746827
 H        3.60977312     0.98038205    -0.88226237
 H        3.60968067     0.98046774     0.88221749
 H        5.70000081    -0.11235422     0.00013510
 H        4.71650301    -1.29303056    -0.88661172
 H        4.71641484    -1.29293959     0.88690531
          14
   Ethyl acetate
 C       -2.62038031     0.35638121    -0.00000028
 H       -3.48597426    -0.31293542    -0.00000015
 H       -2.67783968     0.99434065    -0.88657770
 H       -2.67784005     0.99434147     0.88657652
 C       -1.33944450    -0.45723718     0.00000033
 H       -1.26298327    -1.10151431     0.88192666
 H       -1.26298290    -1.10151506    -0.88192541
 O       -0.23587918     0.46764601     0.00000018
 C        0.99395525    -0.08436787    -0.00000004
 C        2.06140549     0.98606529    -0.00000004
 H        1.95156726     1.62538248     0.88070358
 H        1.95156540     1.62538453    -0.88070193
 H        3.04496400     0.51776103    -0.00000153
 O        1.19291471    -1.27269722    -0.00000016
          15
  Ethyl acrylate
 C        1.70494484    -0.30255996    -0.00000059
 O        0.39847904     0.29949394    -0.00000037
 C       -0.64145418    -0.55713790     0.00000003
 C       -1.95700993     0.12885728     0.00000029
 C       -2.12561312     1.44985057    -0.00000012
 O       -0.51845404    -1.75991650     0.00000019
 C        2.72727745     0.81872072     0.00000058
 H        1.80009028    -0.94441997     0.88194757
 H        1.80009067    -0.94441843    -0.88194986
 H       -2.79649782    -0.55873189     0.00000081
 H       -3.11609525     1.89278650     0.00000008
 H       -1.27786174     2.12549111    -0.00000066
 H        3.73798069     0.39963574     0.00000038
 H        2.61571180     1.44904872    -0.88690530
 H        2.61571148     1.44904710     0.88690758
          10
 Ethylamine
 C        1.27097484     0.25623012    -0.01722771
 H        2.15595548    -0.38696958     0.01566212
 H        1.32810966     0.94343273     0.83542649
 H        1.30316624     0.85453175    -0.93230869
 C       -0.01102490    -0.57188765     0.03482509
 H       -0.03435215    -1.26150045    -0.81797448
 H       -0.00030108    -1.19978335     0.94337281
 N       -1.18660380     0.29937453    -0.06835782
 H       -2.03550724    -0.25751034    -0.04936796
 H       -1.23200224     0.90666795     0.74544429
          21
  Ethyl benzoate
 C       -3.88714851    -1.16223699    -0.00000073
 H       -4.94886981    -0.89784801    -0.00000080
 H       -3.68328939    -1.76898019     0.88693935
 H       -3.68328900    -1.76897909    -0.88694146
 C       -3.04266644     0.09841629     0.00000022
 H       -3.23125536     0.71911220    -0.88194982
 H       -3.23125574     0.71911111     0.88195095
 O       -1.66128125    -0.30331361     0.00000027
 C       -0.75857182     0.69687962     0.00000022
 O       -1.06604856     1.86643550     0.00000018
 C        0.64549798     0.19546169     0.00000014
 C        1.67540436     1.14226426    -0.00000026
 H        1.40911010     2.19304389    -0.00000044
 C        3.00276635     0.72967488    -0.00000044
 H        3.79923930     1.46676427    -0.00000078
 C        3.30897013    -0.63141879    -0.00000020
 H        4.34548286    -0.95413024    -0.00000035
 C        2.28535944    -1.57840359     0.00000023
 H        2.52410261    -2.63708610     0.00000043
 C        0.95545311    -1.16881247     0.00000039
 H        0.15390026    -1.89711211     0.00000069
          20
 Ethyl butanoate
 C       -2.48615345     0.25904087    -0.00007611
 C       -1.18835312    -0.54975131     0.00006161
 C        0.05500257     0.31857129     0.00002733
 O        1.16938618    -0.43976139     0.00002503
 C        2.41842325     0.27601136     0.00001127
 C        3.53597047    -0.75065659    -0.00005249
 O        0.06906752     1.52433513     0.00001014
 C       -3.73043845    -0.63300907    -0.00000632
 H       -2.49504482     0.92036190     0.87298446
 H       -2.49499408     0.92014973    -0.87329870
 H       -1.13390727    -1.21377139    -0.87215103
 H       -1.13398208    -1.21357729     0.87242838
 H        2.45724058     0.92376521     0.88194143
 H        2.45718964     0.92382140    -0.88187920
 H        4.50613445    -0.24464629    -0.00006063
 H        3.47985185    -1.38883161     0.88645967
 H        3.47980522    -1.38877073    -0.88660553
 H       -4.64548191    -0.03292926    -0.00011090
 H       -3.75766641    -1.28091102    -0.88360227
 H       -3.75772384    -1.28069068     0.88374939
          10
 1,3-Dioxolan-2-one
 O       -0.00476872     1.11258767     0.07420732
 C       -1.37680772     0.76151422    -0.10557611
 H       -1.68937743     1.04616162    -1.11605127
 H       -1.98089252     1.30240458     0.62541183
 C       -1.37680802    -0.76151403     0.10557528
 H       -1.98089157    -1.30240383    -0.62541414
 H       -1.68937964    -1.04616202     1.11604966
 O       -0.00476874    -1.11258781    -0.07420591
 C        0.77122284    -0.00000002     0.00000004
 O        1.95932851    -0.00000000    -0.00000057
          19
 2-Propoxyethanol
 O        0.03464677    -0.34822073    -0.00001013
 O       -3.49672973     0.28070827     0.00001559
 C        1.21805845     0.41872268    -0.00001060
 C        2.41592379    -0.52204198     0.00000693
 C       -1.13769472     0.42906682    -0.00000851
 C        3.74848316     0.23200063     0.00000937
 C       -2.32732480    -0.51942145    -0.00000352
 H       -4.25993230    -0.30189047     0.00000185
 H        1.24777711     1.07682587    -0.88666420
 H        1.24776599     1.07684319     0.88663048
 H        2.34678074    -1.17349401     0.87883605
 H        2.34679379    -1.17351164    -0.87881014
 H       -1.18672711     1.08087958     0.88797659
 H       -1.18673121     1.08087810    -0.88799442
 H        3.84519022     0.87217689     0.88404000
 H        4.59364212    -0.46246846     0.00002549
 H        3.84520609     0.87215518    -0.88403521
 H       -2.26919510    -1.16664425     0.88833245
 H       -2.26921516    -1.16663102    -0.88835032
          11
 Ethyl formate
 C        0.84229778    -0.49981308    -0.00000047
 C        2.29039044    -0.04874240     0.00000039
 O        0.01563793     0.68497188    -0.00000023
 C       -1.30452720     0.47497547     0.00000009
 O       -1.85031743    -0.59409603     0.00000021
 H       -1.81875074     1.44982705     0.00000025
 H        0.59705277    -1.09870276     0.88279085
 H        0.59705355    -1.09870182    -0.88279266
 H        2.95007269    -0.92159471     0.00000008
 H        2.51231077     0.55150664     0.88679849
 H        2.51231148     0.55150781    -0.88679675
          18
   Ethyl lactate
 C        3.17205163    -0.64953770     0.14515072
 C        2.09330975     0.41480345     0.08361187
 O        0.82368280    -0.25420736    -0.06705334
 C       -0.26349237     0.53956383    -0.14451883
 C       -1.53814473    -0.28377427    -0.35794437
 O       -1.39003476    -1.64405484    -0.01580216
 O       -0.22082253     1.74176131    -0.09868340
 C       -2.70343139     0.30254394     0.43352390
 H        4.15159368    -0.17637806     0.26147343
 H        3.01160252    -1.32084125     0.99357615
 H        3.18605615    -1.24674393    -0.77113661
 H        2.23181472     1.09550085    -0.76210714
 H        2.06045696     1.02198209     0.99334148
 H       -1.75830367    -0.17691758    -1.43668777
 H       -2.51536085     0.20786171     1.50672374
 H       -2.83329662     1.35780328     0.18714966
 H       -3.61916653    -0.24293564     0.19342715
 H       -0.47506381    -1.88858345    -0.18760015
          13
 Ethylmethylamine
 C       -1.90732868    -0.14705415    -0.01141717
 H       -2.70399345     0.60206811     0.02620782
 H       -2.02390666    -0.73759178    -0.92471892
 H       -2.04430650    -0.81898707     0.84430510
 C       -0.53293645     0.51614891     0.02739843
 H       -0.44749540     1.14292310     0.93713479
 H       -0.42942311     1.20234521    -0.82414933
 N        0.53137493    -0.47479433    -0.07214863
 C        1.86530177     0.10141994     0.00529342
 H        2.03872535     0.73968627    -0.86927006
 H        2.04237180     0.72058877     0.90453245
 H        2.61473155    -0.69585762    -0.01243949
 H        0.41618201    -1.16056112     0.66753798
          12
 (Methylsulfanyl)ethane
 C       -0.84500003     0.67144850    -0.00000007
 C       -2.20829520    -0.01903121     0.00000006
 H       -3.00952094     0.72683845    -0.00000001
 H       -2.33141528    -0.64980252     0.88540562
 H       -2.33141535    -0.64980274    -0.88540533
 S        0.49315873    -0.57528446    -0.00000002
 C        1.94051734     0.52487169     0.00000005
 H        2.82665695    -0.11323453     0.00000023
 H        1.95845985     1.15392146     0.89409707
 H        1.95846009     1.15392129    -0.89409708
 H       -0.73322064     1.30529304     0.88595822
 H       -0.73322074     1.30529290    -0.88595847
          17
 Ethyl propanoate
 C       -3.00179259    -0.21272596     0.00002874
 H       -3.78240497    -0.97875147     0.00000983
 H       -3.13761163     0.42043683     0.88051386
 H       -3.13764013     0.42051099    -0.88039841
 C       -1.61820229    -0.85908887    -0.00002157
 H       -1.47774167    -1.50890312    -0.87213759
 H       -1.47770535    -1.50896855     0.87203927
 C       -0.49458764     0.16022978    -0.00001001
 O       -0.63495222     1.35771337    -0.00000257
 O        0.70667364    -0.45056949    -0.00001149
 C        1.85490658     0.41786315    -0.00000774
 H        1.81101684     1.06526122     0.88192929
 H        1.81104206     1.06523484    -0.88196571
 C        3.09364985    -0.45872008     0.00002250
 H        3.99173517     0.16633599     0.00002401
 H        3.11892788    -1.09878818     0.88658041
 H        3.11895116    -1.09881733    -0.88651371
          13
 Ethoxyethene
 C       -2.33449072     0.34585404     0.00000003
 H       -3.24469504    -0.26115581    -0.00000000
 H       -2.34247786     0.98611406    -0.88645978
 H       -2.34247784     0.98611396     0.88645991
 C       -1.10786718    -0.54923513    -0.00000004
 H       -1.09968333    -1.19824176     0.88818975
 H       -1.09968336    -1.19824167    -0.88818988
 O        0.04697612     0.28249428    -0.00000002
 C        1.23887673    -0.36110299     0.00000003
 H        1.17965708    -1.44977751     0.00000010
 C        2.40620708     0.27716038    -0.00000000
 H        3.32943014    -0.28641371     0.00000005
 H        2.46057814     1.35933382    -0.00000008
           8
    Fluoroethane
 C        1.29458160    -0.25030365     0.00000000
 H        2.16962329     0.40782198    -0.00000004
 H        1.34125624    -0.88809476     0.88743517
 H        1.34125620    -0.88809480    -0.88743514
 C        0.01948822     0.57288949     0.00000000
 H       -0.03659830     1.21485289    -0.88894775
 H       -0.03659830     1.21485289     0.88894775
 F       -1.08352261    -0.26005761    -0.00000000
           5
   Fluoromethane
 C       -0.73394412    -0.00000033    -0.00000003
 H       -1.10456846    -0.72562008    -0.73367163
 H       -1.10456889    -0.27258043     0.99523327
 H       -1.10458862     0.99819214    -0.26155861
 F        0.63936973     0.00000065    -0.00000014
           6
       Formamide
 O        1.13428545    -0.20713987     0.00000000
 C        0.09137467     0.40373691    -0.00000002
 H        0.03419622     1.51200043    -0.00000000
 N       -1.14547292    -0.16268038     0.00000005
 H       -1.22739442    -1.16689180    -0.00000024
 H       -1.98109921     0.39545814    -0.00000023
           9
  Furan-2,5-dione
 O       -0.00000000    -0.92507026    -0.00000001
 O        2.23533514    -0.55895975     0.00000001
 O       -2.23533514    -0.55895975     0.00000001
 C        0.66642090     1.30034191     0.00000000
 C       -0.66642091     1.30034191    -0.00000001
 C        1.12908236    -0.11748539    -0.00000000
 C       -1.12908236    -0.11748540    -0.00000000
 H        1.36146755     2.12777995     0.00000001
 H       -1.36146755     2.12777995    -0.00000000
          11
 Furfural
 C       -1.90214018     0.50310053     0.00000000
 O       -0.68936539     1.08757373     0.00000000
 C        0.23970187     0.08261736    -0.00000000
 C       -0.39387228    -1.13342535    -0.00000000
 C       -1.78852607    -0.85918077     0.00000000
 C        1.64214244     0.46761669    -0.00000000
 H        1.80758334     1.56657469    -0.00000001
 H        0.09814101    -2.09338386    -0.00000000
 H       -2.60038222    -1.56967492     0.00000000
 H       -2.74833999     1.17216969     0.00000001
 O        2.55885307    -0.32465539     0.00000000
          19
   Glutamic acid
 N        2.18797171     1.73265391     0.22762555
 C        1.29239033     0.58616661     0.47286757
 C        1.97533552    -0.69058648    -0.07471214
 O        3.28766593    -0.54660888    -0.27505670
 C       -0.13707061     0.77659627    -0.06169104
 C       -1.14719855    -0.25025316     0.45460961
 C       -2.54331219     0.02613985    -0.05370616
 O       -3.43370485    -0.86079478     0.44398076
 O       -2.85957289     0.91207107    -0.80756418
 O        1.39449253    -1.72572675    -0.27602256
 H        3.47065527     0.39850707    -0.07362574
 H        1.98425779     2.15261875    -0.67545885
 H        2.05622378     2.45607765     0.92528958
 H        1.25246560     0.44316450     1.56138484
 H       -0.47278081     1.78122979     0.21837427
 H       -0.12419807     0.75313167    -1.15735003
 H       -0.85428180    -1.26096074     0.15809233
 H       -1.18394473    -0.25900179     1.55151189
 H       -4.29311429    -0.62408611     0.06570481
           8
  Glycoladehyde
 C        0.55321307     0.54975502    -0.00000009
 C       -0.66977458    -0.35395843    -0.00000012
 O       -1.80043849     0.05149465     0.00000011
 H       -0.41706281    -1.43815048    -0.00000041
 O        1.69580543    -0.27666430     0.00000009
 H        0.49295513     1.20121426     0.88676526
 H        0.49295529     1.20121403    -0.88676562
 H        2.47961732     0.27800434     0.00000014
           8
       Halothane
Br        1.58972130    -0.25409852     0.00429707
Cl       -0.48822308     2.03782383     0.01076073
 F       -1.04931566    -1.80227607    -0.48538898
 F       -2.45590652    -0.16319848    -0.44123037
 F       -1.28490467    -0.62710350     1.31743130
 C       -1.26060139    -0.57321450    -0.00868908
 C       -0.17190875     0.37952238    -0.53355309
 H       -0.18921738     0.36892945    -1.62061431
          24
     Heptan-1-ol
 O       -4.26856624    -0.30866205    -0.00000006
 C        0.67179852    -0.44108066     0.00000004
 C       -0.57879407     0.44589068     0.00000003
 C        1.98296157     0.35265306     0.00000001
 C       -1.88555155    -0.35369850    -0.00000009
 C        3.23409974    -0.53331331     0.00000011
 C       -3.12488359     0.53186205     0.00000007
 C        4.53994245     0.26736841    -0.00000012
 H        0.64658469    -1.10240663     0.87729393
 H        0.64658469    -1.10240666    -0.87729384
 H       -0.55261617     1.10707836    -0.87769581
 H       -0.55261626     1.10707824     0.87769596
 H        2.00807844     1.01453283     0.87737775
 H        2.00807848     1.01453268    -0.87737783
 H       -1.92792174    -1.00902859    -0.87892544
 H       -1.92792172    -1.00902888     0.87892505
 H        3.20898824    -1.19397549    -0.87692094
 H        3.20898833    -1.19397516     0.87692142
 H       -3.11273029     1.18751160    -0.88699589
 H       -3.11273027     1.18751129     0.88699627
 H        5.41421970    -0.39148289     0.00000001
 H        4.60904440     0.91200865    -0.88358023
 H        4.60904446     0.91200908     0.88357968
 H       -5.05186816     0.24766835     0.00000005
          22
    Heptan-4-one
 C       -3.84236097     0.55276356    -0.01009794
 C       -2.56159629    -0.28554171     0.02767490
 C       -1.29521466     0.57019562    -0.02084955
 C        0.00000000    -0.23535560    -0.00000027
 O        0.00000001    -1.44549222    -0.00000001
 C        1.29521465     0.57019564     0.02084862
 C        2.56159631    -0.28554171    -0.02767474
 C        3.84236096     0.55276356     0.01009891
 H       -4.73211238    -0.08351673     0.02587570
 H       -3.90030522     1.15288769    -0.92551118
 H       -3.89380949     1.24352226     0.83942909
 H       -2.54579314    -0.99104755    -0.80973390
 H       -2.54058583    -0.90225310     0.93283065
 H       -1.26947503     1.28286366     0.81631164
 H       -1.28399691     1.19821427    -0.92415126
 H        1.28399667     1.19821516     0.92414972
 H        1.26947520     1.28286288    -0.81631327
 H        2.54058653    -0.90225325    -0.93283040
 H        2.54579251    -0.99104742     0.80973416
 H        3.89381016     1.24352206    -0.83942825
 H        4.73211240    -0.08351673    -0.02587386
 H        3.90030446     1.15288792     0.92551205
          24
 Heptane-1-thiol
 C       -5.15782859    -0.18105284    -0.00000067
 C       -3.82737026     0.57795502    -0.00000022
 C       -2.60525961    -0.34766656     0.00000018
 C       -1.26966449     0.40444232     0.00000078
 C       -0.04877886    -0.52322556     0.00000036
 C        1.28414930     0.23678717     0.00000057
 C        2.48989915    -0.70484871     0.00000004
 S        4.04253794     0.28292689    -0.00000042
 H       -1.22369086     1.06437984     0.87745753
 H       -1.22369067     1.06438084    -0.87745520
 H       -0.09253168    -1.18236943    -0.87805574
 H       -0.09253159    -1.18237020     0.87805587
 H       -2.65095152    -1.00825765     0.87741304
 H       -2.65095082    -1.00825741    -0.87741291
 H        1.33484764     0.89162152    -0.87904311
 H        1.33484785     0.89162079     0.87904478
 H       -3.78139768     1.23744840    -0.87692952
 H       -3.78139829     1.23744845     0.87692906
 H        2.47660034    -1.34337144    -0.88745697
 H        2.47660098    -1.34337165     0.88745691
 H       -6.01047728     0.50544909    -0.00000125
 H       -5.24732731    -0.82300043    -0.88364401
 H       -5.24732815    -0.82299999     0.88364291
 H        4.90182247    -0.75264255    -0.00000057
          23
  Heptanoic acid
 O        3.93938785     0.61822514    -0.00000029
 O        2.87975569    -1.32785834     0.00000005
 C       -1.04494492     0.57906685     0.00000017
 C       -2.29645826    -0.30606531     0.00000003
 C        0.25917191    -0.22531826     0.00000003
 C       -3.60703474     0.48909394    -0.00000010
 C        1.50505833     0.66183783     0.00000030
 C       -4.85172011    -0.40361882    -0.00000013
 C        2.80572465    -0.13209435    -0.00000000
 H       -1.06839703     1.24086099     0.87767523
 H       -1.06839703     1.24086126    -0.87767468
 H       -2.27285214    -0.96761414    -0.87717492
 H       -2.27285232    -0.96761416     0.87717498
 H        0.29506119    -0.88570859    -0.87362148
 H        0.29506113    -0.88570903     0.87362121
 H       -3.62942332     1.14967818    -0.87715166
 H       -3.62942345     1.14967830     0.87715137
 H        1.50869431     1.32528085     0.87686458
 H        1.50869423     1.32528148    -0.87686351
 H       -5.77080941     0.19093656    -0.00000028
 H       -4.87401244    -1.05138812     0.88355157
 H       -4.87401228    -1.05138831    -0.88355169
 H        3.71684256     1.55615966    -0.00000035
          21
      Hexanol
 O       -3.61979465    -0.39360798    -0.00000012
 C        0.04036752     0.49304934     0.00000009
 C        1.32225905    -0.34767315     0.00000017
 C       -1.23662652    -0.35320235     0.00000020
 C        2.60405163     0.49303675     0.00000004
 C       -2.50694670     0.48732072    -0.00000010
 C        3.87998711    -0.35450544    -0.00000021
 H        0.04238973     1.15478627     0.87770326
 H        0.04238972     1.15478603    -0.87770326
 H        1.32228620    -1.00968954    -0.87726109
 H        1.32228625    -1.00968935     0.87726157
 H       -1.25528825    -1.00961192     0.87892864
 H       -1.25528812    -1.00961230    -0.87892796
 H        2.60304761     1.15416709    -0.87702231
 H        2.60304787     1.15416699     0.87702246
 H       -2.51837872     1.14296654    -0.88700852
 H       -2.51837897     1.14296682     0.88700811
 H        4.77756600     0.27220498    -0.00000026
 H        3.92535303    -1.00116205    -0.88356663
 H        3.92535326    -1.00116225     0.88356604
 H       -4.42249120     0.13435653    -0.00000030
          21
  Hexane-2-thiol
 S        2.66600041    -0.59254408    -0.01742242
 C       -0.12869925    -0.40915949    -0.19285594
 C       -1.46826791     0.22957733     0.20401476
 C        1.10271826     0.32347603     0.35886433
 C       -2.67749035    -0.58893603    -0.26625335
 C        1.28170676     1.73586766    -0.20796643
 C       -4.01763088     0.04429445     0.11969471
 H       -0.11502170    -1.44510123     0.16902789
 H       -0.04826894    -0.46655238    -1.28576735
 H       -1.51082807     0.34269390     1.29671612
 H       -1.54201641     1.24261447    -0.21101675
 H        1.02894664     0.38649371     1.44967233
 H       -2.62906334    -0.71049405    -1.35643148
 H       -2.61473226    -1.60125883     0.15445443
 H        2.18315213     2.20996557     0.19052841
 H        1.36293020     1.71075900    -1.29992316
 H        0.42795062     2.36634955     0.05578748
 H       -4.86042915    -0.56127471    -0.22829665
 H       -4.12351808     1.04398454    -0.31643175
 H       -4.10832081     0.14766524     1.20687322
 H        2.31508116    -1.76513594     0.54297857
          18
   Hexanenitrile
 N        3.70223408    -0.45131839     0.00000030
 C       -1.16754635     0.39843530     0.00000001
 C        0.19985172    -0.29186488    -0.00000022
 C       -2.33884816    -0.59095420    -0.00000026
 C        1.36184239     0.72256469    -0.00000021
 C       -3.70571602     0.10000474     0.00000035
 C        2.67418351     0.07718035     0.00000003
 H       -1.24537000     1.05482486     0.87809062
 H       -1.24537006     1.05482539    -0.87809021
 H        0.29344727    -0.94107918    -0.87807047
 H        0.29344742    -0.94107938     0.87806987
 H       -2.25793178    -1.24622125    -0.87714488
 H       -2.25793145    -1.24622213     0.87714367
 H        1.29701875     1.37452489     0.87943760
 H        1.29701894     1.37452470    -0.87943818
 H       -4.52045841    -0.63054133     0.00000006
 H       -3.82820958     0.73576010    -0.88394718
 H       -3.82820929     0.73575909     0.88394865
          20
   Hexanoic acid
 C        2.87318244     0.51404797     0.00000815
 C        1.66703708    -0.43224038    -0.00000388
 C        0.32333147     0.30394014     0.00000598
 C       -0.87178524    -0.64944067    -0.00000634
 C       -2.20526384     0.06603388    -0.00000163
 O       -2.37171378     1.25876477    -0.00000576
 O       -3.23612411    -0.81247594     0.00000691
 H        0.25669482     0.96240932    -0.87382503
 H        0.25669567     0.96238708     0.87385395
 H       -0.85222151    -1.31553473     0.87210234
 H       -0.85221843    -1.31551335    -0.87213154
 H       -4.04434550    -0.27914754     0.00000654
 H        1.72436087    -1.09235700     0.87733498
 H        1.72435995    -1.09233425    -0.87735993
 C        4.21578198    -0.22299195    -0.00000354
 H        2.81504752     1.17232817    -0.87684232
 H        2.81504943     1.17230345     0.87687734
 H        5.05661610     0.47779319     0.00000656
 H        4.31607022    -0.86332832     0.88367098
 H        4.31606939    -0.86330190    -0.88369729
           9
       Imidazole
 C        0.80888455     0.85999226     0.00000000
 H        1.63035182     1.55730872     0.00000000
 C       -0.55170440     1.02133930    -0.00000000
 H       -1.11077791     1.94509812    -0.00000000
 N       -1.18637886    -0.20000474     0.00000000
 C       -0.22272015    -1.09121619     0.00000000
 H       -0.34852058    -2.16415255     0.00000000
 N        1.00802558    -0.50328547    -0.00000000
 H        1.89672943    -0.97426684     0.00000000
          16
   Indole
 N       -1.55770771     1.07786400     0.00000000
 C       -0.24157853     0.67079911    -0.00000000
 C       -0.24188259    -0.75163490    -0.00000000
 C       -1.61622420    -1.16659202     0.00000000
 C        0.93853571     1.41703168     0.00000000
 C        0.98885422    -1.42627373    -0.00000000
 C       -2.37915227    -0.03150184     0.00000000
 C        2.13786678     0.71930435     0.00000000
 C        2.16245275    -0.68859436     0.00000000
 H       -1.87193123     2.03171249    -0.00000000
 H       -1.98737854    -2.18016311     0.00000000
 H        0.91965374     2.50262499     0.00000000
 H        1.01861188    -2.51168226    -0.00000000
 H       -3.45230850     0.08612460     0.00000000
 H        3.07391674     1.26849829     0.00000000
 H        3.11924444    -1.20094944     0.00000000
          13
 Isobutanal
 C        0.56724232    -1.46957255     0.05768930
 C        0.52102476    -0.01501003    -0.41009763
 C        1.58237778     0.87230678     0.26827297
 C       -0.85096316     0.60445255    -0.21754753
 O       -1.81146037     0.03910382     0.23677141
 H       -0.91592534     1.67261457    -0.53693308
 H        0.70413195     0.03109141    -1.49628852
 H        1.51065772     1.91318147    -0.06497043
 H        2.58822799     0.51335092     0.03259359
 H        1.46520276     0.85670823     1.35715801
 H       -0.20178577    -2.06686625    -0.43827619
 H        0.38695664    -1.53502424     1.13505300
 H        1.54504310    -1.91250939    -0.15398221
          20
 Isobutyl acetate
 C        0.51093268     0.56990748     0.00598398
 O       -0.57574248    -0.34080965     0.25405048
 C        1.82017868    -0.14371596     0.32882272
 C       -1.81143002     0.12324691    -0.02015149
 C        2.98587840     0.84849733     0.21841343
 C        2.03383345    -1.36644914    -0.57285232
 C       -2.85678195    -0.92596160     0.28292877
 O       -2.03068171     1.22797267    -0.44782704
 H        0.47661524     0.89115486    -1.04179730
 H        0.37404057     1.46128098     0.62773632
 H        1.75405424    -0.48790259     1.36978576
 H        3.07780638     1.23652319    -0.80300092
 H        3.93309196     0.36354816     0.47352567
 H        2.85428911     1.70315617     0.89041630
 H        2.94886928    -1.90024213    -0.29701766
 H        2.12846594    -1.06364437    -1.62286539
 H        1.19515039    -2.06304575    -0.49659917
 H       -3.84592389    -0.52752538     0.06037453
 H       -2.79975407    -1.21982083     1.33495626
 H       -2.67231277    -1.82302184    -0.31522858
          17
 Isobutyl formate
 O       -0.90008107    -0.38091870    -0.43675971
 O       -3.00250562     0.25093273    -0.04410658
 C        1.49449119     0.04965203    -0.34025272
 C        0.33231915    -0.81485786     0.15093783
 C        2.81844199    -0.54011398     0.16435289
 C        1.32846245     1.51444732     0.08130039
 C       -1.93824934    -0.09877848     0.36858300
 H        1.48657042     0.00102011    -1.43692097
 H        0.48023120    -1.86108066    -0.13970958
 H        0.25747419    -0.77349324     1.24738723
 H        2.94981455    -1.57765904    -0.16101732
 H        3.66737783     0.03820974    -0.21195522
 H        2.86737564    -0.52272482     1.25978185
 H        2.14754201     2.12559937    -0.31002692
 H        0.38979271     1.93227273    -0.29229502
 H        1.33533600     1.61181627     1.17412019
 H       -1.69431380    -0.22490011     1.44285186
          15
 2-Methylpropane-1-thiol
 S       -1.82534355    -0.03598113    -0.10150693
 C        0.96028829    -0.00744485    -0.31341281
 C       -0.21085040     0.72535135     0.35894511
 C        2.25977040     0.77405252    -0.06582706
 C        1.09568987    -1.45891635     0.16701212
 H       -2.60741516     0.87828665     0.49994836
 H        0.76915743    -0.01690014    -1.39491987
 H       -0.22665822     1.77082862     0.04151344
 H       -0.10052963     0.69397441     1.44750111
 H        2.48939368     0.82568108     1.00513809
 H        3.10566536     0.28793813    -0.56243325
 H        2.19155552     1.79933420    -0.44427701
 H        1.28307080    -1.49458744     1.24698512
 H        0.19246311    -2.04216094    -0.03268852
 H        1.93382220    -1.95437231    -0.33352470
          13
  Isopropylamine
 C        1.37516518    -0.51684844     0.11226525
 H        1.58278349    -1.52157735    -0.27382523
 H        2.18213593     0.14398191    -0.22368905
 H        1.41386574    -0.56409397     1.20772427
 C        0.00677488     0.00128912    -0.35931526
 H        0.00998779     0.02041420    -1.45801523
 C       -1.12719490    -0.92090687     0.09460056
 H       -0.98243182    -1.93940043    -0.27874545
 H       -1.16872768    -0.97225045     1.19018306
 H       -2.09086698    -0.54806532    -0.26196758
 N       -0.29673632     1.37327580     0.07433869
 H       -0.31085643     1.40722459     1.09166542
 H        0.45385495     1.99676384    -0.21103219
          15
 Methoxyisopropane
 C        0.43614529     0.01470513     0.32379702
 C        1.59967308    -0.91782492     0.00161218
 H        2.51370595    -0.58645090     0.50354672
 H        1.78328188    -0.93378088    -1.07756425
 H        1.37149909    -1.93716919     0.32403766
 O       -0.70341149    -0.52768826    -0.33039375
 C        0.71940811     1.45639468    -0.11307742
 H        0.25756626     0.00317234     1.41376640
 H       -0.10917018     2.12719793     0.13180980
 H        0.88599127     1.49693647    -1.19454555
 H        1.61351988     1.83911963     0.38962090
 C       -1.93949184    -0.03884390     0.12568027
 H       -2.72000847    -0.61726911    -0.37635328
 H       -2.09364539     1.02483350    -0.11015189
 H       -2.05191248    -0.16704936     1.21476297
          14
 Propan-2-yl nitrate
 C        2.24934402    -0.97913479     0.33259988
 H        3.16866035    -0.53444791     0.72425752
 H        1.95027277    -1.79825010     0.99104950
 H        2.46057003    -1.38866810    -0.65953313
 C        1.16138736     0.08571298     0.26017975
 H        0.91986078     0.45499536     1.25962852
 C        1.50569350     1.24549934    -0.66776836
 H        2.40318599     1.75499631    -0.30346838
 H        1.70342039     0.88006183    -1.68009775
 H        0.69349645     1.97420399    -0.70392245
 O       -0.00608569    -0.63313483    -0.23739151
 N       -1.24802444    -0.04045341     0.04341593
 O       -2.16845993    -0.65503177    -0.42205718
 O       -1.25932970     0.97482538     0.70114371
          17
    Isoquinoline
 C       -0.00568967     0.68990761    -0.00000000
 C       -1.22723206     1.40701368     0.00000000
 H       -1.19933532     2.49296054     0.00000000
 C       -2.42517596     0.73428150     0.00000000
 H       -3.36115695     1.28333479     0.00000000
 C       -2.44721370    -0.68147952    -0.00000000
 H       -3.40189769    -1.19816922    -0.00000000
 C       -1.27722731    -1.40271275    -0.00000000
 H       -1.29578436    -2.48853777    -0.00000000
 C       -0.02561211    -0.73615183    -0.00000000
 C        1.22575732    -1.40005003     0.00000000
 H        1.26408255    -2.48516660     0.00000000
 C        2.38240746    -0.66049745     0.00000000
 H        3.35239846    -1.15121120     0.00000000
 N        2.41467298     0.69860608    -0.00000000
 C        1.26298692     1.32917186    -0.00000000
 H        1.29902098     2.41919190    -0.00000000
           4
 Isothiocyanic acid
 S       -1.03837905     0.00026020    -0.00000000
 N        1.73334632    -0.06955392    -0.00000000
 C        0.53564806     0.02990734     0.00000000
 H        2.47976442     0.60204724    -0.00000000
           8
       Isoxazole
 O        0.04098404     1.10383446    -0.00000000
 N       -1.12041134     0.33944735     0.00000000
 C        1.10192513     0.28712449     0.00000000
 C        0.70367008    -1.01122824    -0.00000000
 C       -0.71474347    -0.90599426     0.00000000
 H        2.06738170     0.76983977     0.00000000
 H        1.31337154    -1.89908053    -0.00000000
 H       -1.45241070    -1.69649559    -0.00000000
          22
  Leucine
 N       -1.62502791     1.71353920     0.46383768
 C       -0.69249674     0.57578233     0.57137592
 C       -1.35701925    -0.66733114    -0.05302330
 O       -2.37383810    -0.37785918    -0.87274200
 C        0.61577325     0.92034876    -0.17131171
 C        1.69992882    -0.17201940    -0.22780789
 C        2.12119357    -0.65453579     1.16738876
 C        2.90733121     0.35189230    -1.01888711
 O       -0.97915479    -1.79087110     0.15602175
 H       -2.48506733     0.59627251    -0.79455069
 H       -1.12478923     2.59222342     0.38861243
 H       -2.22726593     1.77531015     1.27787393
 H       -0.46061999     0.31933169     1.61084339
 H        1.03841406     1.81080737     0.31786614
 H        0.35232470     1.22237774    -1.19392597
 H        1.28608462    -1.03306722    -0.76387391
 H        2.95993939    -1.35431985     1.09349564
 H        1.30237743    -1.17625319     1.66862938
 H        2.44529140     0.18307299     1.79852126
 H        3.67068601    -0.42542507    -1.12464003
 H        3.37290983     1.20633970    -0.51203068
 H        2.61955268     0.67745538    -2.02455460
          24
   Lysine
 N        2.56208581     1.67416048    -0.00572107
 C        1.55402634     0.65076336     0.33827490
 C        2.14609653    -0.73996879     0.00406939
 O        3.47801720    -0.73309907    -0.11799679
 C        0.16603622     0.87589015    -0.28862747
 C       -0.97468723     0.09358548     0.37576320
 C       -2.33503505     0.37844823    -0.26861033
 C       -3.48106478    -0.38842699     0.39319670
 N       -4.76037820    -0.05318864    -0.24198124
 O        1.48803799    -1.74051711    -0.11143785
 H        3.73258867     0.21233214    -0.02804343
 H        2.44520534     1.97193009    -0.97067966
 H        2.45322907     2.50037072     0.57153441
 H        1.45411773     0.66416400     1.43212471
 H       -0.05140662     1.95078399    -0.22714847
 H        0.21261356     0.62631524    -1.35720229
 H       -0.74568718    -0.97413325     0.32660319
 H       -1.01491326     0.36000178     1.44208387
 H       -2.56475466     1.45079555    -0.23029025
 H       -2.29459850     0.10995148    -1.33440640
 H       -3.24462865    -1.46719002     0.38102363
 H       -3.54786247    -0.09768640     1.44960077
 H       -5.51794199    -0.53809331     0.22936210
 H       -4.76389164    -0.39625595    -1.19878345
          17
   4‐Methylpent‐3‐en‐2‐one
 C        1.25402829    -0.11757421     0.00000000
 C        2.47741338    -0.99624767    -0.00000007
 H        2.22638099    -2.05952046    -0.00000037
 H        3.10170195    -0.78581211     0.87774151
 H        3.10170215    -0.78581167    -0.87774142
 C        1.53490004     1.35962337     0.00000027
 H        0.62155831     1.94878986     0.00000082
 H        2.14115366     1.62127912    -0.87715019
 H        2.14115458     1.62127866     0.87715021
 C        0.02528872    -0.67167060    -0.00000016
 C       -1.28872569     0.01707674    -0.00000007
 H       -0.03661164    -1.75826237    -0.00000030
 C       -2.49330411    -0.91595584     0.00000025
 H       -3.41257583    -0.32952427     0.00000027
 H       -2.47096905    -1.56886217     0.88038767
 H       -2.47096929    -1.56886249    -0.88038693
 O       -1.44398645     1.22482626    -0.00000024
          12
 Methacyrlic acid
 C        1.68537911    -1.02609876    -0.00000022
 C        0.77206030     0.16917907    -0.00000000
 C       -0.68291074    -0.15529184     0.00000001
 O       -1.12163869    -1.28141110     0.00000026
 O       -1.48971760     0.93176377    -0.00000026
 H        2.73283847    -0.71617907     0.00000001
 H        1.50146929    -1.65673014     0.87579174
 H        1.50146956    -1.65672961    -0.87579263
 C        1.19435473     1.43638601     0.00000024
 H       -2.39373412     0.58738708    -0.00000016
 H        2.25342054     1.67468602     0.00000030
 H        0.49862759     2.26614565     0.00000040
          20
      Methionine
 N       -2.37426395     1.68455017     0.11739869
 C       -1.39763654     0.61755351     0.40673717
 C       -2.01680946    -0.73794065    -0.01263073
 O       -3.34338479    -0.69039839    -0.16487211
 C       -0.00237876     0.85587780    -0.20218427
 C        1.09453700    -0.05177565     0.36150042
 C        3.75635416    -0.87222222     0.36686450
 S        2.71297259     0.44178288    -0.33400692
 O       -1.37936829    -1.74785021    -0.15943541
 H       -3.57946705     0.25382673    -0.02587523
 H       -2.23894040     2.04257504    -0.82429416
 H       -2.25997492     2.46783950     0.75055598
 H       -1.30292840     0.56253352     1.49952648
 H        0.26320852     1.90324096    -0.01159580
 H       -0.05636679     0.73363580    -1.29094099
 H        0.88696658    -1.09144061     0.10756214
 H        1.13629097     0.03823915     1.45354474
 H        4.77284705    -0.69572776     0.00922068
 H        3.42514206    -1.85658261     0.02692687
 H        3.75447702    -0.83763860     1.45944790
          18
 Methyl benzoate
 C       -3.38434512    -0.60378100    -0.00000005
 H       -3.80775830    -1.60859159    -0.00000074
 H       -3.70546057    -0.05273491     0.88793611
 H       -3.70546045    -0.05273370    -0.88793550
 O       -1.96525405    -0.77899971    -0.00000006
 C       -1.24459768     0.36118560     0.00000002
 O       -1.74942855     1.45949570     0.00000009
 C        0.22310842     0.10493681     0.00000002
 C        1.07730886     1.21295478    -0.00000004
 H        0.63684703     2.20342087    -0.00000006
 C        2.45537538     1.03151126    -0.00000006
 H        3.11523980     1.89301803    -0.00000011
 C        2.98796282    -0.25793983    -0.00000002
 H        4.06418932    -0.40010627    -0.00000003
 C        2.13996555    -1.36495032     0.00000004
 H        2.55489376    -2.36773347     0.00000007
 C        0.75985341    -1.18715451     0.00000006
 H        0.09384477    -2.04116415     0.00000010
          17
 Methyl butanoate
 O        1.58078391    -0.76769581    -0.00000113
 O        0.74963463     1.32346341     0.00000242
 C       -1.95196525     0.40386695    -0.00000516
 C       -0.77086662    -0.56758998     0.00000389
 C       -3.30179506    -0.31861000     0.00000037
 C        0.57429881     0.13099822     0.00000153
 C        2.89943796    -0.21182163    -0.00000198
 H       -1.87452960     1.06045172     0.87322988
 H       -1.87452892     1.06043657    -0.87325160
 H       -0.80331573    -1.23286124     0.87230386
 H       -0.80331269    -1.23287503    -0.87228551
 H       -4.13083325     0.39554527    -0.00000666
 H       -3.41300461    -0.95727885     0.88370850
 H       -3.41300340    -0.95729484    -0.88369636
 H        3.58135192    -1.06274943    -0.00000627
 H        3.05940104     0.40580247     0.88789158
 H        3.05939731     0.40580860    -0.88789190
           8
 Chloro(methyl)silane
Cl       -1.32881624    -0.22794171     0.00000000
Si        0.57818283     0.60756353     0.00000000
 C        1.87018565    -0.74117039     0.00000001
 H        2.87195207    -0.29682335    -0.00000253
 H        1.77769156    -1.37455455     0.88677637
 H        1.77768840    -1.37455748    -0.88677394
 H        0.68042698     1.45705464    -1.20933343
 H        0.68042712     1.45705489     1.20933325
          35
 Methyl decanoate
 O        5.16556535    -0.71375887     0.00000427
 O        4.21241706     1.32459861    -0.00000644
 C       -2.30199083    -0.44901454    -0.00000257
 C       -0.98783054     0.34034780     0.00000288
 C       -3.54978771     0.44175220     0.00000380
 C        0.25962591    -0.55081012    -0.00000289
 C       -4.86415503    -0.34698037    -0.00000226
 C        1.56921999     0.24502470     0.00000172
 C       -6.11249259     0.54298655     0.00000435
 C        2.80624019    -0.65375167    -0.00000335
 C       -7.42086650    -0.25360293    -0.00000194
 C        4.10745361     0.12391444    -0.00000201
 C        6.44890139    -0.08086100     0.00000445
 H       -2.32827531    -1.11064351     0.87736334
 H       -2.32827540    -1.11063116    -0.87737779
 H       -0.96041358     1.00171650     0.87719435
 H       -0.96041333     1.00172816    -0.87717979
 H       -3.52331120     1.10337598     0.87730001
 H       -3.52331091     1.10338892    -0.87728265
 H        0.23299349    -1.21275988     0.87732236
 H        0.23299322    -1.21274897    -0.87733636
 H       -4.89136588    -1.00887005     0.87729685
 H       -4.89136570    -1.00885682    -0.87731135
 H        1.60583613     0.90608294     0.87367284
 H        1.60583646     0.90609290    -0.87366176
 H       -6.08546326     1.20359476     0.87693863
 H       -6.08546300     1.20360815    -0.87691984
 H        2.81466984    -1.31970618     0.87225062
 H        2.81466775    -1.31969786    -0.87226385
 H       -8.29321938     0.40781199     0.00000290
 H       -7.49172079    -0.89808905     0.88354757
 H       -7.49172043    -0.89807566    -0.88356124
 H        7.18004314    -0.88990989     0.00000988
 H        6.57214524     0.54517835     0.88787916
 H        6.57214951     0.54517029    -0.88787535
           8
 Dichloro(methyl)silane
Cl       -1.68410101    -0.63815765    -0.12676304
Cl        1.68410100    -0.63815767    -0.12676303
Si       -0.00000000     0.41587177     0.44994157
 C        0.00000003     2.09572214    -0.34468959
 H       -0.88882604     2.65700774    -0.03967043
 H        0.00000003     2.01086918    -1.43475626
 H        0.88882613     2.65700768    -0.03967042
 H        0.00000000     0.46194253     1.92468854
          21
 2‐[(2‐hydroxyethyl)(methyl)amino]ethan‐1‐ol
 O       -3.50054356    -0.76019792     0.05577800
 O        3.50053376    -0.76022338     0.05576385
 N       -0.00000053     0.37359913    -0.08057422
 C       -1.21649533    -0.26030874     0.41873244
 C        1.21649267    -0.26031373     0.41872850
 C        0.00000202     1.81206052     0.15586291
 C       -2.41846092    -0.02658438    -0.49589211
 C        2.41847117    -0.02655272    -0.49586994
 H       -4.27570651    -0.61203482    -0.49141325
 H        4.27571786    -0.61200027    -0.49138115
 H       -1.47807328     0.06718845     1.44248650
 H       -1.05572757    -1.34152387     0.46493513
 H        1.05573299    -1.34153190     0.46489144
 H        1.47805268     0.06715140     1.44249773
 H       -0.87954290     2.27541228    -0.29818316
 H        0.87953067     2.27541553    -0.29821156
 H        0.00001857     2.06453499     1.23405923
 H       -2.66238871     1.04487102    -0.55944785
 H       -2.16222636    -0.36873821    -1.51009645
 H        2.16223942    -0.36863736    -1.51009852
 H        2.66242161     1.04490153    -0.55935434
          41
 Methyl dodecanoate
 O        6.40514849    -0.69190606     0.00001302
 O        5.43453818     1.33819022    -0.00001593
 C       -2.31990586     0.38869075     0.00000340
 C       -1.06445944    -0.49130204    -0.00000581
 C       -3.62757534    -0.41159730    -0.00000454
 C        0.24288740     0.30931881     0.00000282
 C       -4.88321907     0.46808027     0.00000661
 C        1.49796769    -0.57107827    -0.00000841
 C       -6.19073797    -0.33197466    -0.00000407
 C        2.80068762     0.23595976     0.00000311
 C       -7.44685998     0.54696811     0.00001123
 C        4.04538386    -0.65215627    -0.00001051
 C       -8.74823581    -0.26101851    -0.00000225
 C        5.33987212     0.13664985    -0.00000476
 C        7.68299470    -0.04799960     0.00001535
 H       -2.29915720     1.05050798     0.87728131
 H       -2.29915752     1.05052575    -0.87726113
 H       -1.08504640    -1.15314645     0.87735848
 H       -1.08504629    -1.15312801    -0.87738400
 H       -3.64807797    -1.07349210     0.87730763
 H       -3.64807940    -1.07347234    -0.87733158
 H        0.26462131     0.97089796     0.87719701
 H        0.26462040     0.97091861    -0.87717582
 H       -4.86265470     1.12996648     0.87731914
 H       -4.86265450     1.12998926    -0.87728873
 H        1.47702317    -1.23324422     0.87731098
 H        1.47702402    -1.23322035    -0.87734584
 H       -6.21216828    -0.99410922     0.87727153
 H       -6.21217041    -0.99408209    -0.87730008
 H        2.83163506     0.89730206     0.87367857
 H        2.83163529     0.89732814    -0.87365241
 H       -7.42566727     1.20780439     0.87695389
 H       -7.42566784     1.20783449    -0.87690876
 H        4.05953693    -1.31802830     0.87223449
 H        4.05953262    -1.31800349    -0.87227495
 H       -9.62639483     0.39269155     0.00001057
 H       -8.81342041    -0.90612938     0.88353021
 H       -8.81342212    -0.90609703    -0.88355821
 H        8.42106685    -0.85073206     0.00003595
 H        7.80084868     0.57908976     0.88788155
 H        7.80086678     0.57906040    -0.88786927
          23
 Methyl hexanoate
 O        2.73787568     0.75837485     0.00005009
 O        1.85036073    -1.30942331    -0.00008606
 C       -2.16009101     0.43766064    -0.00005631
 C       -0.82566693    -0.31527088     0.00006279
 C       -3.37837271    -0.49294843     0.00010857
 C        0.38171398     0.62289400    -0.00009004
 C       -4.71150321     0.26112538    -0.00001994
 C        1.70716947    -0.11269699    -0.00004047
 C        4.04084666     0.16686700     0.00007096
 H       -2.20911859     1.09838644    -0.87748355
 H       -2.20911007     1.09868477     0.87714664
 H       -0.76773512    -0.97495982    -0.87351567
 H       -0.76773780    -0.97467833     0.87385552
 H       -3.32875068    -1.15212763    -0.87661339
 H       -3.32874698    -1.15182168     0.87706033
 H        0.36868544     1.28860286    -0.87245976
 H        0.36873512     1.28885015     0.87208846
 H       -5.56138023    -0.42872485     0.00010487
 H       -4.80356120     0.90259636    -0.88379211
 H       -4.80355510     0.90290859     0.88352619
 H        4.74569534     0.99891500     0.00019106
 H        4.18408112    -0.45480826    -0.88786461
 H        4.18397548    -0.45497856     0.88790364
           7
 Methylperoxol
 C        1.16974964     0.28457999     0.01279416
 O        0.05338711    -0.57852056    -0.00888959
 O       -1.11621938     0.26616921    -0.05600907
 H       -1.48191587     0.11378853     0.82642271
 H        2.03924842    -0.38064395    -0.00583632
 H        1.19448644     0.89716407     0.92417411
 H        1.18807258     0.93847953    -0.86711411
          15
 (Methylsulfanyl)isopropane
 S       -0.76104577     0.63958992    -0.27658686
 C        0.77015626    -0.15229483     0.37207342
 C        1.91685720     0.84367223     0.17309891
 C        1.06857475    -1.49998583    -0.28864730
 C       -2.04176430    -0.50039145     0.33032080
 H        0.60957938    -0.30001941     1.44665051
 H        2.06919137     1.05688369    -0.89049020
 H        1.71888192     1.78902006     0.68531578
 H        2.84936633     0.42572251     0.56727599
 H        1.22735063    -1.37635803    -1.36443790
 H        1.97479784    -1.94067321     0.14472872
 H        0.25400550    -2.21552349    -0.14623860
 H       -3.00343183    -0.05333150     0.06934736
 H       -1.97424569    -1.48281956    -0.14249525
 H       -1.98843461    -0.60708232     1.41725642
          12
 3‐Methyl‐2,5‐dihydrofuran‐2,5‐dione
 O       -0.71518670     1.03923922     0.00000002
 O        1.47008911     1.63031941    -0.00000002
 O       -2.59255075    -0.22855831     0.00000004
 C        0.82888662    -0.71520849    -0.00000000
 C       -0.39212618    -1.26133030    -0.00000008
 C        2.18959501    -1.31565732     0.00000006
 C        0.63943128     0.77377802    -0.00000001
 C       -1.40234900    -0.17532542    -0.00000003
 H       -0.67745146    -2.30404406    -0.00000005
 H        2.14852022    -2.40637796     0.00000182
 H        2.75303422    -0.97801753     0.87662051
 H        2.75303304    -0.97802048    -0.87662231
          15
 Methyl methacrylate
 C       -2.24472073    -0.78781354     0.00000043
 H       -3.23443918    -0.32532063    -0.00000023
 H       -2.15661256    -1.43913177    -0.87555700
 H       -2.15661314    -1.43913041     0.87555894
 C       -1.16332522     0.25836717     0.00000001
 C       -1.39576122     1.57344563    -0.00000036
 H       -2.40865691     1.96394988    -0.00000037
 H       -0.58543799     2.29150501    -0.00000064
 C        0.22828669    -0.28503179    -0.00000008
 O        0.48259274    -1.46742651    -0.00000047
 O        1.17832155     0.67160643     0.00000026
 C        2.52506584     0.19239368     0.00000019
 H        3.15664969     1.08130242     0.00000102
 H        2.71981193    -0.41531897     0.88783338
 H        2.71981233    -0.41531758    -0.88783386
          18
 (Methylsulfanyl)butane
 S       -1.67913155    -0.59102400    -0.00000005
 C        1.07035794    -0.30118933     0.00000015
 C        2.32355452     0.58443296    -0.00000006
 C       -0.22363928     0.51561267     0.00000000
 C        3.62298103    -0.22674070    -0.00000002
 C       -3.01006991     0.64773962     0.00000003
 H        1.08535337    -0.95829289    -0.87869983
 H        1.08535337    -0.95829260     0.87870034
 H        2.30213888     1.24380259    -0.87768366
 H        2.30213901     1.24380286     0.87768334
 H       -0.27032259     1.15881027    -0.88613971
 H       -0.27032277     1.15881038     0.88613962
 H        3.68680416    -0.87120161    -0.88374559
 H        4.50072961     0.42711642    -0.00000012
 H        3.68680421    -0.87120144     0.88374568
 H       -3.95511967     0.10058648    -0.00000006
 H       -2.96542081     1.27548820     0.89405070
 H       -2.96542075     1.27548838    -0.89405050
           8
  Methyl nitrate
 O        0.62249912    -0.74709561     0.00000001
 O       -0.38501096     1.25110735     0.00000000
 O       -1.54788900    -0.59492247    -0.00000000
 N       -0.53885479     0.05299859    -0.00000000
 C        1.83511218     0.01491027    -0.00000001
 H        2.61515145    -0.74801043     0.00000001
 H        1.90924590     0.63845591    -0.89378834
 H        1.90924591     0.63845595     0.89378830
          21
 Methoxypentane
 O        2.40503668     0.44323861     0.00000013
 C       -1.27213029    -0.35772873     0.00000005
 C        0.01821684     0.46826540    -0.00000002
 C       -2.54090146     0.50307382    -0.00000008
 C        1.27202336    -0.39639015    -0.00000001
 C       -3.82906879    -0.32536914     0.00000003
 C        3.61576301    -0.26792731    -0.00000008
 H       -1.28535128    -1.01945513    -0.87764359
 H       -1.28535132    -1.01945493     0.87764384
 H        0.04682204     1.12383228    -0.87908978
 H        0.04682210     1.12383234     0.87908968
 H       -2.52874192     1.16367717     0.87697119
 H       -2.52874190     1.16367694    -0.87697152
 H        1.28428316    -1.05573806    -0.88671255
 H        1.28428305    -1.05573819     0.88671244
 H       -3.88450683    -0.97115469     0.88367945
 H       -4.71679323     0.31509976     0.00000002
 H       -3.88450691    -0.97115481    -0.88367931
 H        4.42816768     0.46366421     0.00000011
 H        3.71610926    -0.90885870     0.89143422
 H        3.71610924    -0.90885822    -0.89143473
          29
 Methyl octanoate
 O       -3.94015588    -0.73687590     0.00000249
 O       -3.01285469     1.31337496    -0.00000403
 C        2.19925565     0.39526857     0.00000287
 C        0.96329797    -0.51173245    -0.00000211
 C        3.52324321    -0.37698377    -0.00000171
 C       -0.35629378     0.26738960     0.00000185
 C        4.75986944     0.52919384     0.00000344
 C       -1.58179108    -0.64702712    -0.00000273
 C        6.07832964    -0.25053836    -0.00000134
 C       -2.89274494     0.11411227    -0.00000145
 C       -5.23141029    -0.12026867     0.00000278
 H        2.16336309     1.05624985    -0.87719983
 H        2.16336335     1.05623990     0.87721306
 H        0.99837438    -1.17326441    -0.87733438
 H        0.99837424    -1.17327381     0.87732307
 H        3.55899399    -1.03839441    -0.87736047
 H        3.55899416    -1.03840457     0.87734938
 H       -0.40130200     0.92793828    -0.87366273
 H       -0.40130176     0.92792950     0.87367315
 H        4.72416049     1.18933949    -0.87691191
 H        4.72416075     1.18932918     0.87692656
 H       -1.58176738    -1.31301373    -0.87226863
 H       -1.58176914    -1.31302114     0.87225741
 H        6.94195399     0.42217905     0.00000246
 H        6.15755087    -0.89399330    -0.88358603
 H        6.15755116    -0.89400365     0.88357578
 H       -5.95224588    -0.93851120     0.00000627
 H       -5.36255987     0.50414984    -0.88787860
 H       -5.36255702     0.50415492     0.88788101
          10
   Methyloxirane
 C        1.56128942     0.05146411    -0.18037438
 C        0.20956194     0.04236290     0.48615059
 O       -0.81259615    -0.73298474    -0.14209812
 C       -0.96607111     0.68602193    -0.11394503
 H       -0.86755872     1.18570379    -1.07763807
 H       -1.76904783     1.05947749     0.52098720
 H        0.22413392    -0.05425356     1.57385352
 H        1.45642602     0.16446239    -1.26303899
 H        2.09621167    -0.88372685     0.01595053
 H        2.17392487     0.87579382     0.20098470
          20
 Methyl pentanoate
 O        2.18556069    -0.71420580     0.00006204
 O        1.21926917     1.31798352    -0.00009890
 C       -1.41639236     0.22171320     0.00006517
 C       -2.72148264    -0.58144954    -0.00008308
 C       -0.17400927    -0.66926701    -0.00011985
 C       -3.96740702     0.30935652     0.00011464
 C        1.12219297     0.11664852    -0.00004938
 C        3.46487171    -0.07309884     0.00009681
 H       -1.38470473     0.88341091    -0.87345566
 H       -1.38469779     0.88306597     0.87384879
 H       -2.74325490    -1.24235097    -0.87721260
 H       -2.74323571    -1.24271110     0.87677540
 H       -0.16147001    -1.33498167    -0.87253110
 H       -0.16140584    -1.33528908     0.87205195
 H       -4.88515365    -0.28711679     0.00000058
 H       -3.98985993     0.95711359    -0.88326415
 H       -3.98984133     0.95674634     0.88376311
 H        4.20113576    -0.87747698     0.00020458
 H        3.58412907     0.55362448    -0.88783027
 H        3.58401333     0.55375791     0.88794489
          21
 (Methylsulfanyl)pentane
 S       -2.30454173    -0.55003783    -0.00000006
 C        1.75778961     0.39796659    -0.00000019
 C        0.45733532    -0.41612013    -0.00000001
 C        3.01684479    -0.47717852     0.00000021
 C       -0.78863080     0.47250047    -0.00000019
 C        4.31394562     0.33741174     0.00000004
 C       -3.56296437     0.76236464     0.00000024
 H        1.77532367     1.05874263    -0.87799388
 H        1.77532354     1.05874322     0.87799307
 H        0.43431922    -1.07280727    -0.87873401
 H        0.43431921    -1.07280691     0.87873425
 H        2.99769492    -1.13747776     0.87706896
 H        2.99769508    -1.13747836    -0.87706808
 H       -0.79904672     1.11725537    -0.88614466
 H       -0.79904678     1.11725562     0.88614410
 H        4.37645575     0.98239871     0.88373041
 H        5.19433106    -0.31301259     0.00000038
 H        4.37645593     0.98239805    -0.88373079
 H       -4.53763419     0.26991127     0.00000033
 H       -3.48261810     1.38658233     0.89402752
 H       -3.48261837     1.38658253    -0.89402692
          14
 Methyl propionate
 O        1.12405906    -0.70701808     0.00000199
 O        0.06435433     1.27850081    -0.00000425
 C       -1.23541782    -0.77013743    -0.00000788
 C       -2.50976054     0.07141364     0.00000838
 C        0.02415780     0.07404994    -0.00000291
 C        2.37280275    -0.00809768     0.00000403
 H       -1.19094547    -1.43347124     0.87206051
 H       -1.19095307    -1.43344659    -0.87209568
 H       -3.39364789    -0.57262025     0.00000064
 H       -2.55180453     0.71752385     0.88054981
 H       -2.55180853     0.71755132    -0.88051261
 H        3.14505791    -0.77796092     0.00000555
 H        2.46306665     0.62344535     0.88791994
 H        2.46306974     0.62344519    -0.88791165
          15
 Methoxypropane
 C       -1.21598338     0.52134805     0.00000012
 C        0.02577869    -0.36056673     0.00000010
 C       -2.51144179    -0.29473837    -0.00000010
 H       -3.38837437     0.35918973     0.00000005
 H       -2.57814169    -0.93871204     0.88408240
 H       -2.57814165    -0.93871160    -0.88408292
 H       -1.17770038     1.17545634    -0.87869524
 H       -1.17770054     1.17545614     0.87869563
 O        1.17034238     0.46222623    -0.00000012
 H        0.02734645    -1.02031040    -0.88672104
 H        0.02734662    -1.02031018     0.88672141
 C        2.37080338    -0.26621179     0.00000000
 H        3.19357127     0.45367849    -0.00000023
 H        2.46187548    -0.90842302    -0.89147219
 H        2.46187558    -0.90842257     0.89147251
          19
 Methyl salicylate
 C       -3.48780908    -0.67967685     0.00000003
 H       -3.94826135    -1.66843910     0.00000058
 H       -3.79088417    -0.11703364    -0.88730175
 H       -3.79088394    -0.11703273     0.88730130
 O       -2.07844118    -0.90710705    -0.00000004
 C       -1.31702002     0.21667683    -0.00000001
 O       -1.80135838     1.32136273     0.00000005
 C        0.13511166    -0.11349023    -0.00000002
 C        0.56027786    -1.45118998    -0.00000002
 H       -0.19776997    -2.22347435    -0.00000004
 C        1.90423739    -1.79471503     0.00000001
 H        2.20167027    -2.83725668     0.00000001
 C        2.86423987    -0.78315114     0.00000003
 H        3.92144910    -1.02939840     0.00000005
 C        2.47351717     0.54817642     0.00000002
 H        3.22098720     1.33817864     0.00000003
 C        1.11792579     0.90144062    -0.00000001
 O        0.74435203     2.19955965    -0.00000003
 H        1.53576558     2.74845175    -0.00000007
          18
 2-Methoxybutane
 O        0.68982671    -0.63768094    -0.42021748
 C        0.05994292     0.43211626     0.27455335
 C       -1.39846111     0.46019892    -0.18910925
 C        0.76789177     1.76687688     0.02067657
 C       -2.16643325    -0.82061503     0.14681625
 C        1.88647260    -1.09960654     0.15394814
 H        0.08399712     0.21385078     1.35775141
 H       -1.40591461     0.62791626    -1.27353176
 H       -1.88987099     1.32768105     0.26781393
 H        0.75291943     2.00592831    -1.04765879
 H        1.81057246     1.74271301     0.35068928
 H        0.26827628     2.57551187     0.56391604
 H       -1.67283942    -1.68892693    -0.29633368
 H       -3.19256252    -0.77684127    -0.23116191
 H       -2.21740258    -0.97841211     1.23038526
 H        2.20388941    -1.97404648    -0.42092655
 H        1.74487336    -1.40097211     1.20449115
 H        2.69381316    -0.35274748     0.11900034
          16
 Methylsulfanylbenzene
 S       -1.83888146     0.62892882    -0.00000044
 C       -0.11895125     0.19092571    -0.00000020
 C        0.36490216    -1.12080240    -0.00000047
 C        0.79405530     1.25622365     0.00000024
 C        1.73965544    -1.35758341    -0.00000026
 C        2.16104602     1.00904282     0.00000041
 C        2.64375693    -0.30032416     0.00000018
 C       -2.69322330    -0.97133308     0.00000093
 H       -0.31663960    -1.96243470    -0.00000086
 H        0.42610742     2.27777760     0.00000050
 H        2.09954639    -2.38197015    -0.00000047
 H        2.85321095     1.84536282     0.00000077
 H        3.71161472    -0.49100871     0.00000035
 H       -2.45896453    -1.55046425    -0.89596993
 H       -3.75872173    -0.73314741     0.00000148
 H       -2.45896336    -1.55046323     0.89597215
          10
 Methoxyethene
 C       -1.35641102    -0.57290079    -0.00000006
 O       -0.62961920     0.64067748     0.00000010
 C        0.71774587     0.54155916    -0.00000007
 C        1.46986139    -0.55975644     0.00000003
 H       -2.41355710    -0.30213493    -0.00000018
 H       -1.13002076    -1.17074989     0.89252526
 H       -1.13002050    -1.17074974    -0.89252541
 H        1.06530526    -1.56321862     0.00000032
 H        2.54734396    -0.45858922    -0.00000015
 H        1.15654822     1.53554784    -0.00000031
          11
 N-methylurea
 O       -0.48894821     1.30634044     0.01215024
 N        0.67339710    -0.66594850     0.07463427
 N       -1.64165162    -0.67186423    -0.07445830
 C        1.97237590    -0.02934897    -0.03654725
 C       -0.47727531     0.09024318     0.01071608
 H        0.60692389    -1.62708568    -0.21973890
 H       -2.46650904    -0.12007770     0.10739138
 H       -1.64379769    -1.56549221     0.39498200
 H        1.86477624     1.00056084     0.30481273
 H        2.70282637    -0.54608640     0.59356783
 H        2.34708095    -0.01139307    -1.06872640
          15
      Morpholine
 C        0.73510149     1.20361683     0.22244968
 N        1.39562656     0.00000001    -0.28076593
 C        0.73510151    -1.20361682     0.22244969
 C       -0.72694638    -1.17125978    -0.22061253
 O       -1.37616519    -0.00000002     0.24364813
 C       -0.72694641     1.17125977    -0.22061252
 H        0.76482579    -1.28156206     1.32548269
 H        1.22886874    -2.08941474    -0.19295695
 H       -0.77314878    -1.22044942    -1.32107146
 H       -1.28037930    -2.01925934     0.19372072
 H       -1.28037934     2.01925931     0.19372075
 H       -0.77314882     1.22044942    -1.32107145
 H        1.22886869     2.08941476    -0.19295700
 H        0.76482581     1.28156210     1.32548267
 H        2.37486840     0.00000002    -0.01991193
          17
  3-Methylbenzaldehyde
 O       -2.84818126    -1.02231988    -0.00000045
 C       -2.32175757     0.06606552     0.00000044
 C       -0.86039029     0.29997436     0.00000033
 C       -0.36807705     1.60624842     0.00000082
 C        1.00742842     1.82334954     0.00000004
 C        1.87921075     0.73879992    -0.00000096
 C        1.40379059    -0.58267151    -0.00000098
 C        2.36951913    -1.74327224     0.00000109
 C        0.02732123    -0.78437009    -0.00000071
 H       -2.93329026     0.99749975     0.00000147
 H       -1.06109545     2.44324444     0.00000132
 H        1.40136272     2.83455334    -0.00000022
 H        2.95171202     0.91536548    -0.00000203
 H        1.84076061    -2.69954288    -0.00003398
 H        3.02076166    -1.71827867    -0.88096444
 H        3.02071090    -1.71831688     0.88100557
 H       -0.39053033    -1.78636681    -0.00000149
          19
 2‐[(2‐aminoethyl)amino]ethan‐1‐ol
 O       -3.57416636     0.32368766    -0.00025312
 N        0.01874356    -0.40209357    -0.01811740
 N        3.69159209     0.30861145     0.05811421
 C        1.23960536     0.39226772     0.01529502
 C       -1.20015550     0.39480437    -0.01723393
 C        2.47548918    -0.50613479     0.01546865
 C       -2.42691806    -0.50768666     0.03703553
 H       -4.35226377    -0.23162932     0.09180165
 H        0.03049643    -0.99237441    -0.84537217
 H        4.50770412    -0.28817574     0.14377141
 H        3.80107004     0.81304623    -0.81689901
 H        1.31085937     1.10860287    -0.82839167
 H        1.24161832     0.99529154     0.93056132
 H       -1.19717242     1.03568775     0.87249645
 H       -1.29341650     1.06744401    -0.88973863
 H        2.42241910    -1.18788895    -0.85453536
 H        2.44911362    -1.13860361     0.90931097
 H       -2.38650262    -1.11558591     0.95301558
 H       -2.41008744    -1.20422682    -0.81979931
          20
 Naphthalen-1-amine
 N        1.78752944     2.10153166    -0.01712525
 C       -0.01321328     0.43987365    -0.00236451
 C       -0.40499392    -0.93747157     0.01146244
 C        1.38451839     0.76238599     0.00969963
 C       -1.02489594     1.43327748    -0.03692612
 C        0.58579745    -1.95252203    -0.00123668
 C       -1.78908034    -1.24969821     0.02891918
 C        2.31546425    -0.26028041    -0.00860898
 C        1.91520949    -1.61134503    -0.02402052
 C       -2.35793312     1.09426618    -0.02526313
 C       -2.74482174    -0.26290351     0.01730981
 H       -0.74716621     2.47961151    -0.10721795
 H        0.27509357    -2.99242108     0.00254135
 H       -2.08019623    -2.29621985     0.04707568
 H        3.37419803    -0.01504388    -0.00084538
 H        2.67734364    -2.38450279    -0.03709501
 H       -3.11561430     1.87066206    -0.05759559
 H       -3.79861649    -0.52296786     0.02988937
 H        2.76705149     2.23181057     0.19261130
 H        1.21991264     2.72560001     0.53803276
          20
 Naphthalen-2-amine
 N       -3.43777012     0.66176735    -0.05557300
 C        0.28770240     0.62285953     0.00051796
 C        0.53830422    -0.78652054     0.00012031
 C       -1.04798022     1.09032951     0.00666859
 C       -0.57677112    -1.66396372     0.00199674
 C       -2.11744450     0.21441994     0.00431528
 C        1.40085076     1.50500605     0.00092784
 C        1.87592052    -1.25278176    -0.00086346
 C       -1.86028789    -1.18575968     0.00206730
 C        2.68711045     1.02077722    -0.00030707
 C        2.93157405    -0.37215018    -0.00129248
 H       -1.22751249     2.16281907     0.00987551
 H       -0.39834489    -2.73575743     0.00318266
 H        1.21731152     2.57592170     0.00127920
 H        2.05263798    -2.32508317    -0.00151501
 H       -2.70151381    -1.87367535    -0.00521528
 H        3.52525404     1.71100738    -0.00077633
 H        3.95242277    -0.74020292    -0.00254652
 H       -3.57977157     1.61276997     0.25159998
 H       -4.11888205     0.03551533     0.34776965
          21
 N-butylacetamide
 C       -3.25922464    -0.61667185    -0.54661960
 C       -2.02577894     0.13260760    -0.06009520
 N       -1.01159110    -0.65822444     0.40374452
 O       -1.95927566     1.34820419    -0.08643473
 H       -3.37145559    -0.44992168    -1.62195348
 H       -3.22617348    -1.69321142    -0.35764159
 H       -4.14016897    -0.19364920    -0.05795781
 C        0.26234644    -0.11896392     0.84875137
 H       -1.11703997    -1.65774457     0.35308822
 C        1.39892344    -0.33690759    -0.15813833
 H        0.09840533     0.94955039     1.00905862
 H        0.52543450    -0.56814654     1.81541380
 C        2.73658191     0.22731885     0.33307094
 H        1.50684716    -1.41175503    -0.36263729
 H        1.12067274     0.13420676    -1.10904164
 C        3.87841484     0.01544853    -0.66556305
 H        2.62170514     1.29974983     0.53748570
 H        2.99755480    -0.23861695     1.29291455
 H        4.81941313     0.42875350    -0.28918097
 H        4.03834396    -1.05031819    -0.86429543
 H        3.66047218     0.50081281    -1.62326659
          16
    N-butylamine
 C        2.58223866     0.31948962     0.00000002
 H        3.47316203    -0.31668087    -0.00000011
 H        2.63434712     0.96556288     0.88358773
 H        2.63434705     0.96556314    -0.88358751
 C        1.29749495    -0.51477763    -0.00000006
 H        1.29029512    -1.17602417    -0.87683532
 H        1.29029513    -1.17602433     0.87683507
 C        0.02251294     0.33682109     0.00000002
 H        0.02216589     0.99804487     0.87883254
 H        0.02216580     0.99804489    -0.87883249
 C       -1.26772349    -0.49712384     0.00000007
 H       -1.27354705    -1.15785946    -0.87683236
 H       -1.27354708    -1.15785930     0.87683262
 N       -2.52475446     0.25570018    -0.00000003
 H       -2.55435216     0.86920002    -0.81006950
 H       -2.55435213     0.86920031     0.81006922
          19
 2,2‐dimethylpropane‐1,3‐diol
 C       -0.80577052    -1.40804464    -0.96601670
 C        0.00000002    -0.52442547    -0.00000009
 C        0.80577018    -1.40804459     0.96601696
 C        0.94389535     0.37364799    -0.82887597
 O        1.79594577     1.19149168    -0.04179063
 C       -0.94389479     0.37364859     0.82887578
 O       -1.79594587     1.19149164     0.04179041
 H       -0.15008402    -2.08730545    -1.52134471
 H       -1.53339434    -2.02401449    -0.42419163
 H       -1.34879397    -0.80601703    -1.70275127
 H        1.53339434    -2.02401445     0.42419235
 H        1.34879325    -0.80601705     1.70275189
 H        0.15008335    -2.08730537     1.52134460
 H        1.52734610    -0.24910448    -1.52595766
 H        0.33658723     1.06429297    -1.42153576
 H        2.46889127     0.63083446     0.35330874
 H       -1.52734492    -0.24910330     1.52595849
 H       -0.33658621     1.06429414     1.42153445
 H       -2.46889336     0.63083458    -0.35330578
          20
  N-ethylaniline
 N       -1.34704476     0.49345119    -0.14797961
 C        0.01140793     0.22206239    -0.05724361
 C       -2.35762680    -0.51908814     0.09615483
 C        0.92876391     1.28830857     0.00013694
 C        0.51639808    -1.08896565    -0.05454928
 C       -3.75386142     0.09500084     0.03720184
 C        2.29437906     1.05007246     0.05143222
 C        1.89078929    -1.31353650    -0.00737291
 C        2.79177767    -0.25451600     0.04646346
 H       -2.20831549    -1.01907225     1.06852485
 H       -2.27288143    -1.29920374    -0.67119431
 H       -1.60506133     1.41752645     0.16408697
 H        0.55348620     2.30867242    -0.00038090
 H       -0.16102494    -1.93380137    -0.09003383
 H       -4.51735612    -0.67131489     0.19554851
 H       -3.93162333     0.56454758    -0.93512172
 H       -3.88239003     0.85782453     0.81402394
 H        2.97793133     1.89276742     0.09634480
 H        2.25581117    -2.33646871    -0.00790427
 H        3.85978815    -0.43822233     0.08595657
          21
 N-ethylmorpholine
 O       -2.11490840    -0.00000165    -0.45401201
 N        0.54184874     0.00000160     0.52565670
 C       -0.03839690    -1.20135472    -0.05981841
 C       -0.03839899     1.20135591    -0.05982047
 C       -1.55610738    -1.16722071     0.12057624
 C       -1.55610944     1.16721942     0.12057413
 C        1.99726477     0.00000285     0.61574646
 C        2.78689980    -0.00000237    -0.70673396
 H        0.18373833    -1.30294379    -1.13909844
 H        0.37272824    -2.08200404     0.44870051
 H        0.37272442     2.08200671     0.44869729
 H        0.18373637     1.30294393    -1.13910058
 H       -1.79486276    -1.21241833     1.19608639
 H       -2.02591323    -2.01863231    -0.38117782
 H       -2.02591682     2.01862931    -0.38118140
 H       -1.79486489     1.21241854     1.19608422
 H        2.28793990     0.87927486     1.20512351
 H        2.28794118    -0.87926402     1.20513062
 H        2.56714068     0.88509047    -1.31169182
 H        3.86171746     0.00000063    -0.49749023
 H        2.56714382    -0.88510250    -1.31168225
          14
    Nitrobenzene
 C        0.49164296     1.21859751    -0.00000000
 H       -0.07924565     2.13755743    -0.00000001
 C        1.88269878     1.21052046    -0.00000000
 H        2.42494116     2.14987541    -0.00000001
 C        2.57631463    -0.00000000     0.00000000
 H        3.66148363     0.00000000     0.00000000
 C        1.88269878    -1.21052046     0.00000000
 H        2.42494117    -2.14987541     0.00000001
 C        0.49164296    -1.21859750     0.00000000
 H       -0.07924565    -2.13755742     0.00000001
 C       -0.17926644     0.00000000    -0.00000000
 N       -1.65330114    -0.00000000     0.00000000
 O       -2.21994892     1.08449700     0.00000001
 O       -2.21994891    -1.08449701    -0.00000001
          10
     Nitroethane
 C       -1.97760088     0.06409379    -0.00000801
 H       -2.85058910    -0.59569387     0.00000049
 H       -2.02325246     0.70273426     0.88413389
 H       -2.02324733     0.70270384    -0.88417232
 C       -0.72273625    -0.78638836     0.00001037
 H       -0.63702074    -1.42664849    -0.88119434
 H       -0.63702728    -1.42661724     0.88123872
 N        0.55427409     0.03169743     0.00000105
 O        0.46081027     1.24728068     0.00000371
 O        1.59469511    -0.60437642    -0.00000681
          12
 N-methylacetamide
 C        1.77996094    -0.67769860    -0.00000701
 C        0.47343663     0.10429027     0.00000788
 N       -0.65921287    -0.66125909     0.00001311
 C       -1.98804319    -0.08319740    -0.00000976
 O        0.45193665     1.32135426     0.00000117
 H        2.36034601    -0.39003410    -0.88069536
 H        1.64770634    -1.76316118     0.00020035
 H       -1.86582549     1.00072782     0.00003369
 H       -2.55436554    -0.38013365    -0.89029344
 H       -2.55441970    -0.38020240     0.89021571
 H       -0.56674733    -1.66245472     0.00000779
 H        2.36055371    -0.38971264     0.88043642
          17
 N-methylaniline
 N       -1.83378518     0.57856905    -0.12742092
 C       -0.48536842     0.25968319    -0.04762426
 C        0.46993779     1.29214763     0.00386201
 C       -0.02929154    -1.06880951    -0.05043858
 C        1.82625694     1.00394472     0.04467962
 C        1.33627231    -1.34354165    -0.01377414
 C        2.27552491    -0.31800352     0.03462325
 C       -2.86743256    -0.40456119     0.11519868
 H        0.13203101     2.32548574     0.00739727
 H       -0.73784248    -1.88799301    -0.08248646
 H       -2.05724356     1.51194346     0.17786396
 H        2.54053047     1.82095317     0.08541731
 H        1.66384400    -2.37904218    -0.01838725
 H        3.33637747    -0.54055058     0.06601841
 H       -3.83968637     0.09305382     0.08889827
 H       -2.86879030    -1.16977824    -0.66964093
 H       -2.76540319    -0.91718057     1.08508901
          23
 N-methylcyclohexylamine
 N        1.94542452    -0.53121020    -0.24956739
 C        0.59292691    -0.20436894     0.20268212
 C        0.03515752     1.14300414    -0.30569567
 C       -0.35833457    -1.34795327    -0.18031870
 C       -1.39573892     1.39736764     0.19429139
 C       -1.79180973    -1.10059713     0.31158929
 C       -2.33604187     0.24563176    -0.18726961
 C        3.00490758     0.33830940     0.24238550
 H        0.63997062    -0.15707762     1.30199204
 H        0.69001933     1.96665467    -0.00059604
 H        0.04068750     1.12706884    -1.40620341
 H        0.03758864    -2.28845863     0.21611839
 H       -0.36342044    -1.44760256    -1.27660446
 H       -1.38141190     1.50461464     1.28820751
 H       -1.77235627     2.34687876    -0.20365926
 H       -1.80244674    -1.10861241     1.41061821
 H       -2.44579282    -1.91955929    -0.00949479
 H       -3.33990732     0.42365533     0.21552201
 H       -2.43985695     0.21142901    -1.28099980
 H        1.96425488    -0.55786488    -1.26458951
 H        3.96880362    -0.01860301    -0.13463244
 H        3.03877877     0.28199679     1.33683495
 H        2.91234920     1.40348733    -0.03103994
           9
 N-methylformamide
 C       -1.84652593    -0.13264410    -0.00000007
 H       -2.40609406     0.18028665     0.88937042
 H       -1.79667691    -1.22500409     0.00000032
 H       -2.40609363     0.18028604    -0.88937105
 N       -0.49979723     0.39388960     0.00000011
 H       -0.36035435     1.39407537    -0.00000011
 C        0.63378985    -0.35868759     0.00000006
 H        0.40284875    -1.44515496     0.00000019
 O        1.76114235     0.08146317    -0.00000007
          17
 N-methylpyrrolidine
 C       -0.01588913     1.15684257     0.17641791
 C       -1.49093923     0.77841806    -0.05397864
 C       -1.49093920    -0.77841807    -0.05397875
 C       -0.01588914    -1.15684255     0.17641799
 N        0.72042891    -0.00000001    -0.31932066
 C        2.12996747    -0.00000000     0.00453631
 H        0.28896985     2.06633452    -0.35274757
 H        0.17231589     1.32488718     1.25683048
 H       -2.13885470     1.19849800     0.71944047
 H       -1.84069794     1.16185590    -1.01585188
 H       -2.13885481    -1.19849815     0.71944018
 H       -1.84069771    -1.16185578    -1.01585211
 H        0.17231578    -1.32488703     1.25683060
 H        0.28896990    -2.06633455    -0.35274737
 H        2.61271793     0.88560108    -0.42226346
 H        2.61271792    -0.88560112    -0.42226338
 H        2.32314283     0.00000005     1.09618911
          26
 N,N-diethylaniline
 C        3.12408949     0.00000085    -0.00000084
 C        2.40857343    -1.14710414     0.33357322
 C        1.01854651    -1.15733315     0.33239255
 C        0.27922702     0.00000014     0.00000105
 C        1.01854550     1.15733387    -0.33239118
 C        2.40857243     1.14710555    -0.33357376
 N       -1.10758195    -0.00000011     0.00000190
 C       -1.87239359     1.13825588    -0.48472607
 C       -1.87239273    -1.13825817     0.48472623
 H        0.50901839    -2.08028990     0.57732292
 H        0.50901657     2.08029041    -0.57732065
 C       -2.16185872    -2.20175938    -0.58484265
 H       -2.82012362    -0.75783332     0.88321875
 H       -1.35302774    -1.58952286     1.33665285
 H       -2.82012354     0.75782901    -0.88321892
 H       -1.35302807     1.58951937    -1.33665302
 C       -2.16186226     2.20175903     0.58484012
 H        2.93611610    -2.06040717     0.59340622
 H        2.93611429     2.06040885    -0.59340742
 H        4.20832237     0.00000109    -0.00000165
 H       -2.75028172    -3.02310865    -0.16163505
 H       -2.72905493    -1.77272594    -1.41724260
 H       -1.23451390    -2.61558593    -0.99038151
 H       -2.75028572     3.02310665     0.16162996
 H       -2.72905898     1.77272665     1.41724026
 H       -1.23451846     2.61558759     0.99037926
          19
 N,N-diethylmethylamine
 N        0.00215525    -0.36294875    -0.19992425
 C       -0.82767141     0.63014166     0.48076673
 C        1.39298910    -0.33724285     0.25351665
 C       -0.55674938    -1.70204311    -0.09277576
 C       -2.15532198     0.90514268    -0.22899432
 C        2.17724135     0.88044742    -0.24041836
 H       -1.02071009     0.33456469     1.53259057
 H       -0.26435570     1.56650831     0.52365698
 H        1.46373156    -0.40680630     1.35798968
 H        1.87644433    -1.23915634    -0.13870323
 H       -1.56296803    -1.73333209    -0.51839058
 H        0.06204166    -2.40711150    -0.65655100
 H       -0.62083016    -2.06450776     0.95270346
 H       -2.82433208     0.03995209    -0.21332196
 H       -2.67942669     1.73051585     0.26348564
 H       -1.97836396     1.17956266    -1.27318865
 H        1.81385674     1.81831514     0.18975782
 H        3.23161713     0.78359713     0.03820439
 H        2.11033989     0.95855514    -1.32952500
          15
 N,N-dimethylacetamide
 C        1.62744493     1.06585764    -0.00000007
 H        2.65263409     0.69749252    -0.00000062
 H        1.47489974     1.69197702    -0.88484296
 H        1.47490056     1.69197653     0.88484332
 C        0.71444555    -0.15596991     0.00000005
 O        1.18446549    -1.28151656    -0.00000002
 N       -0.64255765     0.06589735     0.00000027
 C       -1.54380184    -1.07343957    -0.00000011
 H       -0.94481276    -1.98237113     0.00000011
 H       -2.18848529    -1.05723294     0.88853728
 H       -2.18848460    -1.05723297    -0.88853800
 C       -1.28198341     1.36459884    -0.00000006
 H       -0.54846896     2.16813787     0.00000184
 H       -1.92045517     1.48477986    -0.88630239
 H       -1.92045816     1.48477851     0.88630026
          20
 N,N-dimethylaniline
 C       -2.60169110     0.00000000     0.02864460
 C       -1.88871934    -1.19629505     0.01359139
 C       -0.49895527    -1.20601945    -0.02002583
 C        0.23385897     0.00000000    -0.04814046
 C       -0.49895527     1.20601946    -0.02002576
 C       -1.88871934     1.19629506     0.01359146
 N        1.61978281    -0.00000001    -0.10876770
 C        2.34127418     1.24546088     0.05391808
 C        2.34127417    -1.24546089     0.05391822
 H        3.41209861    -1.05374369    -0.03180388
 H        2.07227850    -1.96618088    -0.72786335
 H        2.15641001    -1.72429988     1.02867785
 H        3.41209860     1.05374372    -0.03180434
 H        2.15641028     1.72429984     1.02867778
 H        2.07227827     1.96618089    -0.72786339
 H        0.01628189     2.15778502    -0.02337139
 H       -2.41797943     2.14459685     0.03222584
 H       -3.68570047     0.00000000     0.05689527
 H       -2.41797944    -2.14459685     0.03222571
 H        0.01628189    -2.15778501    -0.02337159
          22
 Butyldimethylamine
 N        1.57749731     0.02752892    -0.30675118
 C       -0.92196085     0.21861403    -0.19549003
 C        0.34428979    -0.51619507     0.25533882
 C       -2.20248213    -0.49121280     0.26094227
 C       -3.47763953     0.24418136    -0.16253912
 C        2.69562921    -0.87931541    -0.10624075
 C        1.89358504     1.35624000     0.19215203
 H       -0.90724563     0.30065307    -1.28956945
 H       -0.92887310     1.24381491     0.19483196
 H        0.38074131    -0.54082911     1.36510922
 H        0.27265293    -1.56107532    -0.07179146
 H       -2.18880313    -0.59992344     1.35369589
 H       -2.21646704    -1.51152610    -0.14497772
 H       -3.51017122     1.25489006     0.25962990
 H       -4.37503215    -0.28558869     0.17267193
 H       -3.53473714     0.34058757    -1.25253287
 H        2.47044975    -1.85395694    -0.55122809
 H        2.94240207    -1.04229705     0.96191101
 H        3.58940267    -0.48023790    -0.59723259
 H        1.09663996     2.06196366    -0.05492401
 H        2.81321210     1.71531616    -0.28085311
 H        2.04502268     1.38165870     1.29015018
          31
 N,N-dipropylpropan-1-amine
 N        0.00040374     0.00000123     0.05040765
 C       -0.94717674    -1.03737193     0.46019821
 C       -0.42447511     1.33947486     0.45949497
 C        1.37271322    -0.30122070     0.46030584
 C       -0.94869474    -2.25702027    -0.46819695
 C       -1.47896782     1.95051599    -0.47005829
 C        2.42933390     0.30460882    -0.47027429
 C       -1.95716933    -3.32327188    -0.02924881
 C       -1.90298789     3.35465572    -0.02818917
 C        3.85724382    -0.03049820    -0.02825401
 H       -0.76446473    -1.36183403     1.50401736
 H       -1.95299461    -0.60371198     0.45305272
 H       -0.79782494     1.34346727     1.50296224
 H        0.45413517     1.99354085     0.45321249
 H        1.56289012     0.02240312     1.50304708
 H        1.49998670    -1.38914626     0.45633271
 H       -1.17240833    -1.91459626    -1.48507324
 H        0.05382943    -2.70005274    -0.50815262
 H       -1.06791809     1.97699171    -1.48577649
 H       -2.36210166     1.30158199    -0.51420656
 H        2.24633630    -0.06576579    -1.48549108
 H        2.30950452     1.39389565    -0.51596943
 H       -1.94732334    -4.18254624    -0.70678228
 H       -1.73421563    -3.69216303     0.97834985
 H       -2.97777603    -2.92389549    -0.01470230
 H       -2.64985630     3.77659585    -0.70763867
 H       -2.33848147     3.34146168     0.97738558
 H       -1.04832392     4.04055757    -0.00730874
 H        4.59623222     0.40541631    -0.70749042
 H        4.06353659     0.35293538     0.97746227
 H        4.02377974    -1.11363333    -0.00758730
          28
     Nonan-5-one
 O       -0.00001632     2.26958289     0.00001808
 C        1.07181892     0.26589690    -0.73746421
 C       -1.07180197     0.26585488     0.73745604
 C        2.27035456    -0.01906149     0.19123786
 C       -2.27035744    -0.01905432    -0.19123539
 C       -0.00000066     1.05925401     0.00000478
 C        3.39021990    -0.80332365    -0.50251712
 C       -3.39020655    -0.80335552     0.50250153
 C        4.58426497    -1.07468496     0.41773639
 C       -4.58427336    -1.07466525    -0.41773896
 H        1.40557016     0.85978754    -1.59394559
 H        0.66163585    -0.68169766    -1.10762923
 H       -1.40553648     0.85970031     1.59397545
 H       -0.66161054    -0.68175820     1.10756359
 H        1.93110719    -0.57631822     1.07510020
 H        2.66162393     0.93717641     0.55998269
 H       -2.66163491     0.93720364    -0.55991930
 H       -1.93112859    -0.57626257    -1.07513553
 H        2.98889659    -1.75473387    -0.87606877
 H        3.72506761    -0.24571840    -1.38674580
 H       -2.98887456    -1.75478664     0.87599066
 H       -3.72503360    -0.24579979     1.38676933
 H        5.36879217    -1.63325376    -0.10233339
 H        4.28418843    -1.65960542     1.29444579
 H        5.02496001    -0.13931961     0.77990628
 H       -5.36878805    -1.63326356     0.10231800
 H       -4.28421760    -1.65953621    -1.29448848
 H       -5.02497717    -0.13927956    -0.77984561
          29
   Nonanoic acid
 C        4.94618603     0.44424507    -0.00000082
 C        3.64171575    -0.36116861     0.00000036
 C        2.38259205     0.51306756    -0.00000013
 C        1.07901869    -0.29361234     0.00000081
 C       -0.18001375     0.58106839     0.00000040
 C       -1.47861216    -0.23250663     0.00000074
 C       -2.72737693     0.64947519     0.00000038
 C       -4.01693579    -0.14242532    -0.00000023
 O       -4.11381364    -1.34281677    -0.00000054
 O       -5.09724692     0.67459457    -0.00000048
 H       -1.50669988    -0.89372663    -0.87381552
 H       -1.50669987    -0.89372598     0.87381750
 H       -2.74672831     1.31561931     0.87209794
 H       -2.74672763     1.31561944    -0.87209711
 H       -5.87299813     0.09505749    -0.00000094
 H       -0.16233978     1.24321423     0.87736820
 H       -0.16233977     1.24321338    -0.87736804
 H        1.06028827    -0.95523617    -0.87720264
 H        1.06028866    -0.95523484     0.87720527
 H        2.40014615     1.17495126     0.87741158
 H        2.40014579     1.17494975    -0.87741297
 H        3.62480385    -1.02331513    -0.87726323
 H        3.62480436    -1.02331342     0.87726525
 C        6.19882028    -0.43737881    -0.00000031
 H        4.96304068     1.10519676     0.87696954
 H        4.96304015     1.10519504    -0.87697248
 H        7.11303066     0.16483229    -0.00000120
 H        6.22677651    -1.08507980    -0.88355445
 H        6.22677705    -1.08507801     0.88355512
          19
   N-pentylamine
 N        3.10817710    -0.24472910    -0.05427231
 C       -0.68278511     0.37801337     0.00937011
 C        0.64760597    -0.38115103    -0.01793835
 C       -1.90922113    -0.54169665    -0.01451371
 C        1.86947780     0.53797244     0.01599592
 C       -3.23614290     0.22303002     0.00876854
 H        3.91157046     0.37627948    -0.05871453
 H        3.19928028    -0.81289629     0.78352622
 H       -0.72526945     1.01349475     0.90538193
 H       -0.72886367     1.06343074    -0.84883319
 H        0.69212046    -1.06754268     0.84057670
 H        0.70840874    -1.00932255    -0.91503389
 H       -1.86701770    -1.17656128    -0.90942227
 H       -1.86476321    -1.22550566     0.84371921
 H        1.80400697     1.19063133     0.90560219
 H        1.84608354     1.20281570    -0.85715090
 H       -3.32398531     0.88937281    -0.85683570
 H       -4.09228102    -0.45900542    -0.00846550
 H       -3.32107235     0.84127874     0.90969091
          18
 bis(prop‐2‐en‐1‐yl)amine
 C       -2.94060067    -0.15332307     0.61679513
 C       -2.24971324     0.66836931    -0.16833500
 C       -0.79826693     0.52106048    -0.53314469
 N       -0.23225262    -0.75364465    -0.11927025
 C        1.19392923    -0.89445441    -0.40916196
 C        2.03218167    -0.08215420     0.54157625
 C        2.98028378     0.77635980     0.17777767
 H       -3.98994231     0.01840884     0.83209926
 H       -2.47380986    -1.01497266     1.08178378
 H       -2.74096630     1.53518436    -0.60830327
 H       -0.22104457     1.32240973    -0.04938666
 H       -0.68570474     0.70554354    -1.62135367
 H       -0.74789112    -1.50542867    -0.56369813
 H        1.45661505    -0.62462014    -1.44940957
 H        1.44325415    -1.95674102    -0.28297618
 H        1.81264950    -0.24444170     1.59585036
 H        3.20853064     0.96230874    -0.86870292
 H        3.57183267     1.32132911     0.90620621
          20
 n-propyl propionate
 C       -3.69930182     0.64233101     0.00165015
 C       -2.56045336    -0.38133855    -0.00272966
 C       -1.19166974     0.28616939    -0.00019639
 O       -0.20668971    -0.75072530    -0.00030163
 C        1.12340256    -0.48853716     0.00070531
 C        1.56295911     0.96943625     0.00128874
 O        1.89246884    -1.41164336     0.00108658
 C        3.08444631     1.10986488    -0.00166379
 H       -3.65887133     1.29117831    -0.88036605
 H       -3.65757608     1.28426847     0.88861881
 H       -4.67184093     0.14250130     0.00033149
 H       -2.63012713    -1.03538000     0.87340458
 H       -2.63060929    -1.02881743    -0.88367958
 H       -1.07543935     0.92322953    -0.88692471
 H       -1.07786557     0.92066242     0.88872649
 H        1.12733822     1.46877240     0.87599518
 H        1.12336437     1.47099761    -0.87006213
 H        3.52045108     0.62905112     0.87707079
 H        3.37056356     2.16561548    -0.00148170
 H        3.51693316     0.63031049    -0.88283135
          26
   Octanoic acid
 C       -3.00746331    -0.37104901    -0.00000029
 C       -1.67991606     0.39505390     0.00000013
 C       -0.44833509    -0.51786404    -0.00000014
 C        0.87461210     0.25548310    -0.00000001
 C        2.09569933    -0.66443805     0.00000024
 C        3.40896411     0.08749849    -0.00000000
 O        4.46366355    -0.76230856     0.00000008
 O        3.54262400     1.28435066    -0.00000025
 H        0.92296542     0.91552698     0.87382043
 H        0.92296567     0.91552690    -0.87382049
 H        2.09457281    -1.33084465    -0.87210416
 H        2.09457282    -1.33084410     0.87210506
 H        5.25685817    -0.20688365     0.00000000
 H       -0.48634012    -1.17914115    -0.87736308
 H       -0.48634007    -1.17914155     0.87736250
 H       -1.64086313     1.05579734     0.87722516
 H       -1.64086302     1.05579810    -0.87722432
 C       -4.23970259     0.54109067     0.00000048
 H       -3.04631170    -1.03224451    -0.87737047
 H       -3.04631153    -1.03224576     0.87736896
 C       -5.56182878    -0.23238784    -0.00000022
 H       -4.20080913     1.20102333     0.87693116
 H       -4.20080910     1.20102486    -0.87692905
 H       -6.42217446     0.44448657     0.00000051
 H       -5.64412969    -0.87542949    -0.88359259
 H       -5.64412958    -0.87543128     0.88359085
          20
  2-Ethylaniline
 C       -2.97497853    -0.73008980    -0.04430541
 C       -1.93704143     0.39255477     0.02891613
 C       -0.48261321    -0.03510591     0.02451132
 C       -0.08565026    -1.37198378     0.02667726
 C        1.25840853    -1.74351286     0.00627543
 C        2.23640634    -0.75453341    -0.01636314
 C        1.86898904     0.58642414    -0.01213721
 C        0.52023892     0.96085882     0.00678305
 N        0.16850168     2.31465260    -0.05609049
 H       -3.98548397    -0.31077953    -0.05330524
 H       -2.90345878    -1.40461316     0.81476192
 H       -2.85374466    -1.32861849    -0.95269135
 H       -2.09891985     1.08594411    -0.80875046
 H       -2.13622666     0.98770477     0.93534940
 H       -0.84364390    -2.14752118     0.04138811
 H        1.53308496    -2.79287859     0.00605672
 H        3.28854690    -1.02170326    -0.03192211
 H        2.63166738     1.36109835    -0.02639887
 H       -0.69323130     2.55839979     0.40922546
 H        0.91273021     2.94590619     0.20323181
          10
  Oxetane
 C        1.12631583     0.00000000     0.00000003
 C       -0.01745328     1.03649723    -0.00000003
 C       -0.01745328    -1.03649723    -0.00000003
 O       -1.01887552    -0.00000000     0.00000004
 H       -0.08559835    -1.67239997     0.89198582
 H       -0.08559833    -1.67239984    -0.89198598
 H        1.75872178     0.00000001     0.88926353
 H        1.75872193     0.00000000    -0.88926337
 H       -0.08559835     1.67239984    -0.89198598
 H       -0.08559836     1.67239997     0.89198582
          12
    Oxolan-2-one
 O       -0.06596366     1.09571581    -0.03410838
 O       -2.00329087    -0.03307244    -0.06224159
 C        1.49500517    -0.68061073    -0.21647797
 C        0.12384623    -1.24280749     0.16972992
 C        1.33104146     0.80962824     0.12762764
 C       -0.81026327    -0.04439412     0.01047797
 H        2.33099766    -1.13887464     0.31560943
 H        1.66859363    -0.80194042    -1.28996432
 H       -0.22529120    -2.07835622    -0.43787846
 H        0.08766079    -1.55817464     1.21922340
 H        1.61406247     1.02382258     1.16576276
 H        1.88829893     1.47892142    -0.53139033
          21
     2,4,6-Trimethyl-1,3,5-trioxane
 C       -0.44103041     1.26994594    -0.34118780
 C       -0.89918417     2.58872577     0.23926664
 O       -1.31532791     0.25207845     0.09522460
 O        0.87599597     1.01314852     0.09522419
 C       -0.87933359    -1.01698575    -0.34114698
 C        1.32043610    -0.25295893    -0.34120307
 C       -1.79246100    -2.07302803     0.23934131
 O        0.43942796    -1.26514195     0.09503642
 C        2.69152138    -0.51578760     0.23936971
 H       -0.44786439     1.28928460    -1.44927714
 H       -1.91798850     2.80637454    -0.08959537
 H       -0.87988959     2.53184490     1.33012482
 H       -0.23438984     3.39110975    -0.08892956
 H       -0.89303348    -1.03261728    -1.44923403
 H        1.34071584    -0.25655962    -1.44927615
 H       -1.47149176    -3.06423192    -0.08925117
 H       -1.75328509    -2.02765326     1.33019961
 H       -2.81960838    -1.89850044    -0.08928941
 H        3.05390966    -1.49266872    -0.08905267
 H        3.38953168     0.25769403    -0.08923806
 H        2.63248535    -0.50437083     1.33022026
           8
 Pentachloroethane
Cl        1.48093645    -1.44965795     0.60369714
 C        0.61539337     0.00006227     0.00338875
 C       -0.81929369    -0.00003538     0.60746017
Cl        1.48067784     1.45001743     0.60334744
Cl        0.59274869    -0.00019986    -1.77235415
Cl       -1.73191063     1.46193090     0.15346336
Cl       -1.73166843    -1.46209945     0.15348421
 H       -0.72215137    -0.00001041     1.69119298
           8
 Pentafluoroethane
 F        1.22572312     1.08406658    -0.48041092
 F        1.22572341    -1.08406610    -0.48041162
 F        0.68149488    -0.00000045     1.31661722
 F       -1.46228514    -1.09684229     0.01701156
 F       -1.46228516     1.09684225     0.01701163
 C        0.60606834     0.00000000    -0.01036687
 C       -0.85878575    -0.00000000    -0.47492553
 H       -0.91891360     0.00000002    -1.57011326
          12
 1,1,1,2,2‐pentafluoro‐2‐methoxyethane
 F        0.71120970     1.02454574     1.08448353
 F        0.71121048     1.02454352    -1.08448478
 F       -1.27606067    -0.89124644    -1.08361227
 F       -1.27605904    -0.89125286     1.08360836
 F       -1.76404975     0.91898682     0.00000379
 O        1.24838824    -0.86425192     0.00000162
 C        0.48949181     0.24383665     0.00000008
 C       -0.99966170    -0.17116011    -0.00000002
 C        2.66677118    -0.64409892    -0.00000000
 H        3.11713244    -1.63602674     0.00000934
 H        2.97073604    -0.09651497    -0.89610347
 H        2.97073565    -0.09649846     0.89609350
          15
  Pentanenitrile
 C        2.98818835     0.49291488     0.00000004
 H        3.93834470    -0.04956798    -0.00000065
 H        2.97257776     1.13963505     0.88398379
 H        2.97257721     1.13963632    -0.88398278
 C        1.79921424    -0.47236556    -0.00000028
 H        1.85793608    -1.12947603    -0.87781118
 H        1.85793629    -1.12947687     0.87780997
 C        0.44982326     0.25336549     0.00000019
 H        0.37411014     0.90506029     0.87808153
 H        0.37410980     0.90506071    -0.87808081
 C       -0.73814524    -0.73012795     0.00000018
 H       -0.69012247    -1.38346352    -0.87950963
 H       -0.69012257    -1.38346345     0.87951005
 C       -2.03296906    -0.05043001     0.00000005
 N       -3.04663333     0.50513881    -0.00000017
          17
  Pentanoic acid
 C        2.23709656    -0.57234595     0.00000010
 C        0.92734521     0.22314299    -0.00000010
 C       -0.30934018    -0.67534621    -0.00000003
 C       -1.60922383     0.09940840     0.00000001
 O       -2.67855280    -0.73182073    -0.00000001
 O       -1.72175384     1.29841429     0.00000005
 H        0.89128842     0.88417046    -0.87381036
 H        0.89128831     0.88417075     0.87380994
 H       -0.31978710    -1.34166471     0.87213453
 H       -0.31978717    -1.34166475    -0.87213457
 H       -3.46198307    -0.16269803    -0.00000000
 C        3.47738239     0.32623490    -0.00000002
 H        2.26276273    -1.23318683     0.87703139
 H        2.26276279    -1.23318719    -0.87703092
 H        4.39858668    -0.26477674     0.00000014
 H        3.49589584     0.97383363    -0.88355370
 H        3.49589575     0.97383398     0.88355341
          20
  Pentyl formate
 C        4.25974688    -0.49307489    -0.00000045
 C        3.03743942     0.42958811     0.00000087
 C        1.70868870    -0.33540992    -0.00000024
 C        0.48440143     0.58740137     0.00000023
 C       -0.81962238    -0.19304978    -0.00000024
 O       -1.90561051     0.75888243    -0.00000051
 C       -3.13745703     0.24063896    -0.00000011
 O       -3.41360506    -0.92758403     0.00000049
 H       -3.86912457     1.06498866    -0.00000041
 H       -0.91268789    -0.83440772     0.88305000
 H       -0.91268733    -0.83440756    -0.88305066
 H        0.50762456     1.24251785     0.87946339
 H        0.50762463     1.24251878    -0.87946223
 H        1.67095681    -0.99565234    -0.87763417
 H        1.67095631    -0.99565399     0.87763242
 H        3.07405857     1.08895792     0.87715098
 H        3.07405860     1.08896043    -0.87714736
 H        5.19210209     0.08014424     0.00000065
 H        4.26699238    -1.14083779    -0.88377392
 H        4.26699210    -1.14084073     0.88377087
          19
   4-Ethylphenol
 O        3.14546246    -0.07673819     0.27199350
 C       -0.99139559     0.02114442    -0.33152098
 C       -2.49302832     0.03070425    -0.51322668
 C       -0.26788985     1.21018240    -0.21418141
 C       -0.28064437    -1.18182113    -0.24227120
 C       -3.25873795    -0.04136731     0.82017378
 C        1.11013172     1.20639042    -0.01126988
 C        1.09394056    -1.20537136    -0.04002427
 C        1.79733945    -0.00490130     0.07788190
 H        3.50173207     0.81480228     0.33316504
 H       -2.79112537     0.93858640    -1.05081674
 H       -2.79139715    -0.81501559    -1.14432004
 H       -0.78787781     2.16187986    -0.28603471
 H       -0.81508004    -2.12358968    -0.33729499
 H       -3.00701485     0.80954440     1.46145546
 H       -4.34116763    -0.03493329     0.65420715
 H       -3.00375097    -0.95432843     1.36799991
 H        1.65268750     2.14540428     0.07233902
 H        1.63914176    -2.14073113     0.02348577
          22
       Phenazine
 N       -0.00000000     1.42169995     0.00000000
 N        0.00000000    -1.42169994     0.00000000
 C        1.14147562     0.72234060     0.00000000
 C        1.14147562    -0.72234059     0.00000000
 C       -1.14147562     0.72234059    -0.00000000
 C       -1.14147561    -0.72234059     0.00000000
 C        2.39019969     1.41318539     0.00000001
 C        2.39019969    -1.41318539    -0.00000001
 C       -2.39019969     1.41318539    -0.00000001
 C       -2.39019969    -1.41318539     0.00000001
 C        3.56409213     0.71330297     0.00000000
 C        3.56409213    -0.71330298    -0.00000001
 C       -3.56409213     0.71330297    -0.00000001
 C       -3.56409213    -0.71330298     0.00000000
 H        2.36310535     2.49737308     0.00000001
 H        2.36310534    -2.49737308    -0.00000001
 H       -2.36310535     2.49737308    -0.00000001
 H       -2.36310534    -2.49737309     0.00000001
 H        4.51245475     1.24113002     0.00000000
 H        4.51245475    -1.24113003    -0.00000002
 H       -4.51245476     1.24113002    -0.00000001
 H       -4.51245475    -1.24113003     0.00000000
          19
       Ethoxybenzene
 C       -0.00169940    -0.19991208    -0.00000002
 C        0.88511637    -1.28499378    -0.00000002
 C        2.25502168    -1.06575470     0.00000001
 C        2.76618242     0.23429953     0.00000002
 C        1.88368810     1.30825289     0.00000001
 C        0.50206050     1.10451878    -0.00000001
 O       -1.32330616    -0.51791051    -0.00000002
 H        0.47084399    -2.28726869    -0.00000003
 H        2.93004557    -1.91608477     0.00000002
 H        3.83752764     0.40327489     0.00000005
 H        2.26471784     2.32500706     0.00000002
 H       -0.16341388     1.95833426    -0.00000002
 C       -2.28072419     0.53050680    -0.00000005
 C       -3.66037011    -0.10609188     0.00000006
 H       -2.14380590     1.16499310    -0.88766784
 H       -2.14380583     1.16499322     0.88766765
 H       -4.43264325     0.66883861     0.00000005
 H       -3.79501400    -0.73193250     0.88654096
 H       -3.79501410    -0.73193261    -0.88654076
          18
  Phenyl acetate
 C        0.72412730    -1.00762752    -0.41405026
 C        0.25160876     0.28138282    -0.17890136
 C        1.11724972     1.30917915     0.18380855
 C        2.47738933     1.04497366     0.31793922
 C        2.96630949    -0.24038169     0.09271716
 C        2.08746881    -1.25836794    -0.27258939
 O       -1.07760918     0.64567836    -0.36651153
 C       -2.09834782    -0.12359148     0.11471395
 C       -3.41829591     0.51953691    -0.23685419
 O       -1.95269824    -1.14650848     0.72329658
 H        0.71356350     2.30160708     0.35045162
 H        3.15305841     1.84614951     0.59936966
 H        4.02589194    -0.44744638     0.19923949
 H        2.46186230    -2.26116381    -0.45163169
 H        0.04042627    -1.79761507    -0.69253824
 H       -3.46881731     1.52673710     0.18628528
 H       -4.23290683    -0.09077507     0.15089901
 H       -3.50732443     0.61871106    -1.32254682
          23
   Phenylalanine
 N        2.42650620     1.76729640    -0.29469472
 C        1.46888261     0.64981962    -0.20867118
 C        2.27794236    -0.65840857    -0.04831988
 O        3.53204382    -0.56525394    -0.50132910
 C        0.35321649     0.78797107     0.86643988
 C       -1.01991592     0.33515019     0.41040173
 C       -1.30962693    -1.02084864     0.21242297
 C       -2.02524421     1.27682146     0.16883723
 C       -2.57340923    -1.41665838    -0.21809241
 C       -3.29041904     0.88109673    -0.26178473
 C       -3.56816240    -0.46930500    -0.45719836
 O        1.82806904    -1.67387176     0.41457273
 H        3.64607757     0.38075617    -0.73877343
 H        2.68380344     2.09029647     0.63406000
 H        2.02040434     2.55788900    -0.78241207
 H        0.99570006     0.57270408    -1.19518726
 H        0.29691484     1.84514972     1.14694713
 H        0.65566362     0.22899646     1.75807797
 H       -0.53246715    -1.75507560     0.39385820
 H       -1.81857164     2.33253761     0.32590923
 H       -2.78251683    -2.47191101    -0.36493859
 H       -4.05765822     1.62815162    -0.44057467
 H       -4.55259748    -0.78201059    -0.79067778
          17
 Phenylmethanamine
 N        2.77868744    -0.44634026     0.32777328
 C        0.45871815     0.26004100    -0.13807044
 C        1.93337295     0.57338460    -0.30113414
 C       -0.00253705    -1.06007384    -0.17059875
 C       -0.46987636     1.29176821     0.02111892
 C       -1.36203844    -1.33770282    -0.05283139
 C       -1.83130670     1.01687178     0.13418238
 C       -2.28196589    -0.30078409     0.09767659
 H        2.18401426     0.58256800    -1.37129399
 H        2.11675316     1.59836286     0.06335384
 H        0.72012346    -1.86136963    -0.27879968
 H       -0.12262580     2.32119428     0.05858442
 H       -1.70503981    -2.36771203    -0.07834629
 H       -2.53803755     1.83169241     0.25833886
 H       -3.34127329    -0.51871674     0.19066488
 H        3.75663919    -0.24615369     0.14515265
 H        2.65769951    -0.41900017     1.33586201
          16
 Phenylmethanethiol
 C        1.41103439    -0.33640040     0.85597208
 S        2.65280366     0.13701456    -0.42885361
 H        2.16500534    -0.64451692    -1.40994641
 C       -0.02114781    -0.15003175     0.43091095
 H        1.66315389     0.31126523     1.70029137
 H        1.59970654    -1.36773720     1.16032913
 C       -0.81202588    -1.25892345     0.11880385
 C       -2.13967253    -1.09884983    -0.27563964
 C       -2.69307282     0.17577227    -0.35982645
 C       -1.91178734     1.28921272    -0.04809562
 C       -0.58699915     1.12696510     0.34239510
 H       -0.38620669    -2.25624848     0.18953063
 H       -2.74037467    -1.97125962    -0.51299801
 H       -3.72691406     0.30322901    -0.66421986
 H       -2.33760369     2.28589098    -0.10829458
 H        0.02096467     1.99631817     0.57512181
          28
 Phenylmethyl benzoate
 C       -4.73899301    -1.17611144    -0.01777459
 C       -4.63904681    -0.09739863     0.85643521
 C       -3.49567975     0.70066547     0.85197400
 C       -2.44756697     0.43597791    -0.03032512
 C       -2.55678192    -0.64874033    -0.90741549
 C       -3.69251502    -1.45168919    -0.89860698
 C       -1.23400682     1.32601929    -0.06217042
 O       -0.05837044     0.50034520     0.04831510
 C        1.12025197     1.13556304    -0.11522795
 O        1.20806926     2.32126608    -0.33499364
 C        2.28250572     0.21077764     0.00705290
 C        3.56338045     0.74910210    -0.15684544
 C        4.68220648    -0.06911653    -0.05327203
 C        4.52758726    -1.42934437     0.21558506
 C        3.25253294    -1.96933023     0.38072575
 C        2.12996320    -1.15359066     0.27714543
 H       -5.62599237    -1.80150151    -0.01328114
 H       -5.44661455     0.12131928     1.54783353
 H       -3.41698974     1.53679813     1.54104564
 H       -1.74200287    -0.86457421    -1.59128640
 H       -3.76421467    -2.29232535    -1.58162293
 H       -1.16729865     1.89605690    -0.99537647
 H       -1.24479165     2.04891702     0.75950922
 H        3.65456041     1.80915730    -0.36426575
 H        5.67447026     0.35116924    -0.18130451
 H        5.40120196    -2.06860719     0.29700024
 H        3.13314179    -3.02730011     0.59090453
 H        1.13583850    -1.56375476     0.40562985
          17
 1,3-Dihydro-2-benzofuran
 O        2.38301446     0.00000000    -0.05925183
 C        0.15573766    -0.69612825     0.00923193
 C        0.15573767     0.69612821     0.00923181
 C        1.58229078    -1.17626726     0.02900526
 C        1.58229077     1.17626733     0.02900551
 C       -1.03781479    -1.40814923     0.00098837
 C       -1.03781475     1.40814923     0.00098823
 C       -2.23943698    -0.69828033    -0.00976051
 C       -2.23943696     0.69828036    -0.00976055
 H        1.82203731    -1.83757668    -0.81603171
 H        1.81955921    -1.72703398     0.95364125
 H        1.81955926     1.72703349     0.95364178
 H        1.82203719     1.83757636    -0.81603175
 H       -1.04223570    -2.49414412     0.00109792
 H       -1.04223566     2.49414412     0.00109775
 H       -3.18216878    -1.23602746    -0.01935855
 H       -3.18216875     1.23602752    -0.01935856
          14
  Benzene-1,4-diol 
 O        2.76615002    -0.06087156     0.00000000
 O       -2.76615301    -0.06084475     0.00000000
 C        1.40035872     0.00404331    -0.00000000
 C       -1.40036126     0.00401144    -0.00000000
 C        0.69756715     1.20726657    -0.00000000
 C       -0.69755564     1.20724668    -0.00000000
 C        0.69401367    -1.20168613    -0.00000000
 C       -0.69402467    -1.20171082    -0.00000000
 H        3.12262368     0.83227551    -0.00000001
 H       -3.12257604     0.83232184     0.00000001
 H        1.23507657     2.15240340     0.00000000
 H       -1.23506919     2.15238642    -0.00000000
 H        1.24959503    -2.13294641    -0.00000000
 H       -1.24957842    -2.13298985    -0.00000000
          17
 Piperidine
 N       -1.36642804     0.00002821    -0.28411400
 C       -0.73408984    -1.21387087     0.22922452
 C        0.72857286    -1.26363369    -0.22576334
 C        1.47628831    -0.00002899     0.22558469
 C        0.72862337     1.26360432    -0.22576647
 C       -0.73403891     1.21389939     0.22922768
 H        0.75262195    -1.33456501    -1.32007490
 H        1.21227742    -2.16256614     0.17303218
 H        1.55376195    -0.00002886     1.32212873
 H        2.50183776    -0.00005057    -0.16056826
 H        0.75267099     1.33453068    -1.32007838
 H       -0.76392306     1.27098201     1.33632395
 H       -1.28300645     2.08161314    -0.15316153
 H       -2.35365485     0.00004836    -0.05462363
 H       -1.28308988    -2.08156084    -0.15317220
 H       -0.76398448    -1.27095835     1.33632022
 H        1.21236496     2.16251891     0.17302444
          16
 Benzene-1,4-diamine
 C        1.41872866     0.00002716     0.00473248
 C        0.69516744     1.19810012     0.00242667
 C        0.69519262    -1.19806853     0.00244381
 N        2.82507567     0.00000810    -0.05925263
 C       -0.69519261     1.19806850    -0.00244347
 C       -1.41872864    -0.00002716    -0.00473240
 C       -0.69516749    -1.19810001    -0.00242674
 N       -2.82507574    -0.00000769     0.05925246
 H        1.22864386     2.14506583    -0.00136988
 H        1.22871887    -2.14500832    -0.00138283
 H        3.24614214    -0.82766169     0.34005613
 H        3.24624966     0.82745212     0.34041012
 H       -1.22871884     2.14500824     0.00138354
 H       -1.22864380    -2.14506577     0.00136936
 H       -3.24624890    -0.82745528    -0.34040373
 H       -3.24614192     0.82765829    -0.34006453
          17
  Proline
 N       -0.72212328    -1.08030328     0.53528576
 C        0.01880263     0.19488443     0.68697039
 C        1.40108550     0.08382729     0.01308533
 O        1.73639204    -1.17098234    -0.30661525
 C       -0.85005798     1.32685518     0.06167562
 C       -2.18170371     0.63235302    -0.28992474
 C       -1.76500561    -0.83387293    -0.48239901
 O        2.10914658     1.03403457    -0.18845452
 H       -1.15923574    -1.33403753     1.41370980
 H        0.94655576    -1.70444700    -0.05814016
 H        0.21702248     0.38092012     1.74717117
 H       -0.35484055     1.72307590    -0.82809807
 H       -0.98384398     2.16294647     0.75052307
 H       -2.66325783     1.06012028    -1.17338668
 H       -2.88921053     0.70861934     0.54407860
 H       -1.32326009    -0.97785105    -1.47648384
 H       -2.57999444    -1.55352806    -0.37358620
          10
    Propanal
 C        1.49501002    -0.56313391    -0.00000002
 C        0.67195190     0.72266972     0.00000004
 C       -0.82270344     0.49643671    -0.00000004
 O       -1.35341272    -0.58420860     0.00000002
 H        2.56531488    -0.33986823     0.00000010
 H        1.26783334    -1.17019996    -0.88022854
 H        1.26783317    -1.17020015     0.88022832
 H        0.90185235     1.35504639    -0.87062586
 H        0.90185227     1.35504626     0.87062605
 H       -1.43093258     1.43142773    -0.00000015
          12
     Propanamide
 C        0.51254991     0.07954949    -0.02604092
 C       -0.75161222    -0.77420286    -0.14058639
 C       -2.02310917     0.03438411     0.11165415
 O        0.49867646     1.29403164    -0.04473860
 N        1.67350443    -0.63415385     0.09717159
 H       -0.76672299    -1.20277356    -1.15216648
 H       -0.67999295    -1.62551269     0.54758540
 H       -2.05312561     0.40684028     1.13939441
 H       -2.05886289     0.90195891    -0.55042544
 H       -2.91248924    -0.57918896    -0.05842488
 H        1.69527054    -1.63549409     0.01801324
 H        2.54462728    -0.13016000     0.07047788
          13
 Propane-1,2-diol
 C       -0.91012943     0.14262275     0.70049679
 C        0.59847275    -0.01679500     0.49352259
 C        1.20800200     1.13742870    -0.29946647
 O        0.73270986    -1.26021598    -0.20098920
 O       -1.60222630     0.14264627    -0.53117869
 H       -1.12383382     1.09587199     1.19533555
 H       -1.26231480    -0.66843526     1.35724374
 H        1.08172514    -0.08423526     1.48209211
 H        2.26560815     0.94828272    -0.51881680
 H        1.15212812     2.07084060     0.27001244
 H        0.66838117     1.27265551    -1.24023583
 H        1.61848711    -1.31017351    -0.57022362
 H       -1.27297369    -0.62956120    -1.00666829
          13
 Propane-1,3-diol
 C        0.00000002    -0.34412508     0.00000027
 C       -1.27514960     0.50161588     0.01839166
 O       -2.45762503    -0.27659178    -0.05331436
 C        1.27514960     0.50161592    -0.01839164
 O        2.45762504    -0.27659177     0.05331409
 H        0.02776884    -0.99761742     0.88225261
 H       -0.02776884    -0.99761803    -0.88225161
 H       -1.27909289     1.15399279     0.90743102
 H       -1.30407425     1.15876235    -0.85851727
 H       -2.48055642    -0.84936387     0.71903825
 H        1.27909265     1.15399256    -0.90743120
 H        1.30407459     1.15876249     0.85851719
 H        2.48055587    -0.84936434    -0.71903819
           7
 Propanedinitrile
 N        2.19720176    -0.54708802     0.00000042
 C        1.22157756     0.06921539    -0.00000090
 C        0.00000008     0.88100982     0.00000025
 C       -1.22157760     0.06921527     0.00000005
 N       -2.19720181    -0.54708791    -0.00000002
 H       -0.00000024     1.53227128    -0.88221914
 H        0.00000045     1.53226980     0.88222072
           9
  Propanenitrile
 C        1.66789112     0.47064215     0.00000000
 H        2.67041220     0.03497535     0.00000046
 H        1.56468144     1.10303445     0.88513289
 H        1.56468195     1.10303375    -0.88513345
 C        0.61307359    -0.65038216     0.00000015
 H        0.73599375    -1.29297423    -0.87912517
 H        0.73599321    -1.29297351     0.87912607
 C       -0.75547471    -0.13214802    -0.00000048
 N       -1.83064002     0.29209745     0.00000022
           8
 Propenal
 C        1.83876283     0.15021439    -0.00000000
 H        2.76572537    -0.41271514    -0.00000001
 H        1.92779734     1.23400332    -0.00000001
 C        0.64107510    -0.43842873     0.00000001
 H        0.51863108    -1.51808746     0.00000001
 C       -0.59841400     0.36167029     0.00000001
 H       -0.42831943     1.46351839     0.00000002
 O       -1.71294361    -0.10342002    -0.00000001
          17
  Propyl acetate
 C       -2.04200617     0.59869130    -0.00000076
 C       -0.82211931    -0.30908305    -0.00000011
 O        0.34977303     0.52549529    -0.00000036
 C        1.53320233    -0.11981353    -0.00000013
 O        1.64002107    -1.31991217    -0.00000017
 C        2.68000479     0.86522290     0.00000058
 C       -3.34722404    -0.20310139     0.00000079
 H       -1.99850395     1.25215632    -0.87900046
 H       -1.99850322     1.25215843     0.87899733
 H       -0.79939740    -0.95859525     0.88225953
 H       -0.79939712    -0.95859627    -0.88225897
 H        2.61968511     1.51107116     0.88071986
 H        2.61968274     1.51107576    -0.88071512
 H        3.62461400     0.32262036    -0.00000190
 H       -4.21505110     0.46243702     0.00000009
 H       -3.42050907    -0.84592679     0.88404062
 H       -3.42050965    -0.84592940    -0.88403710
          13
     Propylamine
 C       -1.96935532    -0.13879428    -0.00000001
 H       -2.77162200     0.60551871    -0.00000035
 H       -2.10413538    -0.77298306     0.88348853
 H       -2.10413510    -0.77298354    -0.88348825
 C       -0.58756326     0.52300006     0.00000000
 H       -0.48729643     1.17521864    -0.87855339
 H       -0.48729643     1.17521866     0.87855338
 C        0.56404952    -0.49404404     0.00000003
 H        0.46992316    -1.14822746     0.87686027
 H        0.46992313    -1.14822752    -0.87686015
 N        1.91893015     0.06233688     0.00000000
 H        2.04056191     0.66407955     0.81025477
 H        2.04056210     0.66407906    -0.81025510
          14
  Propyl formate
 C        2.87198886    -0.49702712    -0.00000014
 C        1.70295315     0.49293242     0.00000019
 C        0.36134327    -0.22137515     0.00000007
 O       -0.67560579     0.78283402    -0.00000007
 C       -1.93175321     0.32607345    -0.00000009
 O       -2.26495671    -0.82709276     0.00000006
 H       -2.62171963     1.18556613    -0.00000026
 H        0.23755463    -0.85773601     0.88310337
 H        0.23755482    -0.85773603    -0.88310326
 H        1.75790891     1.14512280     0.87912787
 H        1.75790881     1.14512324    -0.87912717
 H        3.82973777     0.03071175     0.00000003
 H        2.84769991    -1.14325019    -0.88418572
 H        2.84769994    -1.14325079     0.88418500
           9
 Pyrazole
 C       -0.92823964     0.71941528     0.00000000
 H       -1.67244566     1.50047764     0.00000000
 C       -1.03281481    -0.65605179    -0.00000000
 H       -1.93798476    -1.24148216    -0.00000000
 C        0.30451220    -1.11032546     0.00000000
 H        0.66848190    -2.12772059     0.00000000
 N        1.17302222    -0.10279186     0.00000000
 N        0.39796787     0.99762149    -0.00000000
 H        0.83824331     1.90164899    -0.00000000
          10
      Pyridazine
 C        0.01991350     1.31982267     0.00000000
 C       -1.22645262     0.69100547    -0.00000000
 C       -1.22657709    -0.69080567     0.00000000
 C        0.01968963    -1.31982722     0.00000000
 N        1.18085230    -0.66534869    -0.00000000
 N        1.18096792     0.66515677     0.00000000
 H       -2.14329942     1.27067577    -0.00000000
 H       -2.14352649    -1.27031519     0.00000000
 H        0.10338117    -2.40327328     0.00000000
 H        0.10377377     2.40325438     0.00000000
          13
 Pyrrolidine-2-one
 C        1.49037057     0.70201473    -0.18894739
 C        0.08787510     1.23782861     0.14185171
 C       -0.83210104     0.01819253    -0.00096187
 N       -0.01386750    -1.08124924    -0.06472546
 C        1.39800620    -0.80803436     0.13546375
 H        2.02223821    -1.41492580    -0.52826998
 H        1.71000460    -1.01587596     1.16992237
 H        2.29150246     1.19189615     0.36819441
 H        1.69770300     0.83094062    -1.25548340
 H        0.01336334     1.58944571     1.17775568
 H       -0.24962044     2.05092951    -0.50304794
 H       -0.41264611    -2.00521142    -0.01425066
 O       -2.04212123     0.00650100    -0.03504789
          17
       Quinoline
 C       -0.02800214     0.68631171    -0.00000000
 C        1.19839798     1.39810323    -0.00000000
 H        1.14938260     2.48147771    -0.00000000
 C        2.39577903     0.72429323     0.00000000
 H        3.33009591     1.27680813     0.00000001
 C        2.42542032    -0.69084220     0.00000000
 H        3.38051320    -1.20625465     0.00000001
 C        1.25432031    -1.40923539    -0.00000000
 H        1.27023363    -2.49560417    -0.00000000
 C        0.00271263    -0.74349680    -0.00000000
 C       -1.24018542    -1.42203706    -0.00000000
 H       -1.25484687    -2.50858998    -0.00000000
 C       -2.40297540    -0.69462707     0.00000000
 H       -3.37407080    -1.17787617     0.00000001
 C       -2.31984205     0.71933166     0.00000000
 H       -3.23650677     1.30791582     0.00000001
 N       -1.19275325     1.39445777    -0.00000000
          15
 Salicylaldehyde
 C       -1.28914565    -1.27756072     0.00000000
 C        0.03712720    -0.82425756     0.00000000
 C        0.29027075     0.57276992     0.00000000
 C       -0.78794720     1.47480737    -0.00000000
 C       -2.09334022     1.02017386    -0.00000000
 C       -2.33093500    -0.36306512    -0.00000000
 O        1.02978174    -1.71531064    -0.00000000
 C        1.65909413     1.05732635     0.00000000
 O        2.65128002     0.33521601    -0.00000000
 H       -0.57258388     2.54029754    -0.00000000
 H       -2.92283199     1.71779352    -0.00000000
 H       -3.35328190    -0.72902464    -0.00000000
 H       -1.47045779    -2.34639465     0.00000000
 H        1.87453390    -1.20645047    -0.00000000
 H        1.78139505     2.15921853     0.00000001
          20
 Butan-2-yl acetate
 C        2.80738839     0.85925652    -0.33262708
 C        1.64363662     0.02952620     0.16206763
 O        1.73092721    -0.91276329     0.90952644
 O        0.48441371     0.48994905    -0.34690647
 C       -0.73334493    -0.20011244     0.03998033
 C       -1.84528305     0.84467453    -0.05234248
 C       -3.19358771     0.35375514     0.48495265
 H       -1.94737955     1.16478119    -1.09671561
 H       -1.52261106     1.72598413     0.51340162
 H       -0.60858237    -0.53075574     1.07614549
 C       -0.92745282    -1.41546507    -0.86161968
 H        2.66418456     1.90844310    -0.05906055
 H        2.86123528     0.81333645    -1.42424523
 H        3.73289524     0.48253036     0.10133891
 H       -3.93305697     1.15958167     0.46162127
 H       -3.10750056     0.01221038     1.52252875
 H       -3.59339979    -0.47538382    -0.10671376
 H       -0.08587525    -2.10320074    -0.75348360
 H       -1.00485667    -1.10818215    -1.90983754
 H       -1.83985637    -1.95465911    -0.59122740
          16
  Butan-2-amine
 C       -1.75496693    -0.76971557    -0.01482383
 C       -0.47718130    -0.00544197     0.33676060
 C        0.75906735    -0.69325674    -0.26069152
 C        2.08822559    -0.02149999     0.10040821
 H       -2.63496966    -0.29673814     0.43632890
 H       -1.90136485    -0.78712390    -1.09973471
 H       -1.70819043    -1.80080958     0.34914023
 N       -0.58930329     1.36184876    -0.19210903
 H       -0.36468867    -0.02052911     1.43791452
 H        0.77424672    -1.73345036     0.08821148
 H        0.64425786    -0.72159938    -1.35132913
 H        2.93607794    -0.59368163    -0.28915365
 H        2.15948525     0.98615772    -0.32238227
 H        2.21364930     0.05661017     1.18696067
 H       -1.43510821     1.79702822     0.16461765
 H        0.18016192     1.93229754     0.14387184
          26
 Hexan-2-yl acetate
 C       -3.68221122     1.14322659     0.26531217
 C       -2.61096932     0.20285136    -0.24050993
 O       -1.45298425     0.40837451     0.41623482
 C       -0.31688992    -0.41393755     0.03710880
 C       -0.38954517    -1.74056675     0.78716401
 O       -2.76227286    -0.61706526    -1.11183448
 C        0.92146032     0.42651280     0.34707379
 C        2.23380180    -0.19071560    -0.15113672
 H        0.97478689     0.59975890     1.42991281
 H        0.78267075     1.41009473    -0.11808315
 H       -0.39134836    -0.59891578    -1.03918001
 H       -3.36315849     2.18103219     0.13314172
 H       -3.84182840     0.98709712     1.33610983
 H       -4.60885237     0.96532790    -0.27922293
 C        3.44473644     0.72232289     0.07753471
 H        2.14836346    -0.41626298    -1.22348287
 H        2.41301356    -1.15132869     0.34857009
 H       -1.31056111    -2.26880175     0.53068189
 H       -0.36400536    -1.57271377     1.86898763
 H        0.45365290    -2.38266880     0.51700298
 C        4.75928845     0.10889812    -0.41357768
 H        3.52471496     0.95490766     1.14771133
 H        3.27447339     1.68140894    -0.42914359
 H        5.60407892     0.78276656    -0.23953109
 H        4.71945209    -0.10477120    -1.48760197
 H        4.97378278    -0.83386833     0.10220855
          11
 Succinic anhydride
 O       -0.00000000    -0.92568684     0.00000000
 O        2.23170869    -0.64187463     0.00000049
 O       -2.23170869    -0.64187463    -0.00000049
 C        0.76481176     1.32205953    -0.00000130
 C       -0.76481176     1.32205953     0.00000130
 C        1.14878361    -0.15141502    -0.00000010
 C       -1.14878361    -0.15141502     0.00000012
 H        1.20822848     1.79699395    -0.87869787
 H        1.20823198     1.79699669     0.87869196
 H       -1.20822850     1.79699399     0.87869784
 H       -1.20823197     1.79699666    -0.87869199
          12
     Succinimide
 O       -2.28833670    -0.62614739     0.00000029
 O        2.28833670    -0.62614739     0.00000102
 N        0.00000000    -0.90774036    -0.00000108
 C       -0.76904696     1.30925270     0.00000092
 C        0.76904696     1.30925270    -0.00000106
 C       -1.17693466    -0.16544885    -0.00000007
 C        1.17693465    -0.16544885    -0.00000021
 H       -0.00000000    -1.91811103    -0.00000082
 H       -1.20578174     1.79180187     0.87822586
 H       -1.20578442     1.79180427    -0.87822133
 H        1.20578175     1.79180204    -0.87822592
 H        1.20578443     1.79180409     0.87822128
          15
       Sulfolane
 S        0.70404216     0.00000006     0.00000007
 C       -0.52350912     1.26154498     0.49610673
 C       -1.86134155     0.76900363    -0.06671062
 C       -1.86134027    -0.76900421     0.06671031
 C       -0.52350880    -1.26154291    -0.49611128
 O        1.42274932     0.45624844    -1.17218165
 O        1.42274190    -0.45624997     1.17218589
 H       -0.51435552     1.28405779     1.58788169
 H       -0.18609111     2.21919472     0.09909445
 H       -2.70389516     1.22170924     0.46282316
 H       -1.94709138     1.04927376    -1.12241821
 H       -1.94708628    -1.04927482     1.12241809
 H       -2.70389479    -1.22171097    -0.46282102
 H       -0.51435704    -1.28405091    -1.58788637
 H       -0.18608970    -2.21919421    -0.09910370
          17
 tert-butyl formate
 C       -2.03407982     0.75589753    -0.00000047
 C       -0.74563860    -0.06838190     0.00000004
 C       -0.64007863    -0.91630189    -1.27141502
 O        0.30263356     0.96684906    -0.00000015
 C        1.59684631     0.64743333    -0.00000008
 H        2.17858234     1.58557146    -0.00000009
 C       -0.64007886    -0.91630096     1.27141572
 O        2.09001054    -0.44918467    -0.00000002
 H       -2.90408963     0.09293648     0.00000011
 H       -2.08402802     1.39408630    -0.88666474
 H       -2.08402790     1.39408770     0.88666280
 H       -1.49392451    -1.59902857    -1.32528353
 H        0.27875870    -1.50285316    -1.27974390
 H       -0.66108864    -0.27656910    -2.15903138
 H       -1.49392436    -1.59902812     1.32528427
 H       -0.66108967    -0.27656760     2.15903165
 H        0.27875880    -1.50285171     1.27974543
          33
 Tetraethoxysilane
Si        0.00000735    -0.00000207     0.00000051
 O        0.10055511    -1.36610732    -0.87949197
 O       -1.36604604    -0.10052995     0.87957548
 O       -0.10057207     1.36603191    -0.87959834
 O        1.36609310     0.10059720     0.87951681
 C        1.22334302    -1.81456703    -1.62779140
 C       -1.81448283    -1.22330851     1.62790277
 C       -1.22339407     1.81444531    -1.62787411
 C        1.81453384     1.22342959     1.62776050
 C        1.02199307    -3.27425835    -2.00526997
 C       -3.27416980    -1.02196786     2.00540431
 C       -1.02208818     3.27412877    -2.00540806
 C        3.27422075     1.02211023     2.00527297
 H        2.13767977    -1.69184238    -1.03355919
 H        1.32977808    -1.19935359    -2.53219869
 H       -1.69175954    -2.13765511     1.03368567
 H       -1.19925215    -1.32971932     2.53230101
 H       -1.32984553     1.19919993    -2.53225767
 H       -2.13770893     1.69172170    -1.03360791
 H        1.19930575     1.32991113     2.53215240
 H        1.69181282     2.13773273     1.03347558
 H        0.93434922    -3.89424218    -1.10806696
 H        0.10946572    -3.39588603    -2.59647675
 H        1.86976471    -3.63615038    -2.59609771
 H       -3.39579718    -0.10943008     2.59659507
 H       -3.89417164    -0.93434951     1.10821122
 H       -3.63604088    -1.86973186     2.59625591
 H       -0.10958189     3.39575656    -2.59664733
 H       -0.93442991     3.89414480    -1.10822865
 H       -1.86988619     3.63598241    -2.59622162
 H        3.39584507     0.10961618     2.59653185
 H        3.63609824     1.86991677     2.59605959
 H        3.89421894     0.93442067     1.10808433
          10
       Thiethane
 C       -0.41648640    -1.15342524     0.11831907
 C       -1.41166473    -0.00000000    -0.14038697
 C       -0.41648640     1.15342524     0.11831907
 S        1.02609944     0.00000000    -0.04730893
 H       -0.47379191    -1.56664559     1.12798067
 H       -0.41898166    -1.96788213    -0.60722178
 H       -2.30158865    -0.00000000     0.49661450
 H       -1.73812504    -0.00000000    -1.18335969
 H       -0.41898164     1.96788213    -0.60722178
 H       -0.47379192     1.56664559     1.12798066
          17
 2‐[(2‐Hydroxyethyl)sulfanyl]ethan‐1‐ol
 C       -2.71367409     0.32397646    -0.00000135
 C       -1.38875523    -0.42934009     0.00000084
 S        0.00000001     0.75661101     0.00000027
 C        1.38875518    -0.42934018    -0.00000017
 C        2.71367403     0.32397639     0.00000052
 O       -3.74207812    -0.65286905     0.00000050
 H       -2.77133022     0.97142833    -0.88851895
 H       -2.77133095     0.97143234     0.88851332
 H       -1.32981729    -1.06529211     0.88818799
 H       -1.32981573    -1.06529460    -0.88818443
 H        1.32981623    -1.06529399     0.88818564
 H        1.32981661    -1.06529291    -0.88818678
 O        3.74207820    -0.65286898    -0.00000071
 H        2.77133057     0.97142928     0.88851737
 H        2.77133039     0.97143125    -0.88851491
 H        4.58834634    -0.19752154     0.00000016
 H       -4.58834634    -0.19752175    -0.00000287
           8
 Thiourea
 S       -1.28775702    -0.00000001    -0.00000000
 N        1.11458185     1.14737812     0.03246758
 N        1.11458188    -1.14737811    -0.03246770
 C        0.38149406     0.00000002     0.00000007
 H        0.59635995     2.00034645    -0.09572013
 H        2.07234094     1.14734688    -0.28424263
 H        0.59635987    -2.00034638     0.09572021
 H        2.07234075    -1.14734712     0.28424329
           6
 (1E)-1,2-dichloroethene
Cl        2.15739395    -0.04172958     0.00000000
 C        0.49117139     0.44597634    -0.00000000
 H        0.33982149     1.51697082    -0.00000000
 C       -0.49117138    -0.44597631    -0.00000000
 H       -0.33982147    -1.51697079    -0.00000000
Cl       -2.15739395     0.04172957     0.00000000
          14
 (2E)-but-2-en-1,4-diol
 C        1.92007901     0.38233570     0.36164485
 C        0.58480507     0.33806378    -0.31636776
 C       -0.58480511     0.33806399     0.31636768
 C       -1.92007903     0.38233565    -0.36164492
 O       -2.74317556    -0.63111214     0.20173982
 H       -2.37453245     1.37680033    -0.20622697
 H       -1.79353324     0.24933962    -1.44781586
 O        2.74317565    -0.63111203    -0.20173979
 H        1.79353318     0.24933980     1.44781581
 H        2.37453231     1.37680044     0.20622681
 H        0.62064378     0.32589067    -1.40519459
 H       -0.62064378     0.32589150     1.40519448
 H       -3.63429430    -0.51350794    -0.13858795
 H        3.63429393    -0.51350890     0.13858954
          22
 (1R,3R)‐3‐methylcyclohexan‐1‐ol
 C       -1.21069451    -0.69495068     0.45861636
 C        0.27469024    -1.01321069     0.65284081
 C        1.18527296    -0.19042613    -0.27559969
 C        0.89802641     1.31184447    -0.10776604
 C       -0.58590875     1.63969226    -0.32644276
 C       -1.47803744     0.81068153     0.60776889
 H        0.53854170    -0.81062268     1.70010558
 H        0.43130710    -2.08475203     0.48464453
 H        0.93216010    -0.46643997    -1.30740815
 C        2.66279659    -0.51550411    -0.03709939
 H        1.51944400     1.89012145    -0.80255806
 H        1.19547495     1.62274317     0.90546251
 H       -0.85598667     1.41744497    -1.36571022
 H       -0.76907878     2.70900910    -0.17158339
 H       -2.53997617     1.01660581     0.41521139
 H       -1.29419406     1.09535836     1.65275999
 H       -1.79390533    -1.24089812     1.21814320
 O       -1.56333810    -1.16431119    -0.84307730
 H       -2.48079762    -0.92636774    -1.00642141
 H        3.30856570     0.04626022    -0.72103314
 H        2.96299865    -0.26009301     0.98678810
 H        2.86567434    -1.58183647    -0.18539097
          12
 (2E)‐but‐2‐enoic acid
 C        2.83107588    -0.12825195    -0.00000007
 C        1.39628714     0.29274121    -0.00000014
 C        0.35396303    -0.54323981     0.00000035
 C       -1.05851033    -0.12000066     0.00000006
 O       -1.99689184    -0.88148880    -0.00000023
 O       -1.22263764     1.22756651     0.00000009
 H        3.35219122     0.27342910    -0.87793358
 H        3.35219160     0.27343064     0.87793250
 H        2.93842164    -1.21600811     0.00000081
 H        1.20095244     1.36272594    -0.00000070
 H        0.48574694    -1.62082863     0.00000082
 H       -2.17885777     1.37329136    -0.00000002
           5
 Tribromomethane
 C       -0.00001350    -0.00001596     0.53295926
Br       -0.09740124     1.85608321    -0.03389175
Br       -1.55875939    -1.01239051    -0.03389270
Br        1.65616256    -0.84369037    -0.03389206
 H        0.00000925     0.00000759     1.61597654
          40
   Tributylamine
 N        0.00014395    -0.00124764    -0.27915891
 C       -0.45617144     1.32737480    -0.69168260
 C        1.37855223    -0.27124635    -0.69233981
 C       -0.92282790    -1.06078339    -0.69047845
 H       -0.37777308    -2.01066792    -0.67915776
 H       -1.26050711    -0.91702838    -1.73612539
 C       -2.13780092    -1.19759711     0.23365293
 C        2.10706796    -1.25154423     0.23353976
 H        1.92836067     0.67592626    -0.68543211
 H        1.42108947    -0.63926470    -1.73673739
 H       -1.55129204     1.33057535    -0.67947369
 H       -0.16369774     1.54697991    -1.73775263
 C        0.03359353     2.44890167     0.23095983
 C        3.55297419    -1.51599427    -0.20190596
 H        1.56535971    -2.20544557     0.27616866
 H        2.08748980    -0.84455579     1.25210033
 C        4.28985599    -2.48863379     0.72408388
 H        4.10053446    -0.56460795    -0.24251317
 H        3.55857760    -1.91130634    -1.22656524
 H        5.31871792    -2.65766313     0.39041803
 H        3.78640503    -3.46144804     0.75717703
 H        4.33059400    -2.10433816     1.74940799
 C       -3.09194517    -2.31583851    -0.20156949
 H       -2.69088953    -0.25015355     0.27394522
 H       -1.77760462    -1.38361815     1.25304243
 C       -4.30364280    -2.46392033     0.72383603
 H       -2.54409000    -3.26710921    -0.24093872
 H       -3.43591033    -2.12302177    -1.22660946
 H       -4.96623874    -3.26914757     0.39062239
 H       -4.89213816    -1.54003991     0.75575853
 H       -3.99227007    -2.69110985     1.74953771
 C       -0.46529563     3.83295990    -0.19997855
 H        1.13079608     2.45837123     0.26550405
 H       -0.30138338     2.22749959     1.25187895
 C        0.01539175     4.95726058     0.72275304
 H       -1.56329519     3.83053874    -0.23142913
 H       -0.13443470     4.03628788    -1.22731830
 H       -0.35638880     5.93273552     0.39308625
 H        1.10978620     5.00857712     0.74652674
 H       -0.32884205     4.79918929     1.75093776
           7
 Trichloroacetaldehyde
 C        0.82593639     0.00000322     1.33310193
 O        2.01672049     0.00000011     1.33232406
 C       -0.04076725    -0.00000026     0.04670409
Cl       -1.06840781    -1.46790008     0.13479500
Cl        0.93919368    -0.00001990    -1.41715651
Cl       -1.06838229     1.46791864     0.13477261
 H        0.19772884     0.00000975     2.24421583
          11
 Trichloroethylsilane
Cl       -0.21672960     1.66754488    -1.04665413
Si        0.05104796     0.00000001     0.13494999
Cl        1.99446914    -0.00000017     0.81787291
 C       -1.13480133    -0.00000010     1.57023219
 C       -2.62587747    -0.00000017     1.18920089
Cl       -0.21672970    -1.66754460    -1.04665448
 H       -0.88888790     0.87775352     2.18058922
 H       -0.88888780    -0.87775374     2.18058915
 H       -3.24879658    -0.00000025     2.08867210
 H       -2.88779250    -0.88414396     0.60103572
 H       -2.88779261     0.88414366     0.60103581
          15
 (Trichloromethyl)benzene
 C       -1.39044816    -1.16195899     0.00000026
 C       -0.69960135     0.05800769     0.00000035
 C       -1.42042498     1.25151234     0.00000027
 C       -2.81521683     1.22578950     0.00000016
 C       -3.49749727     0.01498482     0.00000010
 C       -2.77820706    -1.18099471     0.00000014
 C        0.81849299     0.01992574     0.00000007
Cl        1.58208864     1.64157342     0.00000223
Cl        1.41779089    -0.86174505     1.46212813
Cl        1.41779013    -0.86174092    -1.46213084
 H       -0.90255121     2.20101728     0.00000030
 H       -3.36282231     2.16240297     0.00000013
 H       -4.58242552    -0.00129809     0.00000002
 H       -3.29975041    -2.13234870     0.00000009
 H       -0.83677919    -2.09364825     0.00000027
           8
 Trichloromethylsilane
Si       -0.00002155    -0.00001091     0.31888879
Cl        1.42007976    -1.30155839    -0.40697034
Cl       -1.83730274    -0.57896394    -0.40685380
Cl        0.41718718     1.88065486    -0.40676034
 C        0.00011779    -0.00027138     2.17159589
 H        0.98008069     0.30718167     2.54731819
 H       -0.22348007    -1.00277386     2.54710698
 H       -0.75616278     0.69452795     2.54749417
          25
 Triethanolamine
 N        0.00019979     0.00066867     0.13845477
 C        1.12661016     0.84746058     0.52342851
 C        0.17051198    -1.39804445     0.52408930
 C       -1.29609173     0.55264293     0.52450311
 H       -0.24829939    -1.61351655     1.52233864
 C       -0.45543469    -2.34787184    -0.49468946
 H        1.23868271    -1.62811528     0.57950603
 O       -0.24899960    -3.66884405    -0.02261506
 H       -1.52854204    -2.12712495    -0.61052635
 H        0.01957988    -2.17999595    -1.47370295
 H       -0.65392346    -4.27933691    -0.64356401
 H       -1.27244577     1.02481419     1.52188527
 C       -1.80761024     1.56754797    -0.49539226
 H       -2.02888487    -0.25775213     0.58208283
 O       -3.05468919     2.04891709    -0.02257156
 H       -1.08086092     2.38706961    -0.61360919
 H       -1.90057416     1.07062359    -1.47350712
 H        0.79189662     1.88761788     0.57819377
 H        1.52272453     0.59322803     1.52184955
 C        2.26234857     0.77947581    -0.49503676
 O        3.30329737     1.61841528    -0.02271172
 H        2.60731572    -0.26040957    -0.61036705
 H        1.88007838     1.10686299    -1.47430045
 H       -3.38205913     2.70392340    -0.64389460
 H        4.03477076     1.57239339    -0.64325055
          22
   Triethylamine
 C       -0.58666912    -2.38349084    -0.44318130
 C       -0.79662476    -1.15437101     0.44387814
 N        0.00015050     0.00018287     0.02396181
 C        1.39852395    -0.11263837     0.44345919
 C        2.35823724     0.68384825    -0.44326745
 C       -0.60116664     1.26784554     0.44273080
 C       -1.77246345     1.69869249    -0.44282590
 H       -1.23024052    -3.20556706    -0.11253986
 H        0.44614944    -2.74418313    -0.41337130
 H       -0.82858191    -2.14612977    -1.48319774
 H       -1.85259295    -0.87237260     0.39340835
 H       -0.60069542    -1.41388953     1.50282823
 H        0.17071751     2.04146620     0.38921370
 H       -0.92183474     1.22982575     1.50239766
 H       -2.16096536     2.66845566    -0.11427689
 H       -2.60191289     0.98555970    -0.40872059
 H       -1.44841457     1.78602711    -1.48391584
 H        1.52557956     0.18614823     1.50259045
 H        1.68207835    -1.16816872     0.39226152
 H        3.39204305     0.53497850    -0.11400442
 H        2.15656621     1.75902789    -0.41128406
 H        2.27195140     0.35763762    -1.48376894
           9
 Trifluoroacetamide
 N       -1.64452811    -1.09992081     0.00000000
 C       -1.01692327     0.09905620     0.00000003
 O       -1.54570628     1.18452144     0.00000002
 C        0.53283851    -0.00070249     0.00000001
 F        0.96219886    -1.27957883     0.00000055
 F        1.02880053     0.59712630    -1.08053980
 F        1.02880065     0.59712726     1.08053921
 H       -2.65131701    -1.11667044    -0.00000003
 H       -1.12955574    -1.96246665     0.00000009
           8
 Trifluoroacetic acid
 C       -0.55290318    -0.01096594     0.00000003
 C        0.99034706    -0.12418253     0.00000010
 O        1.53020690     1.09900617     0.00000005
 O        1.58303283    -1.16248550     0.00000005
 F       -0.96618150     0.65203114     1.08314345
 F       -0.96618139     0.65202840    -1.08314514
 F       -1.09727182    -1.21780274     0.00000153
 H        2.49337292     0.99063000    -0.00000009
          15
 (Trifluoromethyl)benzene
 C       -0.84971729     1.21002374    -0.01885979
 H       -0.30095083     2.14455846    -0.03705147
 C       -2.24160642     1.20743194     0.00247247
 H       -2.78194612     2.14829849     0.00566736
 C       -2.93793937     0.00000520     0.01456532
 H       -4.02310030     0.00001018     0.02928665
 C       -2.24161774    -1.20742717     0.00247174
 H       -2.78196596    -2.14828907     0.00566601
 C       -0.84972733    -1.21003279    -0.01885952
 H       -0.30096969    -2.14457181    -0.03704936
 C       -0.15609091    -0.00000844    -0.02627290
 C        1.35052676    -0.00000365    -0.00331743
 F        1.85925539    -1.08343053    -0.61122877
 F        1.82842844     0.00016826     1.25471232
 F        1.85924537     1.08326899    -0.61151538
          13
 Trimethylaluminium
 C        0.75266706    -1.81660813    -0.00000021
Al       -0.00004389     0.00001797    -0.00000037
 C        1.19702596     1.56006334    -0.00000023
 C       -1.94963918     0.25652214     0.00000086
 H       -0.00287675    -2.60954696    -0.00003235
 H        1.39593455    -1.97838770    -0.87538850
 H        1.39587600    -1.97840654     0.87542808
 H        1.01571020     2.19801419     0.87544742
 H        2.26142854     1.30190393    -0.00004142
 H        1.01565222     2.19806490    -0.87539849
 H       -2.25844109     1.30735122     0.00006381
 H       -2.41136371    -0.21954432    -0.87546022
 H       -2.41138589    -0.21966024     0.87538646
          14
 Trimethylsilane
Si       -0.00001800    -0.00000551     0.35705247
 C       -1.76533776    -0.29049104    -0.23780313
 C        0.63109748     1.67402826    -0.23779034
 C        1.13427133    -1.38352147    -0.23779893
 H       -0.00001769    -0.00007363     1.85021264
 H       -2.15270640    -1.24975346     0.12131881
 H       -2.43967123     0.49398334     0.12147971
 H       -1.82024193    -0.29944211    -1.33201146
 H       -0.00572039     2.48921122     0.12157976
 H        1.64777501     1.86558089     0.12119822
 H        0.65042316     1.72600219    -1.33200131
 H        2.15862280    -1.23940369     0.12156213
 H        0.79201521    -2.35981723     0.12124353
 H        1.16965137    -1.42632190    -1.33200680
          33
 Undecanenitrile
 N       -6.83101622    -0.73695219     0.00000294
 C        0.49519249     0.51897783    -0.00000031
 C        1.75638095    -0.35266248    -0.00000172
 C       -0.80542454    -0.29276045    -0.00000149
 C        3.05821954     0.45700707     0.00000133
 C       -2.06600634     0.57985918    -0.00000132
 C        4.31909159    -0.41466655    -0.00000121
 C       -3.36068647    -0.23926373    -0.00000054
 C        5.62205403     0.39317255     0.00000309
 C       -4.61530625     0.65811708    -0.00000131
 C        6.87605361    -0.48646903    -0.00000012
 C       -5.85906746    -0.11121312     0.00000090
 H        0.51051209     1.18049310     0.87755659
 H        0.51051210     1.18049587    -0.87755513
 H        1.73988962    -1.01436313    -0.87738219
 H        1.73988847    -1.01436769     0.87737530
 H       -0.82245459    -0.95378432     0.87752135
 H       -0.82245396    -0.95378303    -0.87752531
 H        3.07427396     1.11884390    -0.87742834
 H        3.07427338     1.11883803     0.87743544
 H       -2.05234877     1.24048465    -0.87815732
 H       -2.05234819     1.24048517     0.87815428
 H        4.30335600    -1.07679923    -0.87732884
 H        4.30335465    -1.07680634     0.87732104
 H       -3.39134261    -0.89452309    -0.87804531
 H       -3.39134248    -0.89452142     0.87804547
 H        5.63779249     1.05414276    -0.87695671
 H        5.63779150     1.05413495     0.87696880
 H       -4.61359460     1.31320310     0.87949162
 H       -4.61359574     1.31320007    -0.87949649
 H        7.78926340     0.11718504     0.00000329
 H        6.90497556    -1.13405475    -0.88359016
 H        6.90497436    -1.13406292     0.88358397
          12
   Uracil
 O       -2.26074614    -0.99436962    -0.00000000
 O        2.31243349    -0.96867660    -0.00000001
 N        0.03445840    -0.95006982     0.00000001
 N       -1.17438831     1.01831172    -0.00000000
 C       -1.22190351    -0.37437299     0.00000000
 C        1.29330869    -0.31208768     0.00000000
 C       -0.00766947     1.73983534    -0.00000000
 C        1.20052905     1.14414976     0.00000001
 H        0.05008314    -1.96123390     0.00000001
 H       -2.07331363     1.47324995    -0.00000001
 H        2.11910276     1.71228331     0.00000001
 H       -0.13099058     2.81691631    -0.00000000
           8
     Urea
 N       -1.16088449     0.66589137    -0.04652487
 C       -0.00000075    -0.09509927     0.00000196
 N        1.16092754     0.66582820     0.04652943
 O       -0.00004055    -1.30800559    -0.00000017
 H       -1.98934958     0.12423055     0.14652037
 H       -1.14456315     1.56983061     0.40095410
 H        1.14461958     1.56975239    -0.40098164
 H        1.98934755     0.12411957    -0.14657683
          19
   Valine
 N        0.22701355     1.84723133     0.06907239
 C       -0.01828003     0.41744411     0.34449133
 C        1.28805782    -0.34690220    -0.00197472
 O        2.36965083     0.44091671    -0.00680559
 C       -1.28036605    -0.20375822    -0.30786573
 C       -1.62454439    -1.56580997     0.31661078
 C       -2.48999154     0.73785828    -0.19813696
 O        1.35178075    -1.52768571    -0.22170094
 H        2.01932566     1.34860963     0.13403629
 H        0.04101662     2.06136183    -0.90696684
 H       -0.38024722     2.43914863     0.62324231
 H       -0.12211798     0.33027285     1.43570435
 H       -1.05822639    -0.36001570    -1.37293997
 H       -2.50263502    -1.99707713    -0.17512075
 H       -0.79153018    -2.26148019     0.22655208
 H       -1.86858794    -1.44821926     1.38023673
 H       -2.33508089     1.69228409    -0.71027451
 H       -3.37282682     0.26802201    -0.64225461
 H       -2.72788579     0.95327682     0.85139885
          12
   Ethenyl acetate
 C        2.03732056     0.92733772     0.00000009
 H        3.00643649     0.43026662    -0.00000188
 H        1.94393191     1.56928309     0.88072489
 H        1.94392962     1.56928613    -0.88072222
 C        0.94188334    -0.10809465    -0.00000008
 O        1.09106824    -1.29917461    -0.00000005
 O       -0.27906190     0.50762140    -0.00000012
 C       -1.40410719    -0.28849397     0.00000015
 H       -1.19513161    -1.35108113     0.00000049
 C       -2.61186671     0.25776058    -0.00000001
 H       -3.48900382    -0.37604396     0.00000023
 H       -2.75264308     1.33214416    -0.00000038
           9
   Ethenyl formate
 H       -1.80000376    -1.40249162    -0.00000000
 C       -1.26357559    -0.44243573     0.00000000
 O       -1.77157918     0.64070513     0.00000001
 O        0.06405370    -0.70622444    -0.00000001
 C        0.93763588     0.36592388    -0.00000003
 H        0.45298764     1.33402839    -0.00000008
 C        2.24568713     0.15655264     0.00000002
 H        2.92545338     0.99859204     0.00000000
 H        2.66309877    -0.84332243     0.00000008
          21
  Ethenyl pivalate
 O        1.04871140    -0.30746924     0.00000066
 O        0.09541065     1.74381393    -0.00000103
 C       -1.33622256    -0.23035361    -0.00000009
 C       -1.39338083    -1.11643439     1.26375884
 C       -1.39337819    -1.11644146    -1.26375411
 C       -2.49912257     0.77235364    -0.00000413
 C       -0.02076413     0.54766902    -0.00000035
 C        2.31461319     0.23432241     0.00000148
 C        3.38166297    -0.55242073    -0.00000130
 H       -2.33589332    -1.67337305     1.27870688
 H       -1.34726092    -0.51053697     2.17461086
 H       -0.56902870    -1.83272172     1.28587831
 H       -2.33589094    -1.67337970    -1.27870126
 H       -0.56902642    -1.83272937    -1.28586763
 H       -1.34725576    -0.51054927    -2.17460948
 H       -3.45211703     0.23384377    -0.00000383
 H       -2.46546794     1.41722097    -0.88187282
 H       -2.46547002     1.41722575     0.88186111
 H        2.33310608     1.31712136     0.00000449
 H        3.29535216    -1.63259270    -0.00000455
 H        4.37185493    -0.11581862    -0.00000028
          12
 (2Z)-1,3-dichlorobut-2-ene
Cl        1.71813992     1.10403481    -0.08400792
Cl       -2.56512154     0.03725209    -0.33556554
 C       -0.09728683    -0.82616201     0.46080131
 C        1.14684911    -0.55520383     0.06364485
 C       -1.15621479     0.15042422     0.82448479
 C        2.18757524    -1.57069090    -0.29065299
 H       -0.37259561    -1.87628549     0.51930750
 H       -0.80875981     1.18013897     0.78517304
 H       -1.58432821    -0.06025963     1.80561369
 H        2.52681463    -1.43180888    -1.32268688
 H        3.06618866    -1.47197925     0.35554901
 H        1.78347816    -2.58083838    -0.18561656
           9
 (1Z)-1,3-dichloroprop-1-ene
Cl        2.31713892    -0.31285252     0.22394411
Cl       -2.18769083    -0.52210388     0.02077205
 C        0.86129949     0.11467072    -0.78699092
 C        0.00372807     1.10087642    -0.07604793
 C       -1.26151319     0.92746465     0.29578075
 H        1.26697475     0.52439413    -1.71339949
 H        0.34002507    -0.81782414    -0.99283096
 H        0.45920059     2.05804831     0.16472755
 H       -1.83681983     1.68965817     0.80475608
           9
 (1Z)-1-chloroprop-1-ene
Cl       -1.30924457    -0.26646225    -0.00000000
 C        1.90103855    -0.75120655     0.00000000
 C        1.27648848     0.60826607    -0.00000000
 C       -0.01696044     0.91259943     0.00000000
 H        2.54274850    -0.88109470     0.87976675
 H        2.54274840    -0.88109476    -0.87976681
 H        1.14985707    -1.54270083     0.00000007
 H        1.95496160     1.46021153    -0.00000000
 H       -0.39537213     1.92601291     0.00000000
           9
 (1Z)-1-fluoroprop-1-ene
 F       -1.32213116    -0.52424731    -0.00000000
 C        1.59071615    -0.52547159     0.00000000
 C        0.68890826     0.67278826    -0.00000000
 C       -0.63578325     0.62835704     0.00000000
 H        2.24456001    -0.52779966     0.88025385
 H        2.24456000    -0.52779967    -0.88025385
 H        1.01288996    -1.45186105     0.00000001
 H        1.13981619     1.66090296    -0.00000000
 H       -1.29143695     1.49326923     0.00000000
           8
 (2Z)-but-2-enedinitrile
 N        2.16675823     1.01161953    -0.00000000
 N       -2.16675391     1.01162371     0.00000000
 C        0.67221361    -1.09096179     0.00000000
 C       -0.67221482    -1.09096179    -0.00000000
 C        1.47637085     0.08147627     0.00000001
 C       -1.47637425     0.08147373    -0.00000000
 H        1.20634369    -2.03602593     0.00000001
 H       -1.20634889    -2.03602376    -0.00000001
          10
     Prop-2-en-1-ol
 C        1.84332993     0.03128628     0.26965419
 C        0.70317952     0.21580392    -0.39028292
 C       -0.55750207    -0.56297043    -0.14175574
 O       -1.65901590     0.28252966     0.16718303
 H       -1.40379346     0.81750147     0.92528743
 H       -0.85822804    -1.10318743    -1.04780940
 H       -0.38643609    -1.31388469     0.64585651
 H        2.73185258     0.61872745     0.06188577
 H        1.93508220    -0.72786053     1.04260385
 H        0.62851825     0.98588977    -1.15697479
          13
           Butanal
 C        2.41274317     0.09495940     0.00006566
 H        2.68042408    -0.49455126     0.88437025
 H        3.03646674     0.99408638    -0.00055008
 H        2.68083343    -0.49596769    -0.88318639
 C        0.92489003     0.45599375    -0.00044830
 H        0.68541243     1.07399155     0.87179262
 H        0.68574427     1.07240330    -0.87393122
 C        0.01816388    -0.77459441     0.00051385
 H        0.21373107    -1.41920586     0.87187548
 C       -1.46063900    -0.46365190    -0.00037141
 H        0.21422028    -1.42096388    -0.86939484
 O       -1.93067505     0.64499468     0.00032632
 H       -2.12098954    -1.36283124    -0.00329492
          14
           3,4-Dihyrdro-2H-pyran
 O       -1.39936412     0.07722658     0.10035666
 C       -0.59499191     1.18766031    -0.29981145
 C       -0.76239201    -1.12313572     0.07571848
 C        0.80258479     1.13739100     0.31469697
 H       -0.52371763     1.18906911    -1.39781778
 H       -1.14676597     2.07872040     0.01086803
 C        1.51703475    -0.15051899    -0.12502868
 H        1.36430357     2.02997005     0.01966124
 H        0.70668518     1.15570509     1.40632287
 C        0.55293747    -1.30699667    -0.05962193
 H        1.92424541    -0.03467022    -1.13986469
 H        2.38197677    -0.34025750     0.52260313
 H        0.93187465    -2.32271306    -0.08369741
 H       -1.47061132    -1.93808817     0.18899127
          16
            3-Methyl-2-butanone
 C        1.62051016     0.93846405     0.51896684
 C        0.68450717    -0.26831730     0.40133402
 C       -0.72734426     0.16359400    -0.01159153
 C       -1.87763725    -0.67728879     0.51615306
 H       -1.68053785    -1.74676727     0.38693648
 H       -1.98471272    -0.50424013     1.59419331
 H       -2.80678589    -0.40225944     0.01516935
 H        0.61494355    -0.78236962     1.36892306
 C        1.20410124    -1.28266857    -0.64030969
 O       -0.91348711     1.11626382    -0.73297309
 H        1.63665842     1.49551998    -0.42108366
 H        1.28924781     1.62450988     1.30458369
 H        2.63918791     0.61538845     0.75515648
 H        1.27790928    -0.81103258    -1.62541277
 H        2.19873749    -1.64067929    -0.35728345
 H        0.54762763    -2.15429226    -0.72991680
          16
          Pentanal
 C        0.71726248    -0.88698726     0.00001285
 C       -0.40903588     0.14575965     0.00006515
 C       -1.80460186    -0.48748922    -0.00003781
 C        2.10878082    -0.29755042    -0.00001127
 C       -2.92903666     0.55249913    -0.00000983
 O        2.35759112     0.88062760    -0.00002058
 H        0.65027873    -1.55815003     0.87059125
 H        0.65018150    -1.55811880    -0.87058439
 H       -0.29502406     0.79890931     0.87338345
 H       -0.29494221     0.79902030    -0.87316098
 H       -1.90899117    -1.14050367    -0.87712103
 H       -1.90911377    -1.14057674     0.87698233
 H        2.92934513    -1.05333057    -0.00000760
 H       -2.87014180     1.19773059     0.88350793
 H       -2.87028190     1.19771465    -0.88354783
 H       -3.91420343     0.07561181     0.00005615
          16
   Propoxyethylene
 C        2.84202168    -0.52304360     0.00007419
 H        3.80643800    -0.00726711    -0.00052729
 C        1.68449700     0.47950899    -0.00016644
 H        2.81084789    -1.16983291    -0.88374998
 H        2.81133203    -1.16868185     0.88473841
 H        1.74524886     1.13101837    -0.87932021
 C        0.32908327    -0.21272375     0.00001803
 H        1.74530510     1.13139038     0.87871142
 H        0.21452929    -0.85361959    -0.88710137
 H        0.21472933    -0.85352766     0.88724444
 O       -0.68128563     0.78623084     0.00008377
 C       -1.96524177     0.36904979     0.00002508
 C       -2.43620966    -0.87904929    -0.00005280
 H       -2.62952138     1.22923094     0.00005424
 H       -1.80659957    -1.75880633    -0.00006695
 H       -3.50733441    -1.03423686    -0.00009835
          16
            3,3-Dimethyloxetane
 C        0.46589599     0.00211493     0.00002249
 C       -0.69057227     0.03411920    -1.03514753
 C       -0.69059264     0.03450739     1.03513710
 C        1.27029558    -1.29637115     0.00016219
 C        1.37317788     1.22958155    -0.00015519
 H        0.61162666    -2.17101025     0.00031909
 H        1.91430603    -1.36020955    -0.88459126
 H        1.91448048    -1.35999373     0.88480322
 H        0.79012698     2.15632386    -0.00040948
 H        2.02092730     1.24025256     0.88412650
 H        2.02113982     1.23986132    -0.88428097
 O       -1.69013234    -0.00173963    -0.00001066
 H       -0.75864169    -0.83362691     1.70421662
 H       -0.75461792     0.95193568     1.63653367
 H       -0.75461038     0.95131112    -1.63690281
 H       -0.75858427    -0.83428953    -1.70387241
          16
          2-(Ethenyloxy)propane
 C       -1.98635098    -1.00206987    -0.06282369
 C       -0.93125942     0.02453112     0.32915482
 H       -2.06690980    -1.06679892    -1.15238419
 H       -2.96339925    -0.71942791     0.33999024
 H       -1.72167936    -1.99068413     0.32121128
 C       -1.24565087     1.42746529    -0.19050228
 H       -1.33118616     1.41658375    -1.28170223
 H       -0.45466804     2.13226947     0.08281862
 H       -2.18867083     1.79178687     0.22947750
 O        0.31176235    -0.44258210    -0.20770944
 H       -0.84385727     0.05474970     1.42673506
 C        1.43961730     0.04479788     0.36077364
 C        2.64209810    -0.06438963    -0.19844602
 H        1.30124341     0.50968726     1.33836211
 H        2.77581515    -0.52475045    -1.17012632
 H        3.51639109     0.29674936     0.32642605
          18
        2-Pentanol
 C       -2.84655575     0.20574344    -0.18825209
 C       -1.49720437    -0.30582127     0.32398262
 H       -2.87231174     0.22827259    -1.28384012
 H       -3.04835836     1.22336257     0.16556760
 H       -3.66933036    -0.43248012     0.14952505
 C       -0.31593707     0.56194885    -0.12260618
 H       -1.32701635    -1.33200585    -0.01880480
 H       -1.51364623    -0.35087131     1.42118765
 H       -0.31480345     0.65004046    -1.22059327
 C        1.04786518     0.01894022     0.32482810
 H       -0.43587037     1.58398799     0.26194151
 O        1.26859156    -1.30596161    -0.15659300
 H        1.03881869    -0.09434631     1.41700416
 C        2.20087414     0.94477009    -0.06711379
 H        2.23109763     1.08745311    -1.15510420
 H        3.15654324     0.51610368     0.24710411
 H        2.09310273     1.93238071     0.39337221
 H        1.32836175    -1.25951633    -1.11694208
          18
             2-Methyl-2-butanol
 C       -2.17214166    -0.01398319     0.02027678
 C       -0.88338900    -0.73450155     0.42753522
 C        0.42125374    -0.00739715     0.02851478
 C        1.63472033    -0.86315865     0.42094722
 H       -2.31700679     0.91167962     0.58549884
 H       -2.14596516     0.24305273    -1.04223659
 H       -3.04534419    -0.64858672     0.20060703
 C        0.52465861     1.38189501     0.66415378
 H        1.58055661    -1.85363447    -0.04761231
 H        2.56013345    -0.38085694     0.09278476
 H        1.68647758    -1.01317015     1.50443138
 H       -0.87439593    -0.91156546     1.51060769
 H       -0.86448376    -1.73011288    -0.03918739
 H       -0.28300091     2.03009308     0.31628930
 H        0.47486976     1.31561168     1.75528434
 H        1.47323931     1.85071693     0.38736032
 O        0.43907450     0.22918998    -1.38553505
 H        0.44102645    -0.62698248    -1.82605675
          18
   1-Methoxybutane
 C       -0.67468351     0.41728158     0.00024606
 O       -1.75268087    -0.49176483    -0.00036051
 H       -0.72865176     1.07442186     0.88708507
 H       -0.72794558     1.07490338    -0.88628955
 C        0.63105218    -0.36656289     0.00037536
 H        0.64488968    -1.02243791     0.87969801
 C        1.86740509     0.53871567    -0.00025540
 H        0.64452379    -1.02319344    -0.87837295
 C        3.18153792    -0.24833847    -0.00002835
 H        1.83713556     1.19909290     0.87668338
 H        1.83705398     1.19818689    -0.87788454
 H        3.25656080    -0.89176936     0.88360090
 H        4.04770906     0.42089647     0.00010206
 H        3.25692514    -0.89178066    -0.88362848
 C       -3.00559174     0.14217110     0.00002482
 H       -3.77055099    -0.63888948    -0.00073720
 H       -3.14571032     0.77631675    -0.89088016
 H       -3.14597251     0.77472760     0.89202877
          19
        2-Hexanone
 C        3.15622819     0.37578627     0.16484412
 C        1.72567462    -0.00002323     0.56143987
 H        3.69476892     0.83490558     0.99997102
 H        3.15899922     1.09012175    -0.66578473
 H        3.72533911    -0.50496350    -0.15453905
 H        1.18998190     0.89635690     0.89222589
 H        1.75140218    -0.68631627     1.41932367
 C        0.94518842    -0.65434365    -0.58575960
 H        0.90879021     0.03468403    -1.43688536
 C       -0.48730854    -1.04172270    -0.20973463
 H        1.47903933    -1.55164926    -0.92300588
 C       -1.44109803     0.14178276    -0.06659600
 H       -0.51378207    -1.63016188     0.71806197
 H       -0.92520696    -1.69925589    -0.97540556
 C       -2.80783507    -0.16774360     0.52284206
 O       -1.13635634     1.26046602    -0.41111357
 H       -2.70003641    -0.43299865     1.58140385
 H       -3.26547140    -1.02953537     0.02516880
 H       -3.45761356     0.70406402     0.43575546
          19
        3,3-Dimethyl-2-butanone
 C       -0.63715996    -0.04906121    -0.00749557
 C        0.88995445     0.17697277    -0.01753864
 C       -1.34628437     1.26323470    -0.37388956
 C       -1.03612150    -1.15980982    -0.99965625
 C       -1.03628167    -0.46674733     1.42805812
 C        1.80360032    -1.04234398    -0.00872105
 O        1.36038848     1.29157237    -0.02367770
 H       -2.43228419     1.13209816    -0.32270092
 H       -1.05675753     2.06792641     0.30484336
 H       -1.08669004     1.58171481    -1.38791131
 H       -2.12378059    -1.28762565    -0.99527897
 H       -0.59091655    -2.12543164    -0.74273239
 H       -0.73695696    -0.90816539    -2.02296191
 H       -0.75984909     0.30486623     2.15348043
 H       -2.12082688    -0.60925022     1.48385619
 H       -0.56372467    -1.40608463     1.73187895
 H        1.45744804    -1.82129151     0.67621010
 H        1.83203485    -1.48562298    -1.01078813
 H        2.81257010    -0.72728416     0.26073548
          19
        3-Hexanone
 C       -3.11092375     0.09995686    -0.00080200
 C       -1.77380722     0.83805149     0.00021362
 H       -3.20152982    -0.54310153     0.87835175
 H       -3.94444660     0.80821990    -0.00053566
 H       -3.20100485    -0.54176345    -0.88099737
 H       -1.68782164     1.50186278     0.87183836
 C       -0.56378855    -0.09163155     0.00040273
 H       -1.68694505     1.50284242    -0.87057535
 C        0.80491708     0.58135644     0.00070060
 H        0.85353928     1.25029200     0.87253737
 C        1.97973379    -0.39751061    -0.00023465
 H        0.85334719     1.25179595    -0.86999549
 H        1.89578675    -1.05486813     0.87182083
 H        1.89516505    -1.05388237    -0.87297969
 C        3.33772087     0.30989927    -0.00053204
 H        3.45714143     0.94700834     0.88337757
 H        4.15944703    -0.41297491    -0.00139017
 H        3.45605424     0.94793212    -0.88391959
 O       -0.68504702    -1.29546651     0.00034434
          19
           2-Methyl-3-pentanone
 C       -2.78824851    -0.10956276     0.00919503
 C       -1.44376453    -0.52025252     0.60444476
 H       -2.94104973     0.96804867     0.10644980
 H       -3.61072977    -0.62612328     0.51220376
 H       -2.83196483    -0.34710498    -1.05726085
 H       -1.41091556    -0.31703770     1.68525051
 C       -0.25127966     0.19592654    -0.01546737
 H       -1.27676337    -1.60301078     0.51908406
 C        1.13959085    -0.29304323     0.40491130
 H        1.04480636    -0.82793247     1.35848922
 C        2.10899938     0.88380213     0.56478750
 C        1.63987352    -1.29178088    -0.65952453
 O       -0.38855940     1.09269380    -0.81662690
 H        1.79435000     1.55380303     1.37118431
 H        2.14486719     1.46760370    -0.35847360
 H        3.11727118     0.52537823     0.79471715
 H        0.95848279    -2.14114656    -0.77628572
 H        2.62184994    -1.68601574    -0.38003034
 H        1.73220456    -0.79509419    -1.63040962
          16
    Phenylmethanol
 C        0.00683823     1.05205615     0.15191292
 C        1.36494368     1.34341389     0.04821849
 C       -0.43883885    -0.27270394     0.12136873
 C        2.29538590     0.31381460    -0.08365403
 C        1.85881157    -1.00935856    -0.11643268
 C        0.49942502    -1.29816559    -0.01960576
 H       -0.72314816     1.84838395     0.25267494
 H        1.69784371     2.37660902     0.07145776
 H        3.35352484     0.54121077    -0.16511410
 H        2.57597590    -1.81688954    -0.22672043
 H        0.16260620    -2.33110826    -0.05666271
 C       -1.91506516    -0.59061403     0.25998593
 O       -2.76837592     0.41457245    -0.25988954
 H       -2.12404607    -1.57247145    -0.19363059
 H       -2.18447620    -0.67077511     1.32072121
 H       -2.53808535     0.54116788    -1.18590538
          16
    2-Methylphenol
 C       -0.47708306     0.69807511     0.00000634
 C        0.75310877     1.35406858    -0.00001015
 C       -0.54858775    -0.70468271     0.00001393
 C        1.93658080     0.61832559    -0.00001803
 C        1.88893197    -0.77166776     0.00000556
 C        0.65091246    -1.41503240     0.00002237
 O       -1.66381038     1.37482585     0.00000823
 H        0.78149046     2.44151631     0.00000066
 H        2.88988868     1.13699567    -0.00004285
 H        2.80457976    -1.35311450    -0.00001099
 H        0.60971245    -2.50089690     0.00005144
 C       -1.89046679    -1.38954421    -0.00002836
 H       -1.77341712    -2.47624444    -0.00017012
 H       -2.48281059    -1.10641837     0.87722021
 H       -2.48280243    -1.10610042    -0.87717128
 H       -1.48597961     2.32024313     0.00009155
          16
    3-Methylphenol
 C        2.55880923     1.01096738     0.01017073
 C        1.23946622     0.27595792    -0.01010688
 C        0.03766041     0.98293951    -0.00867239
 C        1.20257128    -1.12408066    -0.00744869
 C       -1.18547819     0.30940306     0.00108485
 C       -0.01665987    -1.79341807     0.00232244
 O       -2.31778641     1.06908664     0.00078370
 C       -1.21652172    -1.08585829     0.00711349
 H        3.32339516     0.47284049    -0.55826322
 H        2.93452689     1.11987105     1.03519843
 H        2.46438717     2.01595455    -0.41070156
 H        0.02981289     2.06824959    -0.01662832
 H        2.13099954    -1.68671960    -0.01475792
 H       -0.03858630    -2.87888979     0.00215660
 H       -3.08501290     0.48861473     0.00559312
 H       -2.16868200    -1.61071156     0.01088641
          18
     Bicyclo[2.2.1]heptan-2-one
 C        1.59641721     0.07599109     0.88447418
 C        0.80594629     1.35916381     0.46966983
 C        1.01873029    -1.01187157    -0.05188363
 H        1.46066656    -0.17724343     1.93995470
 H        2.66976051     0.20422850     0.71693181
 C       -0.12611304     0.85755040    -0.67376866
 H        1.47590676     2.13156543     0.08112381
 H        0.24288997     1.80206104     1.29532300
 C        0.76670816    -0.20627394    -1.34982474
 H        1.68034329     0.21740362    -1.77799975
 H        0.24792715    -0.78195527    -2.12312111
 C       -0.42524333    -1.32026197     0.39489861
 H        1.65166129    -1.89512686    -0.15480325
 C       -1.16829885    -0.02348314     0.01517126
 H       -0.54303015    -1.54709647     1.45868392
 H       -0.85845741    -2.15455611    -0.16997304
 O       -2.32217547     0.23694348     0.23490136
 H       -0.56090583     1.64540188    -1.28801699
          18
       8-Oxatricyclo[3.2.1.0(1,5)]octane
 C       -1.08443039     1.25638949     0.32467248
 C        0.26368490     0.73310064    -0.09899564
 C       -1.99843025     0.00005549     0.14253866
 H       -1.44823333     2.11368860    -0.25082819
 H       -1.03636577     1.56278409     1.37687638
 C        0.26365381    -0.73313524    -0.09903507
 C       -1.08453082    -1.25636938     0.32448332
 H       -1.03651836    -1.56284818     1.37665573
 H       -1.44835818    -2.11356226    -0.25114908
 H       -2.40979256     0.00026354    -0.86884738
 H       -2.84001280     0.00006035     0.84038342
 C        1.72135368    -0.78815856     0.40068507
 C        1.72149512     0.78809417     0.40039326
 H        1.81588838     1.20362235     1.40670841
 H        2.42913205     1.28762880    -0.26541194
 H        2.42921474    -1.28821421    -0.26448444
 H        1.81506380    -1.20314641     1.40728486
 O        0.25695519     0.00000012    -1.33038473
          22
          Heptanal
 C       -4.28214754    -0.55627716    -0.00050130
 H       -5.23291217    -0.01373270    -0.00035219
 H       -4.26805246    -1.20346008    -0.88468368
 C       -3.08882680     0.40407890     0.00079866
 H       -4.26871641    -1.20515276     0.88244079
 H       -3.14775962     1.06335351    -0.87561501
 H       -3.14826018     1.06165665     0.87846814
 C       -1.73577467    -0.31656672     0.00039239
 H       -1.67577592    -0.97603399    -0.87674227
 C       -0.53553491     0.63693672    -0.00023862
 H       -1.67501712    -0.97579064     0.87760711
 H       -0.59632675     1.29629355    -0.87779259
 H       -0.59565726     1.29678751     0.87703613
 C        0.81293870    -0.09121589    -0.00050667
 H        0.88265199    -0.75031240    -0.87387965
 C        2.00769246     0.86187389    -0.00042811
 H        0.88290830    -0.75045981     0.87270761
 H        1.98723481     1.53572517    -0.87124442
 H        1.98653844     1.53635677     0.86988391
 C        3.35554031     0.17839939     0.00035844
 O        3.52306641    -1.01407107     0.00015944
 H        4.22601905     0.87613884     0.00112651
          22
       2,2-Dimethyl-3-pentanone
 C       -2.92302584    -0.20843706     0.08383040
 C       -1.51375900    -0.75868631    -0.13120188
 H       -3.66647620    -1.00574412    -0.00643420
 H       -3.15102046     0.56850642    -0.64924105
 H       -3.02052528     0.24333908     1.07500649
 H       -1.43813286    -1.24736234    -1.11239157
 H       -1.27816700    -1.54489300     0.59644844
 C       -0.43414726     0.32153353    -0.07720561
 O       -0.73729580     1.49355500    -0.07488612
 C        1.04592242    -0.11656672     0.00359249
 C        1.94414111     1.06051821    -0.40800152
 C        1.33090299    -1.33464024    -0.89647103
 C        1.32786272    -0.48532648     1.48030867
 H        1.77839508     1.33574580    -1.45425095
 H        2.99850084     0.78972998    -0.28889415
 H        1.73520777     1.94290732     0.19954674
 H        1.13632046     0.36620708     2.14054723
 H        2.37798145    -0.77433185     1.59649402
 H        0.71387588    -1.32596213     1.81926281
 H        1.10398948    -1.11928284    -1.94628276
 H        0.75700404    -2.21660627    -0.59814974
 H        2.39216281    -1.59852961    -0.83627493
          22
       2,4-Dimethyl-3-pentanone
 C       -2.35491732     0.94040948     0.26412961
 C       -1.30084037     0.11299890    -0.47662583
 C       -1.80334331    -1.32047621    -0.75612260
 C       -0.00034805     0.00880206     0.32600820
 C        1.29976475    -0.13150685    -0.47184517
 O        0.00034949     0.03663593     1.53637012
 H        1.06651900    -0.63340291    -1.41991225
 C        1.80972375     1.28845747    -0.80214572
 C        2.34932326    -0.93663825     0.29944389
 H        2.01490897    -1.96412749     0.47243554
 H        3.29238621    -0.97301334    -0.25497695
 H        2.53263959    -0.48076423     1.27562937
 H       -2.53883983     0.51812444     1.25520038
 H       -2.02431906     1.97436174     0.40217535
 H       -3.29688982     0.95418900    -0.29314837
 H       -2.04480242    -1.82846121     0.18312935
 H       -2.70798305    -1.29194797    -1.37128810
 H       -1.05727538    -1.92212928    -1.28541047
 H       -1.06887269     0.58148450    -1.44204289
 H        2.71517120     1.23322791    -1.41430426
 H        1.06741609     1.87417480    -1.35420586
 H        2.05198270     1.82875052     0.11866145
          17
             (Ethenyloxy)benzene
 O        1.36919610    -0.62858726    -0.12995192
 C        0.05173051    -0.25398952    -0.05960743
 C       -0.88425679    -1.28718541     0.01771606
 C       -0.36615971     1.07700310    -0.10418795
 C       -2.23984566    -0.98437570     0.06246678
 C       -1.72961607     1.36566259    -0.04946519
 C       -2.67012420     0.34308218     0.03526416
 C        2.32681905     0.22617328     0.33496182
 C        3.57821794     0.18514401    -0.10729989
 H       -0.52841542    -2.31099847     0.04452439
 H        0.36105385     1.87434919    -0.20478537
 H       -2.96414554    -1.79038606     0.12425866
 H       -2.05302738     2.40124212    -0.08501043
 H       -3.72882594     0.57564684     0.07384250
 H        1.99521378     0.89697225     1.12443301
 H        3.87845565    -0.49272288    -0.89727864
 H        4.32825241     0.82641178     0.33636190
          19
     2-Ethylphenol
 C        0.54636253     1.47214320     0.18826883
 C       -0.36882903     0.42267144     0.27213032
 C        0.11976354    -0.88222179     0.09120525
 C        1.89995485     1.25511828    -0.06853685
 C        2.36107499    -0.04545263    -0.24433761
 C        1.47117291    -1.11419647    -0.16311686
 H        0.18343661     2.48647994     0.33222506
 C       -1.83739771     0.66403947     0.53426866
 H        2.58517422     2.09397703    -0.12626138
 H        3.41092421    -0.23603247    -0.44262378
 H        1.82409045    -2.13453727    -0.29672828
 O       -0.78460141    -1.90428482     0.17916373
 H       -2.19782771    -0.05481447     1.27843704
 H       -1.95961862     1.66247934     0.96861005
 C       -2.70514217     0.54578933    -0.73217683
 H       -2.62441720    -0.45587927    -1.16246884
 H       -3.75862647     0.73353630    -0.50010576
 H       -2.38998197     1.26879393    -1.49145234
 H       -0.32591443    -2.74037179     0.05306424
          19
     3-Ethylphenol
 C       -0.53313760     1.44125071     0.13573966
 C       -0.85000295     0.09042949     0.32495593
 C        0.16893384    -0.85935056     0.24907378
 C        0.77824625     1.82435125    -0.12753586
 C        1.79353994     0.87422331    -0.20561471
 C        1.48422077    -0.47385034    -0.01556376
 H       -1.31591150     2.19106165     0.19941451
 C       -2.27922816    -0.34097991     0.57091969
 H        1.01857587     2.87355946    -0.26946371
 H        2.81866171     1.17525294    -0.40736560
 O        2.42640839    -1.45795124    -0.07245531
 H       -2.28890891    -1.23376440     1.20660553
 H       -2.80743801     0.44448861     1.12364503
 C       -3.03903042    -0.64027136    -0.73407575
 H       -2.54973178    -1.44276307    -1.29511150
 H       -4.06894535    -0.94811089    -0.52610124
 H       -3.07089952     0.24347933    -1.37924620
 H       -0.04090528    -1.91413860     0.39763659
 H        3.28346141    -1.06146255    -0.25643872
          19
             2,4-Dimethylphenol
 C        1.75250034     1.86801988     0.00004406
 C        0.70818171     0.78192706     0.00004993
 C        1.10032666    -0.56718157    -0.00021987
 C       -0.65509984     1.06278188     0.00054400
 O        2.44371769    -0.82144285    -0.00044376
 C        0.14630146    -1.58009428     0.00007614
 C       -1.63705049     0.06329829     0.00063964
 C       -1.21179218    -1.26338346     0.00058839
 C       -3.10406068     0.42282941    -0.00088934
 H        1.28711696     2.85698640    -0.00122120
 H        2.40415374     1.79407181     0.87782098
 H        2.40561534     1.79253044    -0.87649829
 H       -0.96461864     2.10576682     0.00097505
 H        2.58167449    -1.77344856    -0.00052461
 H        0.46446723    -2.62041289     0.00016839
 H       -1.94442197    -2.06536896     0.00097714
 H       -3.37785295     0.99782808    -0.89343702
 H       -3.73157963    -0.47255670     0.02115982
 H       -3.37004047     1.03654679     0.86770483
          19
             2,5-Dimethylphenol
 C        0.67388478     1.04130773    -0.00025621
 C       -0.68681307     0.74799374    -0.00002602
 C        1.63208719     0.02149622    -0.00029558
 C        1.18673894    -1.29915149    -0.00028066
 C        3.10409165     0.35790023     0.00041777
 C       -0.17931338    -1.58479827    -0.00003496
 C       -1.14338411    -0.58084342     0.00010785
 C       -2.62079838    -0.87436110     0.00022312
 O       -1.64110602     1.72593033    -0.00001854
 H        0.99349835     2.08248585    -0.00044687
 H        1.90787163    -2.11070339    -0.00045551
 H        3.38190310     0.94065510     0.88646394
 H        3.37916971     0.95698373    -0.87545129
 H        3.71682751    -0.54732238    -0.00872682
 H       -0.50759853    -2.62079505    -0.00004442
 H       -3.11441613    -0.44241613    -0.87758968
 H       -3.11461036    -0.44055005     0.87698950
 H       -2.80306204    -1.95216774     0.00130363
 H       -1.20876299     2.58533093    -0.00002539
          19
             3,4-Dimethylphenol
 C       -1.15878928     0.58031386     0.00004264
 C       -0.73889982    -0.76634876     0.00007300
 C        0.62179234    -1.06465062     0.00004300
 C       -0.18483673     1.57791418     0.00009549
 C        1.17634861     1.28032673     0.00011244
 C        1.58248839    -0.05165734     0.00003784
 O        2.89426805    -0.42766635    -0.00014396
 H        3.44507012     0.36105044    -0.00028153
 C       -1.75048786    -1.88698587     0.00003453
 C       -2.62465323     0.94066707    -0.00017832
 H       -0.49514560     2.61929685     0.00001110
 H        0.95997117    -2.09597109    -0.00010882
 H        1.91383423     2.07933642     0.00010134
 H       -1.25935894    -2.86314367    -0.00222549
 H       -2.40326585    -1.84112751     0.88012837
 H       -2.40610195    -1.83829035    -0.87773947
 H       -2.76050436     2.02549962    -0.00046724
 H       -3.14534720     0.54102724    -0.87931181
 H       -3.14546728     0.54154205     0.87907497
          19
             3,5-Dimethylphenol
 C       -1.21391631    -0.72339692     0.00840144
 C       -2.51339814    -1.49337632    -0.00932478
 C        0.01166010    -1.40298486     0.00890384
 C       -1.21569349     0.66831093     0.00573262
 C        1.22264998    -0.71357882     0.00127127
 C       -0.00822116     1.37166611    -0.00106866
 C        2.54033932    -1.45206961    -0.00355539
 C        1.20367308     0.68563935    -0.00356821
 O       -0.07923146     2.73372857    -0.00145642
 H       -3.35555727    -0.86443243     0.29171223
 H       -2.73144954    -1.87800352    -1.01326022
 H       -2.47439772    -2.35619991     0.66331847
 H        0.01797383    -2.48961509     0.01690096
 H       -2.14477517     1.22875443     0.01091318
 H        3.10646699    -1.25110249    -0.92070818
 H        3.17361828    -1.14576512     0.83674922
 H        2.39035317    -2.53257636     0.06539293
 H        2.13951356     1.24170973    -0.00496761
 H        0.81311336     3.09341834    -0.00380873
          10
    1,2-Ethanediol
 C       -0.70225027    -0.64028322    -0.28034599
 O       -1.33473587     0.55324604     0.17250868
 C        0.70990277    -0.60966344     0.28575614
 O        1.41036662     0.53387472    -0.15561335
 H       -0.65363405    -0.66782602    -1.37860798
 H       -1.23635584    -1.53766646     0.06920189
 H       -2.13044884     0.69850286    -0.34471418
 H        1.26755518    -1.48916151    -0.05345496
 H        0.65268784    -0.64791876     1.38610558
 H        0.80877055     1.27359185    -0.01108746
          10
 (Methylperoxy)methane
 O        0.54132546    -0.48152685     0.32759898
 C        1.62386898     0.15226424    -0.31647182
 O       -0.54132544     0.48152640     0.32759954
 C       -1.62386897    -0.15226382    -0.31647198
 H        2.44011062    -0.57639808    -0.27945080
 H        1.39326492     0.39294466    -1.36250182
 H        1.92568949     1.06551632     0.21090049
 H       -2.44010965     0.57639968    -0.27945261
 H       -1.39326404    -0.39294536    -1.36250152
 H       -1.92569162    -1.06551498     0.21090075
          11
    Propanoic acid
 C        0.76350325    -0.76980615    -0.00000119
 C       -0.48763835     0.08234093     0.00003731
 O       -1.60507156    -0.68228403    -0.00000147
 O       -0.52528914     1.28586396    -0.00000789
 C        2.04491969     0.06040189    -0.00000062
 H        0.71120117    -1.43304850     0.87186790
 H        0.71115563    -1.43284942    -0.87201881
 H       -2.35295126    -0.06727035    -0.00008536
 H        2.92299666    -0.59131979    -0.00084726
 H        2.09192370     0.70637331    -0.88033469
 H        2.09281968     0.70521224     0.88114410
          10
          Cyclobutane-1,3-dione
 C        0.00000561    -1.12165295     0.00000671
 C        1.06421278     0.00000567    -0.00001711
 C       -1.06421278    -0.00000554     0.00001856
 H        0.00003640    -1.76314082     0.88786556
 H       -0.00002443    -1.76308800    -0.88788929
 C       -0.00000562     1.12165319     0.00000393
 O       -2.25785713    -0.00000085    -0.00001055
 O        2.25785714     0.00000055    -0.00000096
 H        0.00002444     1.76307655     0.88790860
 H       -0.00003645     1.76315273    -0.88784626
          12
   2,3-Butanedione
 C       -1.78078571    -0.85797304    -0.00000387
 C       -0.73916556     0.23387677    -0.00000302
 H       -1.64721071    -1.50301804    -0.87437002
 H       -2.77762719    -0.41648293    -0.00050922
 H       -1.64791436    -1.50235388     0.87497745
 C        0.73916556    -0.23387677     0.00000256
 C        1.78078574     0.85797303     0.00001200
 H        1.64790809     1.50236693    -0.87495859
 H        2.77762723     0.41648294     0.00050478
 H        1.64721697     1.50300502     0.87438886
 O       -0.98958390     1.41620410    -0.00000257
 O        0.98958387    -1.41620410    -0.00000528
          14
         2-Methyl-1,3-dioxolane
 O       -0.02599096    -1.11780160     0.12642936
 C       -1.38802677    -0.76796983    -0.04086884
 C        0.69672825    -0.02636773    -0.39262608
 C       -1.38853541     0.76858084     0.13552390
 H       -1.74605240    -1.05172834    -1.04236143
 H       -1.97939226    -1.29868911     0.70883990
 O       -0.02251444     1.13529878    -0.01452935
 H       -2.01235975     1.26799816    -0.61678051
 H       -1.72796706     1.07615853     1.13117605
 C        2.09643989     0.00673376     0.17912211
 H        0.71953596    -0.09299084    -1.49869060
 H        2.04509179     0.05960916     1.26925724
 H        2.64242744    -0.89367094    -0.11407783
 H        2.63080467     0.88212406    -0.19818118
          16
  (Ethylperoxy)ethane
 O       -0.63934774     0.33744246     0.44282113
 O        0.63934784    -0.33744387     0.44281999
 C        1.54449003     0.50949895    -0.24598882
 C       -1.54449023    -0.50949848    -0.24598978
 C        2.89992045    -0.18251479    -0.20738673
 C       -2.89992035     0.18251575    -0.20738647
 H        1.58555705     1.48902549     0.24903160
 H        1.20623527     0.66356300    -1.28074380
 H       -1.58555772    -1.48902606     0.24902852
 H       -1.20623520    -0.66356038    -1.28074496
 H        3.64507726     0.43298810    -0.71969229
 H        2.85435470    -1.15630943    -0.70315177
 H        3.22630985    -0.33559207     0.82495317
 H       -3.64507729    -0.43298579    -0.71969348
 H       -2.85435415     1.15631141    -0.70314948
 H       -3.22630997     0.33559096     0.82495367
          13
   2-Furanmethanol
 O        2.51763497    -0.40281150     0.17381668
 C        1.60080984     0.60738012    -0.20050059
 C        0.18349261     0.13598523    -0.10614321
 C       -0.37993963    -1.10346287    -0.13708199
 O       -0.78052735     1.08402303     0.05242437
 C       -1.79367508    -0.90528264     0.00822721
 C       -1.97599172     0.43593536     0.11443964
 H        2.27691169    -0.69725737     1.05824733
 H        1.71396109     1.52517508     0.39847502
 H        1.86127673     0.87076871    -1.23343671
 H        0.14745517    -2.03636660    -0.25886110
 H       -2.56255254    -1.66208994     0.03053898
 H       -2.84293629     1.06451384     0.23722058
          15
 Methyl (2E)-but-2-enoate
 C        2.83995490     0.26564742     0.00049612
 O        1.50562044     0.77732687    -0.00010978
 C        0.53016821    -0.15912723    -0.00030005
 O        0.75194625    -1.34788261    -0.00020233
 C       -0.80353393     0.48035177    -0.00050285
 C       -1.91576808    -0.25818262     0.00024450
 C       -3.31160372     0.27491182     0.00026132
 H        3.49428929     1.13806831     0.00223918
 H        3.01906276    -0.34839546     0.88739272
 H        3.02088440    -0.34600494    -0.88771814
 H       -0.82777966     1.56559841    -0.00117895
 H       -1.79369270    -1.34027730     0.00096262
 H       -3.33391386     1.36791258    -0.00130122
 H       -3.86377128    -0.08564326    -0.87661608
 H       -3.86278702    -0.08311218     0.87880341
          17
           4-Methyl-1,3-dioxane
 C       -0.99957310     0.06605238    -0.33883024
 C       -0.22495062     1.29823412     0.14849278
 O       -0.37052987    -1.11380345     0.16265206
 H       -0.95722291     0.04054294    -1.44354753
 C       -2.45050695     0.03613465     0.11307769
 C        1.25920548     1.12653177    -0.18723375
 H       -0.34453215     1.38776681     1.23417032
 H       -0.61977829     2.20914846    -0.31622486
 O        1.73858522    -0.11584524     0.30561034
 H        1.87437677     1.90452459     0.27286397
 H        1.40653597     1.17641923    -1.28049841
 C        0.98096904    -1.18120893    -0.19878132
 H        1.38530633    -2.09781236     0.23680813
 H        1.07099478    -1.21108760    -1.30356449
 H       -2.50873667     0.04807268     1.20575180
 H       -2.94357497    -0.87111183    -0.24674333
 H       -2.99078454     0.90538814    -0.27453404
          17
 (2S,4R)‐2,4‐dimethyl‐1,3‐dioxolane
 O        0.77045976    -1.17272271     0.08533479
 C       -0.64558387    -1.28718612     0.11102816
 C        1.09282016     0.12902042    -0.38614607
 C       -1.15576639     0.08377087    -0.38494152
 H       -0.97809118    -2.11122698    -0.53260562
 H       -0.97368193    -1.49144074     1.13907234
 O       -0.03699147     0.92810127    -0.14106278
 H       -1.34413524     0.03400247    -1.47062536
 C       -2.37960022     0.62530893     0.32991651
 C        2.30233619     0.67371235     0.34165130
 H        1.27842556     0.07507037    -1.47692948
 H        2.09110348     0.73119960     1.41220479
 H        3.15938110     0.01509603     0.18015187
 H        2.54850964     1.67109161    -0.03227308
 H       -2.19140832     0.69490970     1.40548041
 H       -2.63486299     1.62095361    -0.04297157
 H       -3.23958342    -0.03193164     0.16590701
          19
           2,2-Dimethoxypropane
 C       -1.74959375     1.17698559    -0.07154556
 O       -0.86751479     0.32782501    -0.78181625
 C       -0.00001020    -0.47642920     0.00000170
 O        0.86711568     0.32811781     0.78183514
 C        1.74949494     1.17707777     0.07169586
 C       -0.74920735    -1.34032976     1.01844845
 C        0.74969578    -1.33971131    -1.01862839
 H       -2.15837798     1.88142252    -0.80061952
 H       -1.22908392     1.73618254     0.71482572
 H       -2.58285782     0.62202714     0.38072917
 H        2.15836950     1.88136058     0.80086251
 H        1.22921970     1.73650620    -0.71466043
 H        2.58269682     0.62196031    -0.38052437
 H       -1.18074879    -0.72252184     1.80883675
 H       -0.05743633    -2.04518810     1.48581726
 H       -1.54616398    -1.90138463     0.52333040
 H        1.17958291    -0.72143317    -1.80953258
 H        0.05871502    -2.04587031    -1.48521575
 H        1.54790137    -1.89922112    -0.52381628
          19
   1,5-Pentanediol
 C        2.55508433    -0.25547401     0.24338906
 H        2.60446322    -0.37416594     1.33887511
 C        1.27276681    -0.90133484    -0.28940552
 O        2.69673345     1.10668498    -0.12845762
 H        3.42895642    -0.76576695    -0.17560119
 C       -0.00549286    -0.28139185     0.28502234
 H        1.26693929    -0.81431402    -1.38355027
 H        1.30194375    -1.97464576    -0.05565890
 H       -0.04423515     0.78877394     0.04886019
 C       -1.29125565    -0.92714192    -0.24225130
 H        0.01074899    -0.35710151     1.38214148
 H       -1.28790223    -0.90975165    -1.34250198
 H       -1.32931083    -1.98712061     0.04388435
 C       -2.56122909    -0.23727496     0.26183087
 O       -2.62714799     1.13746787    -0.09007091
 H       -3.45020283    -0.78057127    -0.09535129
 H       -2.58932325    -0.25708463     1.35770873
 H        2.01219531     1.61060761     0.32000494
 H       -2.66992991     1.19376127    -1.04954037
          19
   Diethoxymethane
 C       -2.90885805    -0.96233897     0.13545252
 C       -1.77380249    -0.19767720    -0.52454115
 O       -1.06758707     0.51282753     0.48438613
 C       -0.00018526     1.27516030    -0.00114985
 O        1.06848133     0.51361245    -0.48510734
 C        1.77659154    -0.19272776     0.52547953
 C        2.90549402    -0.96651065    -0.13445327
 H       -3.48138308    -1.51617299    -0.61488687
 H       -3.58556107    -0.27684292     0.65377430
 H       -2.51775572    -1.67470598     0.86775602
 H       -1.09435307    -0.88073294    -1.05161167
 H       -2.16542343     0.51418059    -1.27021985
 H        0.31478020     1.90619606     0.84322236
 H       -0.31641890     1.90368429    -0.84694164
 H        1.09687340    -0.86960155     1.06011391
 H        2.17437418     0.52272365     1.26441593
 H        3.47966752    -1.51694097     0.61712761
 H        3.58217334    -0.28749817    -0.66126001
 H        2.50788600    -1.68276114    -0.85942389
          14
   1,3-Benzenediol
 C        1.20295864     0.29001327    -0.00001788
 C        1.21548126    -1.10844265    -0.00003530
 C       -0.00307231     0.98886007    -0.00000707
 C        0.00600417    -1.79120647     0.00000423
 C       -1.21117632    -1.11138789     0.00003851
 C       -1.20812347     0.28454053     0.00001574
 H       -0.02756508     2.07458375     0.00001260
 O       -2.35403120     1.02162186    -0.00001819
 O        2.40629866     0.92706096     0.00002090
 H        2.16572043    -1.62857581    -0.00006215
 H        0.00722628    -2.87670548    -0.00002944
 H        2.26040532     1.87809176     0.00006160
 H       -2.15124923    -1.65589780     0.00005415
 H       -3.10872668     0.42494020    -0.00005878
          18
  Ethyl (2E)‐but‐2‐enoate
 O       -1.10259537     0.43343528     0.00093826
 O       -0.05464050    -1.56428618    -0.00028111
 C       -2.36582190    -0.25240670     0.00024983
 C       -3.46017690     0.79917510    -0.00101972
 C       -0.00608613    -0.35549231     0.00041662
 C        1.22544125     0.46520723     0.00065043
 C        2.43055602    -0.10918881    -0.00028041
 C        3.73759347     0.61505265    -0.00050404
 H       -2.42022314    -0.89946492     0.88206632
 H       -2.41883945    -0.90018367    -0.88112182
 H       -3.39038572     1.43621317     0.88537586
 H       -4.44153382     0.31522422    -0.00167165
 H       -3.38885189     1.43555267    -0.88775676
 H        1.09686249     1.54315192     0.00138085
 H        2.46177865    -1.19770594    -0.00106818
 H        3.60581432     1.70034234     0.00029788
 H        4.33395342     0.33783498    -0.87877377
 H        4.33501196     0.33656574     0.87664384
          20
 Methyl 2,2-dimethylpropanoate
 C       -1.94016042    -1.11801457     0.00091896
 C       -1.01595901     0.10794459    -0.00004863
 C       -1.26034243     0.96209315     1.26271259
 C        0.43848452    -0.37266700    -0.00029631
 C       -1.26110695     0.96131423    -1.26314476
 O        1.30293499     0.66518166    -0.00037503
 C        2.68896444     0.31132616     0.00041329
 O        0.80014479    -1.52294348    -0.00031333
 H        3.23723358     1.25398232     0.00229873
 H        2.93911370    -0.27476846    -0.88795980
 H        2.93733131    -0.27740989     0.88751962
 H       -1.76879740    -1.74108122     0.88246142
 H       -2.98626641    -0.79494111     0.00164678
 H       -1.77034476    -1.74195230    -0.88032152
 H       -0.60592548     1.83518362    -1.28504239
 H       -1.08699967     0.37882350    -2.17399925
 H       -2.30004791     1.30697742    -1.28034841
 H       -1.08826794     0.37926976     2.17376020
 H       -0.60336583     1.83460879     1.28520046
 H       -2.29855478     1.31001205     1.27909902
          20
        Butyl acetate
 C       -1.93070879     0.09148285    -0.04307939
 O       -0.62374459     0.18765714     0.27235735
 C        0.14973276    -1.02075577     0.13778415
 O       -2.45472378    -0.92688605    -0.41697963
 H       -0.26846683    -1.78336954     0.80289299
 C        1.59316972    -0.69515180     0.48870678
 H        0.05326085    -1.39063060    -0.88902600
 C       -2.62493477     1.42205112     0.13902945
 H       -2.15744170     2.17934186    -0.49694483
 H       -3.67868788     1.31966536    -0.11753017
 H       -2.52320808     1.75985714     1.17437807
 H        2.15460215    -1.63865783     0.49611858
 C        2.25640809     0.29665818    -0.47452887
 H        1.63017672    -0.30226601     1.51280672
 H        2.22070698    -0.11339592    -1.49277414
 H        1.66831609     1.22084134    -0.49454481
 C        3.70665649     0.61148053    -0.09732329
 H        4.32317486    -0.29463141    -0.09646437
 H        4.15669402     1.31917881    -0.80051525
 H        3.76796754     1.05272216     0.90382512
          20
  2-Methoxyoxane
 C       -1.85016394    -1.02711595    -0.27662519
 C       -2.23430268     0.37624322     0.21472781
 C       -0.41920490    -1.37532213     0.16131031
 H       -1.91274948    -1.05544138    -1.37342136
 H       -2.55581272    -1.77747596     0.09460822
 C        0.54050537    -0.26078386    -0.24399238
 H       -0.08471452    -2.31958913    -0.27988108
 H       -0.36105436    -1.47648474     1.25094980
 C       -1.15448841     1.38296513    -0.18950291
 H       -2.32449356     0.37699227     1.30780089
 H       -3.20284054     0.68512870    -0.19535638
 O        0.12097700     0.98778861     0.28640306
 H       -1.34603383     2.37249131     0.23594863
 H       -1.13353492     1.48806550    -1.28918122
 O        1.79989963    -0.55048203     0.25290781
 H        0.57428020    -0.16809476    -1.35183419
 C        2.81485559     0.33759153    -0.17788560
 H        3.75640981    -0.03651821     0.23044586
 H        2.63900996     1.35662451     0.18308055
 H        2.88488454     0.35822246    -1.27648513
          20
       4,5-Dimethyl-1,3-dioxane
 C       -1.20618478     0.87373347    -0.71164496
 C        0.30552388     1.00365391    -0.45714938
 O       -1.80277238    -0.01042265     0.22778703
 C        0.88186380    -0.43116591    -0.47729768
 C        0.58636230     1.75654788     0.84965817
 O        0.16611808    -1.24607998     0.45342753
 C        2.36038657    -0.54969007    -0.14156821
 C       -1.20514979    -1.27636682     0.16932636
 H       -1.38559144     0.50344384    -1.73600245
 H       -1.71781227     1.83443160    -0.60159847
 H        0.74387895     1.55685457    -1.29904752
 H        0.71431375    -0.83865140    -1.49132516
 H        0.20072973     1.19793581     1.70587696
 H        0.09918853     2.73719824     0.83815717
 H        1.65665721     1.92223736     1.00016651
 H        2.55520527    -0.23440721     0.88648829
 H        2.95816768     0.07033644    -0.81718913
 H        2.68514957    -1.58872208    -0.24410554
 H       -1.36720772    -1.71736391    -0.83490933
 H       -1.68093028    -1.89398749     0.93462044
          22
             1,2-Diethoxyethane
 C        0.57896516    -0.49367704     0.00002186
 C       -0.57896512     0.49367724     0.00002200
 O       -1.77464676    -0.24753801    -0.00002027
 O        1.77464684     0.24753795    -0.00002260
 C       -2.93362278     0.55748717     0.00004913
 C        2.93362263    -0.55748715     0.00004888
 C       -4.15421837    -0.34862570    -0.00004994
 C        4.15421838     0.34862559    -0.00004886
 H        0.51084143    -1.14359212     0.88804776
 H        0.51080100    -1.14363422    -0.88797024
 H       -0.51080231     1.14363329    -0.88797097
 H       -0.51084036     1.14359329     0.88804703
 H       -2.93961344     1.21497326     0.88649472
 H       -2.93960088     1.21514800    -0.88626679
 H        2.93961242    -1.21497268     0.88649499
 H        2.93960193    -1.21514878    -0.88626650
 H       -5.07194382     0.24726766     0.00003361
 H       -4.15566468    -0.98966103    -0.88632543
 H       -4.15564458    -0.98987856     0.88606827
 H        5.07194382    -0.24726783     0.00003844
 H        4.15566726     0.98965937    -0.88632548
 H        4.15564197     0.98988008     0.88606817
          22
             1,1-Diethoxyethane
 C       -0.23271966     2.24289698    -0.15882168
 C        0.01798244     0.80809408     0.28528570
 O        1.29205736     0.45545651    -0.14134352
 O       -0.91456222    -0.09052083    -0.29160109
 C        1.74887998    -0.80546877     0.32686313
 C        3.16862684    -1.01008038    -0.17486494
 C       -2.12866011    -0.24051931     0.41565053
 C       -2.94199693    -1.33544102    -0.25719670
 H        0.50022974     2.91443100     0.29592291
 H       -1.23429490     2.56953172     0.13401178
 H       -0.14332162     2.30211912    -1.24646259
 H       -0.05414011     0.71962293     1.38890953
 H        1.08601244    -1.60142255    -0.03430242
 H        1.71963465    -0.82322285     1.42954978
 H        3.19332926    -0.99585146    -1.26825049
 H        3.55792565    -1.97351949     0.16839808
 H        3.82724055    -0.21763516     0.19244964
 H       -1.92611047    -0.50140984     1.46835361
 H       -2.69941550     0.70235930     0.42266406
 H       -3.15242189    -1.07120723    -1.29737635
 H       -3.89306631    -1.47997935     0.26443079
 H       -2.39234076    -2.28110537    -0.24944795
          15
      Benzoic acid
 C       -0.53988178     1.21746866    -0.00004472
 C        0.17922476     0.01718408    -0.00005210
 C       -1.92937418     1.19656130     0.00000910
 C       -0.50253255    -1.20471241    -0.00004678
 C        1.66344903     0.09750572    -0.00001068
 C       -2.60720882    -0.02306761     0.00005631
 C       -1.89391693    -1.22126979     0.00001169
 O        2.25770448    -1.11949143     0.00002335
 O        2.30145267     1.12326362     0.00003026
 H        0.01232265     2.15026471    -0.00009278
 H       -2.48544038     2.12834821     0.00001655
 H        0.05960647    -2.13058363    -0.00013198
 H       -3.69264093    -0.03951630     0.00010438
 H       -2.42256871    -2.16892600     0.00001470
 H        3.20994432    -0.94806585     0.00015750
          15
 2-Hydroxy-2,4,6-cycloheptatriene-1-one
 C       -0.36585878     1.58823451     0.00010464
 C       -1.69215148     1.23920385     0.00009885
 C       -2.30428831    -0.03389478    -0.00003975
 C       -1.68493735    -1.26169537    -0.00009655
 C       -0.31141975    -1.57250424    -0.00001652
 C        0.76651956    -0.71908441     0.00001930
 C        0.80942894     0.76665560    -0.00004524
 O        1.99270276    -1.22265468     0.00013326
 O        1.95733055     1.24691359    -0.00016464
 H        2.55444177    -0.40215256     0.00009674
 H       -0.04992359    -2.62730584     0.00001082
 H       -3.39022145    -0.03702265    -0.00009057
 H       -2.34383422    -2.12679457    -0.00018548
 H       -0.12728500     2.64846574     0.00018506
 H       -2.38615123     2.07746822     0.00018692
          15
       Phenyl formate
 C        2.50788214    -0.29802778    -0.00000003
 O        2.68924715     0.88554356     0.00000007
 O        1.33687075    -0.96240070    -0.00000000
 H        3.30730801    -1.05539454    -0.00000023
 C        0.07430609    -0.37294864    -0.00000002
 C       -0.18346557     0.99798465    -0.00000003
 C       -0.96758063    -1.30083838     0.00000000
 C       -1.51343985     1.42161126    -0.00000003
 C       -2.28464846    -0.85825363     0.00000003
 C       -2.56331606     0.50817041     0.00000001
 H        0.62744018     1.70866703    -0.00000005
 H       -1.72119683     2.48690014    -0.00000004
 H       -3.59070635     0.85639819     0.00000003
 H       -0.72404072    -2.35723735     0.00000002
 H       -3.09238394    -1.58282781     0.00000006
          15
          (2E)-3-(furan-2-yl)prop-2-enal 
 O       -1.75034022     1.06379365    -0.00000001
 C       -0.80043438     0.07474309    -0.00000000
 C       -2.95853364     0.46554807    -0.00000001
 C       -2.82607697    -0.89306279     0.00000000
 C       -1.42772254    -1.14915082     0.00000000
 H       -0.94042353    -2.11186118     0.00000001
 H       -3.81150245     1.12532375    -0.00000001
 H       -3.62620779    -1.61659096     0.00000000
 C        0.56325258     0.51089190     0.00000001
 C        1.66334820    -0.27012429     0.00000002
 H        0.69362627     1.59239610     0.00000002
 C        2.99870861     0.32441133     0.00000002
 H        1.60992806    -1.35513929     0.00000002
 O        4.03532738    -0.30268034    -0.00000003
 H        2.99998717     1.44010343     0.00000006
          21
   Ethyl pentenoate
 O        1.44116558     0.77022707    -0.35522122
 C        0.54724544    -0.22688195    -0.20207806
 C        2.82590272     0.38506658    -0.46998438
 O        0.84054173    -1.39635026    -0.16037220
 C       -0.85861037     0.33160343    -0.09686137
 C        3.47059388     0.20660139     0.89729446
 C       -1.91290326    -0.76137788     0.05787452
 C       -3.33158526    -0.27592043     0.17181423
 C       -3.75688127     0.98488660     0.15212942
 H        2.88902890    -0.53535963    -1.05554919
 H        3.29236705     1.20199475    -1.02636085
 H       -0.87933418     1.02898614     0.74909222
 H       -1.04459779     0.94441500    -0.98669413
 H        3.01157235    -0.62857759     1.43154459
 H        3.36509909     1.11441108     1.49858624
 H        4.53817792    -0.00566175     0.77936539
 H       -1.83742822    -1.45810023    -0.78742805
 H       -1.67038843    -1.37522162     0.93533296
 H       -4.06832302    -1.07137910     0.28159109
 H       -4.81118818     1.22431556     0.24279804
 H       -3.08349397     1.82946024     0.04581975
          21
 Ethyl (3Z)-3-pentenoate
 C       -3.72189627     0.09946891    -0.47728561
 C       -2.69626083    -0.98088450    -0.29300759
 C       -1.50331097    -0.89727286     0.29866159
 C       -0.88778495     0.32505622     0.93350223
 C        0.39083663     0.75705777     0.22820805
 C        3.46570065    -1.14425297    -0.20711058
 C        2.57275817     0.07158409    -0.37073621
 O        1.32257198    -0.21454848     0.28458174
 O        0.56326315     1.82000989    -0.31121494
 H       -3.40755506     1.06440932    -0.07416400
 H       -4.66772851    -0.17657716     0.00564936
 H       -3.94636909     0.23996047    -1.54187286
 H       -2.98059064    -1.95202113    -0.69685596
 H       -0.87888523    -1.78638267     0.33533466
 H       -0.62545471     0.09871246     1.97570786
 H       -1.56020908     1.18243398     0.92998039
 H        4.42973134    -0.96548009    -0.69282635
 H        3.00911689    -2.02793681    -0.66200461
 H        3.64666047    -1.35645441     0.85049524
 H        2.37709797     0.29863606    -1.42364820
 H        3.01237733     0.96696885     0.08057143
          21
 Ethyl (3E)-3-pentenoate
 C       -3.74955403    -1.16953789    -0.47219116
 C       -2.83563507    -0.03451051    -0.11575969
 C       -1.64013924    -0.16544017     0.45567436
 C       -0.73594707     0.98757708     0.80731028
 C        0.59092516     0.94587917     0.06139334
 C        3.08215809    -1.71025358     0.05858766
 C        2.51886010    -0.36058879    -0.34580010
 O        1.25047281    -0.20107141     0.31746116
 O        1.01210287     1.81366545    -0.65967293
 H       -4.71354057    -1.08082465     0.04442515
 H       -3.31112170    -2.13677386    -0.20966581
 H       -3.97185458    -1.17603827    -1.54667723
 H       -3.20063512     0.96612809    -0.34916954
 H       -1.25639014    -1.15674358     0.68910448
 H       -0.50342930     0.96559084     1.88103707
 H       -1.20646869     1.94560633     0.57849926
 H        4.05014228    -1.86931692    -0.42611525
 H        2.40979072    -2.51942213    -0.24055716
 H        3.22578804    -1.76503092     1.14149683
 H        2.36510248    -0.28718612    -1.42719894
 H        3.17788584     0.46311758    -0.05275412
          21
 Ethyl (2E)-2-pentenoate
 O        1.61292256    -0.43540258     0.02188388
 O        0.60336975     1.58195096     0.01276715
 C       -3.21614247    -0.51322978     0.45358122
 C       -1.89745525     0.18064422     0.30976853
 C        2.88255326     0.22234397    -0.12416975
 C       -4.17505077    -0.19228233    -0.70739885
 C       -0.70635479    -0.41710079     0.22923572
 C        3.95447441    -0.85126324    -0.16721404
 C        0.53424949     0.37596346     0.07870271
 H       -3.06533942    -1.59572465     0.53052018
 H       -3.68395926    -0.19011764     1.39432624
 H       -1.91361969     1.26902656     0.25413414
 H        2.86872219     0.82446650    -1.03879527
 H        3.02555908     0.91094748     0.71525020
 H       -3.76340442    -0.53546771    -1.66133702
 H       -5.14230462    -0.68091186    -0.55696190
 H       -4.35030857     0.88555215    -0.78744684
 H       -0.59581157    -1.49627454     0.27275229
 H        3.79401424    -1.52920465    -1.01043889
 H        4.94005271    -0.38921777    -0.27867356
 H        3.95251902    -1.44184279     0.75342947
          21
 Propyl (2E)-2-Butenoate
 O        0.56305100     0.41449004     0.00152935
 C       -0.54071633    -0.36407953     0.00072774
 C        1.81976003    -0.28088535     0.00042578
 O       -0.50374633    -1.57325829    -0.00000445
 C       -1.76440805     0.46836722     0.00054020
 C        2.92955928     0.75889474     0.00036828
 C        4.31735720     0.11060276    -0.00178198
 C       -2.97503176    -0.09430197    -0.00037966
 C       -4.27488809     0.64279626    -0.00119272
 H        1.87172548    -0.93013678     0.88191718
 H        1.87059496    -0.92900198    -0.88196511
 H       -1.62552642     1.54504265     0.00084268
 H        2.81131613     1.40416462    -0.87783481
 H        2.81319102     1.40234874     0.88014455
 H        4.46209549    -0.51925197    -0.88636669
 H        4.46442020    -0.52026276     0.88170272
 H        5.10409592     0.87035266    -0.00236021
 H       -3.01690571    -1.18245712    -0.00062626
 H       -4.13228319     1.72672381    -0.00164612
 H       -4.87488535     0.37135221     0.87640795
 H       -4.87415964     0.37052849    -0.87902935
          21
     Isopropyl (2E)-2-Butenoate
 O        0.77796062    -0.53854232     0.11500657
 C       -0.28152356     0.24038510    -0.19143906
 C        2.09392623    -0.01043748    -0.18372592
 C       -1.54524346    -0.44439418     0.16387494
 O       -0.19213844     1.34010013    -0.69009150
 C        2.99789330    -1.21881894    -0.38580090
 C        2.54919995     0.90403696     0.95028963
 C       -2.72564389     0.14043233    -0.05251525
 C       -4.05971189    -0.45389202     0.26383609
 H        2.01215504     0.57013349    -1.10730842
 H       -1.46009939    -1.43330962     0.60352614
 H        4.00979638    -0.89254979    -0.64434972
 H        3.05275157    -1.81938846     0.52777000
 H        2.62258453    -1.85380286    -1.19298342
 H        1.87147164     1.75457737     1.04989070
 H        3.55370884     1.28713527     0.74398191
 H        2.57711681     0.35661694     1.89809698
 H       -2.71349850     1.13412925    -0.49770851
 H       -4.67489981    -0.52926591    -0.64154887
 H       -3.97109269    -1.44964457     0.70639424
 H       -4.61466507     0.18782608     0.95960244
          17
 Trimethoxymethane
 C        0.00060412     0.33561077    -0.29166042
 O        1.09596532     0.68987121     0.48155632
 C        2.32414926     0.63193023    -0.21949409
 O        0.00028323    -1.01858631    -0.65430964
 C       -0.00379200    -1.92690969     0.44333905
 O       -1.09455938     0.69051798     0.48149586
 H        0.00068336     0.86790168    -1.26070776
 C       -2.32248920     0.63559683    -0.22025178
 H        0.00253631    -2.92885181     0.00951620
 H       -0.89777301    -1.80197300     1.06376012
 H        0.88086553    -1.79577193     1.07569767
 H        3.10034153     0.94431950     0.48183824
 H        2.32526346     1.31599732    -1.08118114
 H        2.54248552    -0.38111546    -0.57838702
 H       -2.32229951     1.32129721    -1.08063370
 H       -3.09860368     0.94769204     0.48129815
 H       -2.54211627    -0.37646281    -0.58119287
          18
        1,3,6-Trioxacyclooctane
 C        1.79539617    -0.40560698    -0.07900685
 C        0.72799666    -1.47142497    -0.32429113
 O        1.37273427     0.92108296    -0.31263278
 O       -0.32450547    -1.34832004     0.62877291
 C        0.42488382     1.42903877     0.60821672
 C       -1.53492040    -0.85712084     0.11192703
 C       -0.99154073     1.47397644     0.01303697
 O       -1.39986875     0.29574531    -0.66002172
 H        2.16626440    -0.51323103     0.95316840
 H        2.63666635    -0.57975558    -0.76006316
 H        0.34196111    -1.38716109    -1.34595654
 H        1.18196589    -2.46342000    -0.19742080
 H        0.43836881     0.84919736     1.53737388
 H        0.71349823     2.46196847     0.85017423
 H       -2.00361240    -1.58983252    -0.56105044
 H       -2.17393317    -0.69166306     0.99251405
 H       -1.70519425     1.73537212     0.81291853
 H       -1.03769331     2.25477814    -0.75187399
          20
         1,1,1-Trimethoxyethane
 C       -0.07192837    -0.02263978    -0.31517183
 C       -0.34174830    -0.80170309    -1.60542185
 H        0.58969596    -1.18885642    -2.02196718
 H       -1.01962457    -1.63780758    -1.41960534
 H       -0.79081946    -0.12543558    -2.33502240
 O       -1.18981084     0.69272142     0.12424973
 C       -2.29502122    -0.05293995     0.60162770
 O        0.92102492     0.90229179    -0.61988008
 C        1.22649501     1.84063499     0.40670269
 O        0.30512568    -0.85194454     0.76740507
 C        1.42431401    -1.69087758     0.55417193
 H        2.26468748    -1.13730034     0.11891157
 H        1.71823401    -2.07460349     1.53432053
 H        1.18410759    -2.54285331    -0.09634354
 H        0.41502569     2.56229312     0.53873263
 H        1.41744814     1.33935513     1.36146737
 H        2.13022127     2.36013085     0.08028356
 H       -3.01887551     0.67854527     0.96867737
 H       -2.76971736    -0.64077183    -0.19611856
 H       -2.00784932    -0.72319561     1.41713602
          14
  Butanedioic acid
 C        1.92000146     0.08247235     0.02654111
 C        0.55271321    -0.52569435    -0.19253231
 O        2.14090666     1.19607576     0.43043103
 H        0.37282539    -1.25118347     0.60928554
 C       -0.55271548     0.52578776    -0.19220626
 H        0.56555303    -1.11006872    -1.11717181
 H       -0.37267402     1.25084315     0.60994809
 H       -0.56570686     1.11063040    -1.11654556
 C       -1.91999764    -0.08247621     0.02664006
 O       -2.14092463    -1.19609807     0.43047869
 O        2.90201659    -0.79632963    -0.26929897
 O       -2.90199822     0.79627402    -0.26941782
 H        3.73773757    -0.34686438    -0.07542885
 H       -3.73775982     0.34681336    -0.07571882
          16
 1,3,5,7-Tetroxane
 O       -0.58302414    -1.56503236     0.28607754
 C        0.70429244    -1.54064994    -0.26479498
 C       -1.54162526    -0.70484420    -0.26368233
 O       -1.56634689     0.58345542     0.28486522
 H       -2.51069672    -1.14804253    -0.02259836
 H       -1.41162186    -0.64617780    -1.36017016
 C       -0.70446422     1.54076712    -0.26465218
 O        0.58301643     1.56505853     0.28582630
 H       -1.14740784     2.51034691    -0.02512254
 H       -0.64428536     1.40986685    -1.36088998
 C        1.54185675     0.70479781    -0.26346085
 O        1.56627063    -0.58358468     0.28482670
 H        2.51073605     1.14794699    -0.02149521
 H        1.41319217     0.64642379    -1.36015227
 H        0.64337368    -1.40922928    -1.36097192
 H        1.14733160    -2.51034170    -0.02588004
          18
   (2R,3S)-1,2,3,4-butanetetrol
 O        2.83938379     0.37389968     0.16745568
 C        1.80574577    -0.46090822    -0.35277960
 C        0.51348748     0.04569491     0.27849705
 O        0.38052173     1.43972747     0.02947565
 C       -0.73139152    -0.65681880    -0.26618896
 O       -0.58059607    -2.02433093     0.09254618
 C       -2.02936926    -0.06540065     0.31174793
 O       -2.35149596     1.19371906    -0.22890649
 H        3.64069071     0.23041364    -0.34161447
 H        1.73787638    -0.36667451    -1.44691286
 H        1.96228631    -1.51500651    -0.09558343
 H        0.56294526    -0.14327949     1.36320331
 H        1.25688396     1.81830623     0.17130758
 H       -0.76129965    -0.52560069    -1.36034342
 H       -1.33752675    -2.50825955    -0.25004451
 H       -2.85940328    -0.73947527     0.05938620
 H       -1.95317490    -0.04732537     1.41243990
 H       -1.55989652     1.73896729    -0.13113430
          10
   3-Butenenitrile
 C       -2.24241153    -0.31836619    -0.29105073
 C       -1.14087936    -0.13807735     0.42763790
 C       -0.01357169     0.78586266     0.02274035
 C        1.27711904     0.09293330    -0.04819455
 H       -0.22295400     1.24369434    -0.94998591
 H        0.08879752     1.60490913     0.74754683
 N        2.28947293    -0.46250482    -0.09326531
 H       -3.03597237    -0.97719920     0.04430593
 H       -2.39701216     0.18499188    -1.24136936
 H       -1.00413317    -0.65907871     1.37212188
          12
         2-Methylpropanenitrile
 C        1.12809457     1.27890419    -0.15529970
 C        0.46735173    -0.00000183     0.39497566
 C       -0.97171736     0.00001498     0.10175458
 N       -2.10231359    -0.00000210    -0.14014756
 H        0.56412036     0.00000205     1.48829358
 C        1.12808263    -1.27892063    -0.15529922
 H        1.04539161    -1.31829014    -1.24527025
 H        0.65924790    -2.17617462     0.25609999
 H        2.18914217    -1.28791657     0.11052871
 H        1.04596629     1.31801521    -1.24533275
 H        2.18900456     1.28826479     0.11109959
 H        0.65883867     2.17616774     0.25560745
          14
   Cyclobutylamine
 C        0.51525016     1.08700471     0.09517615
 C       -0.51998712     0.01799031    -0.38679299
 C        1.60436205    -0.01733960     0.03121821
 C        0.47220493    -1.07957837     0.07336876
 H        2.12441487    -0.01817698    -0.93110899
 H        2.35106798    -0.04051495     0.82792005
 H        0.56784253    -1.97710229    -0.54255714
 H        0.25261675    -1.38614199     1.10234485
 H        0.30730344     1.38285021     1.12997087
 H        0.65112877     1.98991714    -0.50712504
 H       -0.57563444     0.03150386    -1.48166912
 N       -1.87436206    -0.05874468     0.12371811
 H       -1.87015180     0.02481198     1.13669955
 H       -2.43448443     0.71289640    -0.22652702
          16
            2-Methylpropylamine
 C        1.75506013    -0.80122910    -0.01920252
 H        2.64641097    -0.35495120     0.43383456
 H        1.91561191    -0.82931469    -1.10397566
 H        1.68315033    -1.83618530     0.33280155
 C        0.49499121    -0.00004127     0.33225538
 C        0.62727962     1.45963907    -0.12337787
 C       -0.75016304    -0.67375995    -0.26430863
 H        0.36674035    -0.00456188     1.42264335
 N       -1.98845269    -0.01106725     0.16043968
 H       -2.10039367     0.86822024    -0.33418258
 H       -2.78826099    -0.57856682    -0.10101122
 H        0.70714710     1.52565632    -1.21616652
 H       -0.23101398     2.06023758     0.19358890
 H        1.52393470     1.92370480     0.30080497
 H       -0.62987250    -0.72766419    -1.36269711
 H       -0.79303945    -1.70954330     0.09381166
          13
             (1E)-2-pentenenitrile
 C       -2.49797276    -0.76336829    -0.00009515
 C       -1.89414882     0.64168916     0.00004376
 C       -0.39668292     0.71973937    -0.00003910
 C        0.44646815    -0.32141411     0.00012289
 C        1.86231500    -0.16224088     0.00008254
 N        3.01650042    -0.05661206    -0.00011155
 H       -2.19279328    -1.33003666     0.88542095
 H       -2.19342858    -1.32970093    -0.88604295
 H       -3.58987585    -0.70830096     0.00029769
 H       -2.25922206     1.20764088    -0.86944597
 H       -2.25908247     1.20730173     0.86981765
 H        0.02463338     1.72316185    -0.00020033
 H        0.08671776    -1.34567926     0.00033423
          13
             (1E)-3-pentenenitrile
 C        2.90876223     0.50849195    -0.01583916
 C        1.62465511    -0.18057501     0.33602062
 H        3.18189212     1.24300306     0.75153284
 H        3.73770212    -0.20761538    -0.07262897
 H        2.83836421     1.02733002    -0.97581736
 C        0.52545776    -0.17760960    -0.41325913
 C       -0.75037094    -0.89819842    -0.04021079
 C       -1.90123771     0.00866247     0.04161781
 N       -2.80065795     0.73247184     0.09521637
 H       -0.63652523    -1.40697266     0.92324163
 H       -0.99124714    -1.67136531    -0.78254018
 H        1.61404697    -0.72038061     1.28347721
 H        0.50611864     0.36065854    -1.35872659
          17
  Cyclopentylamine
 C        0.76095431    -0.00075553    -0.36430504
 C       -0.04719137    -1.19562938     0.16246526
 C       -0.04666124     1.19664576     0.15800792
 C       -1.52222317    -0.78062319    -0.03141248
 H        0.19033069    -1.31685840     1.22597245
 H        0.20038472    -2.13752393    -0.33847422
 C       -1.52327410     0.78015457    -0.02542109
 H       -2.16491586    -1.19877843     0.74818396
 H       -1.90591653    -1.15656668    -0.98531693
 H       -2.15794461     1.19051579     0.76483502
 H       -1.91851615     1.16344640    -0.97155624
 H        0.19791279     2.13530679    -0.35036404
 H        0.19622608     1.32528077     1.21938585
 N        2.13846463     0.00014274     0.13051852
 H        0.69993861    -0.00313140    -1.46928295
 H        2.63446027    -0.81135648    -0.22756118
 H        2.63462716     0.81015605    -0.23068208
          14
  Bicyclo[2.1.0]pentane-1-carbonitrile 
 C       -0.80290742    -1.15892213    -0.51256093
 C       -1.89248529    -0.49512724     0.39170422
 C        0.14738562     0.01352548    -0.20265544
 H       -1.04306466    -1.29392721    -1.57108407
 H       -0.44528326    -2.10570327    -0.10587823
 C       -0.93886298     0.66884176     0.68401091
 H       -2.11441271    -1.09806050     1.27384487
 H       -2.83431938    -0.21934042    -0.09217839
 C       -0.50258353     1.32610070    -0.58542189
 C        1.54893191    -0.10225815     0.03029933
 H       -0.79496507     1.14418894     1.64663422
 H       -1.15997235     1.34946587    -1.45189791
 H        0.12944964     2.20007658    -0.47154201
 N        2.68609126    -0.21441317     0.22235357
          14
   3‐Methylidenecyclobutane‐1‐carbonitrile
 C       -0.45506919     1.09680041    -0.04746482
 C       -1.49619371     0.00002977     0.11364195
 C        0.53459123     0.00009381    -0.57865452
 H       -0.67932436     1.91944309    -0.73039223
 H       -0.12043737     1.51307554     0.90803091
 C       -0.45504024    -1.09669033    -0.04758420
 H       -0.67927431    -1.91924954    -0.73061799
 H       -0.12047959    -1.51311399     0.90788538
 C       -2.81515566    -0.00011981     0.22493529
 H       -3.38206551     0.92452193     0.27215905
 H       -3.38168783    -0.92499536     0.27206523
 C        1.88870082     0.00006498    -0.05227208
 H        0.57204673     0.00012760    -1.67087865
 N        2.95865326    -0.00013952     0.38752729
          14
  Cyclopent-1-ene-1-carbonitrile
 C        0.35038090    -0.05078798    -0.01249304
 C       -0.41670598    -1.15001632     0.01533498
 C       -0.47709506     1.21984893    -0.13070272
 C       -1.88133528    -0.81396795    -0.07554554
 C       -1.91398780     0.71853636     0.16404396
 H       -2.48657025    -1.37006775     0.64863602
 H       -2.26654207    -1.08641387    -1.06873562
 H       -2.15872336     0.91559412     1.21196055
 H       -2.66553095     1.22435783    -0.44606224
 H       -0.38031574     1.63651135    -1.14144420
 H       -0.14740481     1.99890511     0.56299230
 H       -0.03643986    -2.16414240     0.05968429
 C        1.77177113    -0.03660129     0.01298368
 N        2.92968614     0.01371648     0.03505427
          16
        2,5-Dimethyl-1H-pyrrole
 N        0.00000245     0.82842536     0.00005315
 C        1.13461083     0.04537503     0.00028026
 C       -1.13461025     0.04538324    -0.00024750
 C        0.71294532    -1.26491623     0.00019899
 C       -0.71295185    -1.26491276    -0.00020484
 H        0.00002058     1.83419088    -0.00004261
 H        1.36150975    -2.12880680     0.00018945
 C        2.50535719     0.63884080    -0.00015527
 H       -1.36151699    -2.12880539    -0.00018663
 C       -2.50535664     0.63884385     0.00009508
 H        3.25349639    -0.15740281    -0.00063203
 H        2.68978297     1.26392163     0.88345621
 H        2.68899038     1.26419388    -0.88375564
 H       -3.25347119    -0.15742250    -0.00000603
 H       -2.68953099     1.26431802    -0.88329068
 H       -2.68925067     1.26379771     0.88392569
          20
             2-Methylpiperidine
 N       -0.32276801     1.15038665    -0.22140318
 C        1.06754934     1.27295144     0.21230099
 C       -0.99558427    -0.02975792     0.32698509
 C        1.87073843     0.06830588    -0.28705594
 H        1.16318626     1.33130957     1.31529759
 H        1.47823014     2.20321999    -0.19581303
 C        1.23083062    -1.23791309     0.20303485
 H        2.90884954     0.14375626     0.05588210
 H        1.88357579     0.08456680    -1.38371454
 C       -0.25908934    -1.28469832    -0.16481303
 H        1.33561165    -1.30290018     1.29524753
 H        1.75559015    -2.10550034    -0.21280290
 H       -0.73221617    -2.17757694     0.26058934
 H       -0.36913310    -1.34367007    -1.25550328
 C       -2.46375778    -0.02394027    -0.09457479
 H       -0.95158973    -0.03471758     1.43636317
 H       -0.83975247     1.98510420     0.03394284
 H       -2.54778326    -0.02574806    -1.18607126
 H       -2.98059313     0.86632604     0.28279439
 H       -2.98557370    -0.90247794     0.29776093
          22
  Diisopropylamine
 N       -0.01273123    -0.51385564    -0.26068202
 C        1.23959215     0.23578484    -0.11574163
 C       -1.24299620     0.09065834     0.25983571
 H        1.07160427     1.22693556    -0.55496164
 C        2.32068564    -0.46537518    -0.94504543
 C        1.70498665     0.42968753     1.33982407
 C       -1.69324276     1.25253324    -0.63479851
 H       -1.11282322     0.48562051     1.28456655
 C       -2.32355157    -0.99315472     0.31781804
 H        0.10969098    -1.43185291     0.15736498
 H       -1.84921910     0.90042735    -1.65971487
 H       -0.95486376     2.05930790    -0.66296321
 H       -2.63045682     1.67982494    -0.26326796
 H       -2.48967675    -1.41847108    -0.67763936
 H       -3.26969405    -0.58251103     0.68262896
 H       -2.03175497    -1.80779760     0.99097598
 H        2.62510755     1.02279046     1.38306979
 H        1.91063641    -0.54011133     1.80999407
 H        0.95214859     0.94396808     1.94463046
 H        1.99888642    -0.56895964    -1.98444065
 H        2.51887150    -1.47053268    -0.55161268
 H        3.26325773     0.09069491    -0.91866197
          17
           2,3-Dimethylpyridine
 C       -1.87492680    -0.71405192    -0.00020970
 C       -0.67112670    -1.41249756    -0.00022070
 C       -1.82121367     0.67405742     0.00017884
 N       -0.67810371     1.36396792     0.00024099
 C        0.47743841     0.69022609     0.00010876
 C        0.53686774    -0.71901741     0.00004660
 C        1.73580941     1.52187315    -0.00037208
 C        1.85600281    -1.44899238     0.00027050
 H       -2.82776628    -1.23236860    -0.00048189
 H       -0.66626392    -2.49932435    -0.00051360
 H       -2.73567085     1.26400350     0.00036186
 H        1.46916296     2.57930758    -0.00446818
 H        2.35836867     1.31033416    -0.87814421
 H        2.35510374     1.31684338     0.88132611
 H        1.70532593    -2.53185661     0.00240142
 H        2.46049156    -1.19266398     0.87836181
 H        2.45906313    -1.19609843    -0.87983685
          17
           2,4-Dimethylpyridine
 C       -1.24901561     0.27315198     0.00909453
 C       -1.15245582    -1.11937396     0.00650785
 C       -0.05168200     0.99046964     0.00805950
 C        1.17293599     0.31823559    -0.00080200
 N        1.25231766    -1.02015345    -0.00615626
 C        0.10918823    -1.70623619    -0.00213952
 H        0.20385677    -2.79093284    -0.00276086
 H       -2.04360369    -1.73955740     0.01343738
 C       -2.58531272     0.97091396    -0.00860572
 C        2.48278226     1.06545243    -0.00132025
 H        3.07381259     0.79520667    -0.88238512
 H        2.33365844     2.14816232     0.00150440
 H        3.07738473     0.79113729     0.87608894
 H       -0.06916076     2.07659045     0.01634403
 H       -2.51235447     1.98536427     0.39299537
 H       -2.96982466     1.04991986    -1.03283077
 H       -3.32983632     0.42093866     0.57461709
          17
           2,5-Dimethylpyridine
 C        2.90773633     0.07326206     0.00015701
 C        1.40233990    -0.00277637    -0.00000721
 C        0.61108656     1.14926628    -0.00008485
 N       -0.72126047     1.15826922    -0.00010294
 C       -1.36465550    -0.01607991    -0.00008677
 C       -0.67028220    -1.22977556    -0.00010609
 C       -2.87145159     0.03910210     0.00018500
 C        0.71883923    -1.22009494    -0.00004186
 H        3.25015619     1.11182194    -0.00425543
 H        3.33417390    -0.41510488     0.88378609
 H        3.33470172    -0.42293621    -0.87880157
 H        1.09254350     2.12724316    -0.00026384
 H       -1.21568887    -2.16811435    -0.00024190
 H       -3.23354222     0.58563854    -0.87666752
 H       -3.31372112    -0.96042207    -0.00428819
 H       -3.23364271     0.57746764     0.88210839
 H        1.27145494    -2.15628948    -0.00012711
          17
           2,6-Dimethylpyridine
 C        2.41438718    -1.11007263    -0.00020078
 C        1.15439184    -0.28090857     0.00024679
 C        1.19750537     1.11644455     0.00025937
 N        0.00005730    -0.95811165     0.00010419
 C       -0.00007255     1.82225794    -0.00003527
 C       -1.19757846     1.11633620    -0.00025443
 C       -1.15431119    -0.28101655    -0.00012615
 C       -2.41435576    -1.11011271     0.00007312
 H        3.31163054    -0.48602949     0.00770255
 H        2.43715289    -1.76801829     0.87451182
 H        2.44484207    -1.75565840    -0.88397202
 H        2.15109640     1.63359147     0.00043543
 H       -0.00012880     2.90816010    -0.00006636
 H       -2.15127464     1.63331687    -0.00045598
 H       -2.43861121    -1.76577504    -0.87633978
 H       -2.44368268    -1.75798175     0.88219466
 H       -3.31142105    -0.48579974    -0.00501322
          17
           3,4-Dimethylpyridine
 C       -0.64604389    -1.39346476    -0.00018366
 C        0.56648333    -0.70471488    -0.00007064
 C       -1.84426651    -0.68497751    -0.00007447
 N       -1.90755964     0.64685939     0.00012652
 C       -0.74473370     1.30175795     0.00013203
 C        0.51596744     0.70063318     0.00002764
 C        1.76508411     1.54334511    -0.00017935
 C        1.88066461    -1.44182543     0.00020096
 H       -0.65779998    -2.47945796    -0.00036371
 H       -2.79483840    -1.21482784    -0.00014138
 H       -0.81153898     2.38950118     0.00021906
 H        2.38864223     1.34523463     0.87991560
 H        1.51779066     2.60820215    -0.00095945
 H        2.38897780     1.34391676    -0.87971638
 H        1.72783328    -2.52375579    -0.00097532
 H        2.48238941    -1.18527088     0.88006983
 H        2.48404968    -1.18355663    -0.87805006
          17
           3,5-Dimethylpyridine
 C        0.00000620     1.00873506    -0.00000314
 C       -1.21128466     0.31672628    -0.00001457
 C        1.21128776     0.31669279     0.00000400
 C        1.13947777    -1.07959027    -0.00001546
 N        0.00000232    -1.77135490    -0.00000106
 C       -1.13945235    -1.07956925     0.00001861
 C        2.53724268     1.03477428     0.00000969
 C       -2.53726961     1.03473438    -0.00000337
 H       -2.05765156    -1.66587521     0.00008150
 H        2.05765774    -1.66593047    -0.00004737
 H        3.36999083     0.32622271     0.00048511
 H        2.64398004     1.67757503     0.88107378
 H        2.64437339     1.67682681    -0.88155373
 H        0.00006009     2.09713094     0.00003272
 H       -3.36996469     0.32611369    -0.00003744
 H       -2.64428564     1.67719507    -0.88128920
 H       -2.64428518     1.67713906     0.88131975
          19
        Cyclohexanecarbonitrile
 C        0.22411562     1.27432551     0.80000842
 C       -0.64927219    -0.00016660     0.91588834
 C        1.07847427     1.26928085    -0.47496934
 C        1.93890679     0.00024924    -0.57100543
 C        1.07893786    -1.26910800    -0.47508711
 C        0.22413144    -1.27462488     0.79962069
 C       -1.70882686     0.00003908    -0.10128692
 N       -2.53775658     0.00003110    -0.90795419
 H        0.87512181    -1.30358795     1.68256598
 H       -0.41063124    -2.16526447     0.83931398
 H       -1.15239073    -0.00032835     1.89039516
 H        0.41979973     1.33236894    -1.35070940
 H        1.71174312     2.16284176    -0.49466220
 H       -0.41055247     2.16499411     0.84044508
 H        0.87559411     1.30274812     1.68263908
 H        1.71257172    -2.16241665    -0.49459808
 H        0.42047702    -1.33257071    -1.35098110
 H        2.50762094     0.00037564    -1.50722199
 H        2.67718203     0.00046454     0.24342765
          21
      1-Azabicyclo[2.2.2]octane
 C        0.78086255    -0.71711251    -1.25534341
 C        1.31131123     0.00044754     0.00115863
 C        0.77846323    -0.72899223     1.24987605
 C        0.77897484     1.44673356     0.00740426
 C       -0.78061968    -0.68572418    -1.20330792
 C       -0.78285778    -0.69892008     1.19429252
 C       -0.78243168     1.38400447     0.00708584
 N       -1.27156073    -0.00040561    -0.00115072
 H        1.15393704    -0.21983673    -2.15793910
 H        1.15240202    -1.74778753    -1.28416945
 H        2.40590511     0.00079970     0.00210909
 H        1.15108535    -1.75947854     1.27057087
 H        1.14875295    -0.23926011     2.15775523
 H        1.15059435     1.98015715     0.88974575
 H        1.15058071     1.98748611    -0.87046012
 H       -1.19382269    -1.70023714    -1.20598754
 H       -1.19205742    -0.16964373    -2.07759448
 H       -1.19484209    -1.71389771     1.18426804
 H       -1.19711895    -0.19351518     2.07345812
 H       -1.19551302     1.89316261    -0.87046178
 H       -1.19537362     1.88248842     0.89081088
          21
    Heptanenitrile
 C        4.29200483     0.49269889     0.00009840
 H        5.22074950    -0.08636188    -0.00002738
 H        4.30332323     1.14075874    -0.88337088
 C        3.06346178    -0.42195449    -0.00032409
 H        4.30314455     1.14007688     0.88407756
 H        3.09689801    -1.08136842    -0.87781865
 H        3.09706560    -1.08219714     0.87655119
 C        1.73937584     0.35092600     0.00009483
 H        1.70391003     1.01170100    -0.87718937
 C        0.50516388    -0.55820456    -0.00013088
 H        1.70409577     1.01110804     0.87782895
 H        0.53813639    -1.21789416    -0.87848501
 H        0.53831661    -1.21842170     0.87782502
 C       -0.81313002     0.22227457     0.00022964
 H       -0.86335672     0.87642382    -0.87773067
 C       -2.04060924    -0.71189054     0.00029475
 H       -0.86293498     0.87619538     0.87837248
 H       -2.01943804    -1.36682506    -0.87905970
 H       -2.01968110    -1.36650388     0.87988752
 C       -3.30653674     0.02037166    -0.00000715
 N       -4.29646705     0.61724498    -0.00028094
           9
   Methylhydrazine
 C        1.21542935    -0.26023864     0.00309945
 N        0.00737901     0.54762348    -0.07319959
 N       -1.20346500    -0.19763663     0.03645163
 H        2.09009080     0.39836194     0.03552113
 H        1.25126596    -0.92734512     0.88520445
 H        1.29622892    -0.88670282    -0.89277827
 H       -0.00332372     1.22752004     0.67842152
 H       -1.41302470    -0.57058164    -0.88520126
 H       -1.07432401    -1.00546524     0.65251446
          12
          1,1-Dimethylhydrazine
 C       -1.37073401    -0.24931653    -0.08572130
 N       -0.00626473    -0.01330891     0.35423911
 C        0.90389114    -1.05666283    -0.09033467
 N        0.39438837     1.28675247    -0.07709515
 H       -2.00906236     0.55303337     0.28866242
 H       -1.72168085    -1.20529723     0.31577484
 H       -1.46887544    -0.28491723    -1.18833377
 H        1.90482259    -0.86726476     0.31071149
 H        0.56570299    -2.02978326     0.28073068
 H        0.97952878    -1.11629244    -1.19490616
 H        1.19706600     1.55754747     0.48410612
 H        0.71839141     1.24939134    -1.05120292
           8
 (1E)-Butenendinitrile
 C        0.48692489    -0.46332823    -0.00000166
 C       -0.48692468     0.46332755     0.00000176
 C       -1.86635453     0.11854591    -0.00003106
 C        1.86635461    -0.11854610     0.00003127
 H        0.24994318    -1.52287310    -0.00004282
 H       -0.24994279     1.52287251     0.00004290
 N       -2.99636384    -0.13694199     0.00001601
 N        2.99636356     0.13694277    -0.00001627
          18
 1,2-Butanediamine
 C        1.39441961    -0.22871513    -0.67650257
 C       -0.05499111     0.29156622    -0.50200568
 H        1.96905443     0.52823943    -1.22717088
 N        2.14361438    -0.54968922     0.53876122
 H        1.37943782    -1.12609941    -1.30902341
 C       -0.98018734    -0.76565398     0.12079853
 N       -0.15553450     1.53973311     0.26768435
 H       -0.43252911     0.51608413    -1.51068721
 C       -2.46100832    -0.37578682     0.09864596
 H       -0.83616283    -1.71454463    -0.41171484
 H       -0.66673527    -0.94737211     1.15892678
 H       -2.82159629    -0.26876635    -0.93066859
 H       -3.07821392    -1.13429153     0.59072650
 H       -2.61298205     0.58077440     0.60411640
 H        2.19937722     0.26376649     1.14437081
 H        1.67291553    -1.27673505     1.06821804
 H        0.22207413     1.39862444     1.20158841
 H        0.40768435     2.26689487    -0.16430926
          16
   Phenylhydrazine
 C        2.28667840    -0.31245857     0.05197347
 C        1.83370230     1.00849483     0.06247282
 C        1.35370691    -1.34205160    -0.02065499
 C       -0.01202226    -1.07046116    -0.08149181
 C       -0.46821346     0.25506775    -0.07076944
 C        0.47692968     1.29308439     0.00428441
 H        3.34768524    -0.53112325     0.10046517
 H        2.54512812     1.82665180     0.12222801
 N       -1.82376113     0.57344906    -0.17459049
 H        0.13375684     2.32437524     0.01560539
 H        1.68589741    -2.37588835    -0.03098545
 H       -0.72253838    -1.88644238    -0.14809721
 N       -2.82383552    -0.35367716     0.17859490
 H       -2.06093774     1.49732338     0.15542616
 H       -2.52325157    -0.91585736     0.97564125
 H       -2.97007871    -0.98841144    -0.60074666
          20
       1,1,4,4-Tetramethyl-2-tetrazene
 N       -0.42442109    -0.46118790     0.16409170
 N        0.42442099     0.46118782     0.16409155
 N       -1.72133036    -0.01862717     0.25028615
 N        1.72133029     0.01862715     0.25028592
 C       -2.63780881    -0.96741552    -0.35434388
 C       -1.99035245     1.38810213     0.00922091
 C        2.63780885     0.96741562    -0.35434374
 C        1.99035256    -1.38810215     0.00922093
 H       -2.32826932    -1.97544231    -0.07229177
 H       -2.65847563    -0.90489344    -1.45542902
 H       -3.64856829    -0.78530555     0.02203778
 H       -1.44492749     2.00005460     0.73004769
 H       -3.06346005     1.55509303     0.12782220
 H       -1.68241161     1.70569452    -1.00036677
 H        2.32826856     1.97544238    -0.07229243
 H        2.65847672     0.90489298    -1.45542882
 H        3.64856809     0.78530639     0.02203896
 H        1.44492752    -2.00005456     0.73004768
 H        3.06346015    -1.55509293     0.12782242
 H        1.68241194    -1.70569467    -1.00036678
          11
 5-Methylisoxazole
 C       -0.16720821     1.19438429    -0.00000483
 C       -1.45476573     0.59434594     0.00000505
 N       -1.39314171    -0.71335688     0.00000333
 H       -2.42510297     1.07200826     0.00000485
 O       -0.03193095    -1.01195524    -0.00000897
 C        0.68091586     0.12815582     0.00001056
 H        0.08597298     2.24162706    -0.00003652
 C        2.16364967    -0.00370316     0.00000164
 H        2.50772731    -0.55313188    -0.88246460
 H        2.62981903     0.98331562    -0.00084822
 H        2.50792927    -0.55168878     0.88329278
          11
 3-Methylisoxazole
 C       -0.16832010    -1.18844631    -0.00002537
 C        0.69608871    -0.05075173    -0.00005093
 N        0.00889217     1.06796957    -0.00001972
 C        2.19151545    -0.01387918     0.00003629
 O       -1.33284132     0.69487555     0.00001417
 C       -1.40892181    -0.64144074     0.00002248
 H        0.10162793    -2.23177912    -0.00001993
 H       -2.40545122    -1.05716867     0.00007853
 H        2.54016680     1.02050448     0.00057839
 H        2.59559440    -0.51991022    -0.88293129
 H        2.59537859    -0.52084456     0.88255211
          13
           2-Methyl-2-oxazoline
 N        0.01515834     1.17554260    -0.00003109
 C       -0.66775917     0.10410385     0.00001846
 C       -2.15561355     0.00147157    -0.00002694
 O       -0.01266306    -1.09182503     0.00007224
 C        1.39585159    -0.77868851    -0.00008206
 C        1.42845836     0.77285473     0.00004933
 H       -2.49691004    -0.55066309     0.88139189
 H       -2.49680694    -0.55094335    -0.88130857
 H       -2.59215276     0.99958144    -0.00017271
 H        1.84799589    -1.22702918    -0.88982635
 H        1.84824707    -1.22721547     0.88943950
 H        1.93449385     1.18172349    -0.88143168
 H        1.93433030     1.18159505     0.88168404
          12
       2-Pyridinol
 C        1.22300214    -1.16744443     0.00002051
 C        1.84374365     0.08517267     0.00002096
 C        1.03266409     1.21155421    -0.00003169
 N       -0.30501421     1.16023822     0.00001971
 C       -0.87381417    -0.03935145    -0.00000855
 C       -0.15984049    -1.24479314    -0.00002299
 O       -2.22197971    -0.08400472     0.00001185
 H        1.81686715    -2.07613822    -0.00001487
 H        2.92292500     0.18218254     0.00002391
 H        1.46773444     2.20843490    -0.00009267
 H       -0.69198079    -2.18819640    -0.00011356
 H       -2.51658947     0.83693194    -0.00000562
          12
       3-Pyridinol
 C       -1.80837151    -0.02361493    -0.00000507
 N       -1.16354884    -1.19188387     0.00000223
 C       -1.14980368     1.20562265     0.00000267
 C        0.23886732     1.22996193    -0.00000437
 C        0.91871611     0.01251066    -0.00000954
 C        0.16736073    -1.16733066     0.00000336
 O        2.27743406     0.02449573     0.00001155
 H       -2.89438036    -0.07054297     0.00000818
 H       -1.71748674     2.13022828     0.00001995
 H        0.80048592     2.15774838     0.00000518
 H        0.67680877    -2.13276508     0.00002445
 H        2.60340688    -0.88165764    -0.00011779
          12
       4-Pyridinol
 C        0.94116199    -0.00157745     0.00000052
 C        0.22396687    -1.19945460     0.00000050
 C        0.22763238     1.19838757     0.00000053
 C       -1.15998812     1.13546338     0.00000002
 N       -1.86720631    -0.00020915    -0.00000043
 C       -1.16631604    -1.13587070    -0.00000014
 O        2.29349080     0.05614140    -0.00000102
 H        0.75512610     2.14505926     0.00000078
 H       -1.73765984     2.05761108    -0.00000005
 H       -1.74426086    -2.05805669    -0.00000081
 H        0.73407179    -2.15896526     0.00000024
 H        2.65251342    -0.83740529     0.00000513
          14
          3,5-Dimethylisoxazole
 C        2.57556385     0.45686062     0.00003809
 C        1.11470366     0.13474596    -0.00001466
 C        0.00346383     1.02989013    -0.00004535
 N        0.71731697    -1.11579024     0.00000256
 C       -1.08247983     0.21097339    -0.00003339
 C       -2.55132337     0.45370220     0.00004607
 O       -0.67753535    -1.07079500    -0.00001416
 H        3.16159355    -0.46420333     0.00087905
 H        2.84743820     1.04474432    -0.88298430
 H        2.84699331     1.04614669     0.88225374
 H        0.01724245     2.10788014    -0.00005633
 H       -3.02183954     0.00796480    -0.88262758
 H       -3.02167731     0.00805276     0.88284769
 H       -2.75698096     1.52579148    -0.00001314
          16
            2-Ethyl-2-oxazoline
 C        1.92978634     0.56918018     0.26046465
 N        0.61969373     1.20707642     0.06876621
 C       -0.20165876     0.27752272    -0.20809268
 C        1.66407298    -0.94558027     0.05338127
 O        0.25751633    -1.00652968    -0.26122009
 C       -1.66320079     0.43530292    -0.48464722
 H        2.65033022     0.97109966    -0.46058351
 H        2.31443118     0.79428790     1.26113089
 H        2.22229711    -1.38031715    -0.78093867
 H        1.84322515    -1.54782468     0.94938215
 H       -1.88323922     1.50479531    -0.48388761
 H       -1.86558598     0.05062517    -1.49176189
 C       -2.54226809    -0.31111180     0.53271101
 H       -2.38242068     0.07510215     1.54405057
 H       -3.60033360    -0.18677148     0.28558572
 H       -2.31245191    -1.37958408     0.53583235
          18
       Pentanamide
 C        0.33054494     0.67727767     0.20742776
 C        1.63974885    -0.09308374     0.03376053
 C       -0.89729922    -0.16835315    -0.13922638
 N        2.73461113     0.68568953    -0.22295895
 O        1.71448747    -1.30263166     0.12357515
 C       -2.22044630     0.53284735     0.18435070
 C       -3.44464824    -0.31760886    -0.16834105
 H        0.35266671     1.59980197    -0.38638924
 H        0.27909274     0.99196688     1.25972272
 H       -0.82527831    -1.11717373     0.40230098
 H       -0.86808123    -0.42798089    -1.20523511
 H        3.63812310     0.24163349    -0.24224846
 H        2.69101295     1.68921639    -0.21368456
 H       -2.27200683     1.48938861    -0.35359958
 H       -2.24502885     0.78550883     1.25318382
 H       -4.37676991     0.20180494     0.07581511
 H       -3.43654233    -1.26614469     0.37979744
 H       -3.46557499    -0.55569641    -1.23768690
          15
     2-Methyl-3-hydroxypyridine
 C        0.74004401     1.38132167    -0.00008670
 C        1.90977642     0.62537234    -0.00005595
 C       -0.48164792     0.71865931     0.00002443
 H        0.77450501     2.46847914    -0.00027024
 C        1.79976108    -0.75930436     0.00004705
 H        2.88232785     1.10558602    -0.00014726
 N        0.62577615    -1.39897723     0.00007788
 C       -0.50306991    -0.69007598     0.00005156
 H        2.68820898    -1.38608215     0.00011025
 C       -1.81377106    -1.42962694    -0.00012450
 O       -1.68303612     1.36149677     0.00009210
 H       -1.62063208    -2.50305398    -0.00013116
 H       -2.41528298    -1.16910025    -0.87821042
 H       -2.41561240    -1.16920134     0.87777068
 H       -1.53653704     2.31284412     0.00005011
          15
     2-Methyl-4-hydroxypyridine
 C        1.21347964    -0.28413959     0.00000862
 C        1.16066093     1.10965170    -0.00005799
 C        0.01433564    -0.99802116     0.00010222
 C       -0.09481855     1.71026707    -0.00001701
 N       -1.24866944     1.04558182     0.00006278
 C       -1.18957576    -0.29700702     0.00009327
 O        2.37234881    -0.98530401    -0.00002165
 H        0.03822222    -2.08175239     0.00013815
 C       -2.51260693    -1.01976879    -0.00009096
 H        2.06585282     1.71023407    -0.00013389
 H       -0.16728115     2.79656981    -0.00002067
 H       -2.38459792    -2.10491570     0.00318245
 H       -3.10051951    -0.73161764     0.87725079
 H       -3.09751705    -0.73688201    -0.88120407
 H        3.11548330    -0.37301675    -0.00019581
          15
     2-Methyl-5-hydroxypyridine
 C       -2.89004634     0.03801092     0.00003194
 C       -1.38317994    -0.01979747    -0.00006594
 C       -0.68892873    -1.23058379    -0.00003029
 C        0.70294886    -1.22852391     0.00003519
 C        1.36694111    -0.00580095     0.00003647
 O        2.72106850     0.12726153     0.00000336
 C        0.59239711     1.16049698     0.00001974
 N       -0.73496487     1.15516230    -0.00003271
 H       -3.33208696    -0.96177492    -0.00276325
 H       -3.25447058     0.57624536     0.88122006
 H       -3.25426972     0.58127112    -0.87810636
 H       -1.23116289    -2.17057788    -0.00003506
 H        1.26095663    -2.16210319    -0.00001985
 H        3.12814807    -0.74469994    -0.00020646
 H        1.09358358     2.12623768    -0.00001065
          15
     2-Methyl-6-hydroxypyridine
 C        1.17461979     1.15048542     0.00006001
 C       -0.05287726     1.81796642    -0.00001775
 C        1.17984972    -0.24213800     0.00006515
 C       -1.23063911     1.09104548    -0.00005352
 N        0.04046098    -0.95516892     0.00004735
 C       -1.11410782    -0.30477495    -0.00001317
 H       -2.20849417     1.55608256    -0.00010260
 O       -2.24043797    -1.04877087     0.00000372
 H        2.10845731     1.70066845     0.00009267
 H       -0.08429827     2.90323051    -0.00003429
 C        2.45995903    -1.03624189    -0.00006265
 H       -1.94609594    -1.96976792     0.00004711
 H        3.33785321    -0.38592714     0.00187443
 H        2.50476107    -1.68827445     0.87850841
 H        2.50649808    -1.68520209    -0.88084149
          21
        Hexanamide
 C       -4.19142580     0.17861473    -0.07732332
 H       -4.28560062     0.41648023    -1.14296201
 H       -4.31553919     1.11365418     0.48079367
 H       -5.02276496    -0.48122564     0.19059478
 C       -2.83895815    -0.47264371     0.22697605
 C       -1.64517232     0.41954705    -0.13285898
 H       -2.78767528    -0.73156326     1.29285785
 H       -2.75633993    -1.42164780    -0.31884968
 H       -1.72673406     1.37010729     0.41403612
 C       -0.29262954    -0.23456667     0.16538728
 H       -1.69711211     0.68093121    -1.19965766
 H       -0.23684527    -0.50132845     1.22849072
 H       -0.19231279    -1.17537651    -0.38540322
 C        0.89797451     0.65891628    -0.19181882
 H        0.89543225     1.57654552     0.40986331
 C        2.23701287    -0.06434091    -0.04443923
 H        0.81933167     0.98027935    -1.24037175
 O        2.35484485    -1.26940682    -0.14763044
 N        3.30616565     0.75170028     0.20463038
 H        3.22546920     1.75296055     0.20723215
 H        4.22555735     0.34109761     0.20705687
          16
  2-Amino-2,4,6-cycloheptatriene-1-one
 C        1.67983090    -1.26302080    -0.00002167
 C        0.31036398    -1.57001491    -0.00006251
 C        2.30835589    -0.03778394     0.00002699
 C        1.68992046     1.22805667     0.00003443
 C        0.36015033     1.56749985     0.00000118
 C       -0.83328194     0.76534155    -0.00000349
 C       -0.79578437    -0.73354082     0.00000526
 H        0.07822124    -2.63427813    -0.00012806
 N       -2.04664932    -1.22973792     0.00003660
 H        2.33399610    -2.13231226    -0.00005564
 H        3.39415132    -0.04346363     0.00003843
 H        2.37644771     2.07289827     0.00007107
 H        0.12056204     2.62772817     0.00002383
 O       -1.95571261     1.28911937    -0.00005227
 H       -2.24219776    -2.21387983     0.00034272
 H       -2.78070880    -0.53202853     0.00026448
          10
           Glycine
 N       -2.00726941    -0.00803502     0.00040204
 C       -0.77108147     0.75023609    -0.00076932
 C        0.50452934    -0.08628285    -0.00007552
 O        1.60805900     0.69345495     0.00042250
 O        0.54697424    -1.28952974    -0.00019992
 H       -2.01765462    -0.62950106    -0.80333179
 H       -2.01868988    -0.62555640     0.80715704
 H       -0.73580358     1.41424231     0.87132756
 H       -0.73606739     1.41178714    -0.87477765
 H        2.36978618     0.09522019     0.00056555
          16
     1-Nitrobutane
 C        0.31751098    -0.58322876    -0.45173568
 N        1.63236775     0.02455711    -0.02439730
 C       -0.86733397     0.14743355     0.17266871
 O        2.48126600    -0.73095351     0.42001398
 O        1.75696548     1.23109110    -0.16451529
 C       -2.20474034    -0.43373861    -0.30351282
 C       -3.40712728     0.28395875     0.31710442
 H        0.30484393    -0.49766879    -1.54254546
 H        0.37370384    -1.63380102    -0.16773545
 H       -0.79951917     0.07767913     1.26537193
 H       -0.79837612     1.20825995    -0.08579382
 H       -2.26049924    -0.36656607    -1.39793911
 H       -2.24892913    -1.50310952    -0.05960574
 H       -4.34901078    -0.14396757    -0.03881579
 H       -3.39497939     0.20354780     1.40943458
 H       -3.40543022     1.34922536     0.06263730
          16
     2-Nitrobutane
 N        0.83731005     0.38480170    -0.00973459
 C       -0.18641411    -0.63955223     0.46125587
 C       -1.51105052    -0.37473900    -0.26092356
 C        0.37403077    -2.03595234     0.20396916
 O        1.27920179     1.16232636     0.82073625
 O        1.14124908     0.36245469    -1.19274933
 C       -2.11328329     1.00458366     0.02238753
 H       -0.27678060    -0.43774516     1.53026394
 H       -2.20721765    -1.15973243     0.05684673
 H       -1.34712526    -0.50866901    -1.33524327
 H        0.53064634    -2.19267330    -0.86559660
 H       -0.33598766    -2.78262391     0.57036528
 H        1.32462468    -2.18453937     0.72389834
 H       -2.29231316     1.14952298     1.09297200
 H       -3.06925741     1.11866448    -0.49640492
 H       -1.45431844     1.80920056    -0.31824740
          11
     Ethyl nitrate
 C        1.30614639    -0.48263550    -0.00023671
 C        2.62393629     0.27319888     0.00017476
 H        2.71287189     0.90431795     0.88810180
 H        2.71296700     0.90515773    -0.88714793
 H        3.44994720    -0.44375313    -0.00013663
 O        0.27465295     0.52751386    -0.00007388
 H        1.19279317    -1.11307517     0.88637482
 H        1.19299761    -1.11254268    -0.88725880
 N       -1.03270078     0.01008245     0.00002081
 O       -1.15582872    -1.19238955     0.00010605
 O       -1.87281071     0.86735775     0.00000029
          14
    Propyl nitrate
 C        0.81783840    -0.29898507    -0.00036285
 C        2.06190612     0.57937893     0.00029126
 H        2.03718888     1.23103489     0.88038438
 H        2.03750147     1.23200604    -0.87909957
 C        3.33980295    -0.26639091    -0.00000108
 O       -0.30825695     0.60217359    -0.00010647
 H        0.77062895    -0.93913356     0.88634080
 H        0.77088041    -0.93825497    -0.88771937
 N       -1.55832588    -0.04175518     0.00002576
 O       -1.56234561    -1.25046227     0.00016951
 O       -2.47902277     0.72849801    -0.00000817
 H        4.22570356     0.37425351    -0.00000508
 H        3.39315266    -0.90955897    -0.88484523
 H        3.39338570    -0.90989230     0.88458073
          11
      2-Nitrofuran
 O        0.75446927    -1.05007387    -0.00007937
 C        0.05577835     0.10217604    -0.00004420
 C        2.05932681    -0.69523396    -0.00001729
 C        2.19580597     0.66362351     0.00006241
 C        0.87336051     1.19383865     0.00003989
 H        2.76308352    -1.51195171    -0.00003591
 H        3.12221283     1.21607328     0.00014297
 H        0.55495816     2.22286349     0.00010185
 N       -1.37134991     0.00881021    -0.00001227
 O       -1.87429572    -1.10565366     0.00010728
 O       -1.97483507     1.07799128    -0.00006096
          13
      5‐Methyl‐1,2‐oxazol‐3‐amine
 O       -0.68248007    -1.07573006    -0.00060992
 C       -1.08392363     0.20404800     0.00237225
 N        0.72047169    -1.12484958     0.01316243
 C        1.10664389     0.13263064     0.00679321
 C       -0.00461255     1.03065101     0.00702381
 N        2.44969316     0.46596559    -0.06318339
 H        0.00753830     2.10837416    -0.00459094
 C       -2.55264314     0.44850858    -0.00596958
 H       -2.75841952     1.52057225    -0.00789949
 H       -3.01703173     0.00200976    -0.89141681
 H       -3.02817798     0.00275010     0.87401579
 H        2.70138669     1.28773886     0.46651222
 H        3.05708084    -0.31496844     0.14638072
          13
   Dimethylfurazan
 O        1.70264543    -0.00010420    -0.00000188
 N        0.93102420     1.12732791     0.00002270
 N        0.93087557    -1.12743098    -0.00002410
 C       -0.30823394     0.71714286     0.00001981
 C       -0.30832877    -0.71708436    -0.00000392
 C       -1.46693001     1.65828064    -0.00002107
 C       -1.46712091    -1.65811788     0.00001041
 H       -1.11257028     2.69035676    -0.00007978
 H       -2.09744759     1.50508557    -0.88243708
 H       -2.09744699     1.50520180     0.88242114
 H       -1.11278426    -2.69020444    -0.00113378
 H       -2.09699235    -1.50578587     0.88305733
 H       -2.09824874    -1.50420250    -0.88184075
          16
 Dimethyl‐1,2‐oxazol‐5‐amine
 C        1.10135493    -0.22579813    -0.00452705
 C        0.02541718     0.71273188    -0.00661115
 N        0.68979269    -1.47214384     0.00199938
 C        2.56871675     0.06534280    -0.00023309
 C       -1.07537119    -0.10115971    -0.00552391
 C        0.08191518     2.20878637     0.00394784
 O       -0.72046185    -1.39047760    -0.00284923
 N       -2.42852013     0.15840219     0.05347619
 H        3.13459246    -0.86783212     0.02802032
 H        2.86231290     0.62675854    -0.89400588
 H        2.84686404     0.66986839     0.87023009
 H        0.87257242     2.57302010     0.66887647
 H        0.27739339     2.63481038    -0.98886546
 H       -0.85904864     2.63738248     0.36517021
 H       -2.71280314     1.00753272    -0.41181137
 H       -3.00181221    -0.63113134    -0.20902700
          18
            1-Nitrosopiperidine
 C       -0.37281630    -1.35215631     0.40632468
 N        0.57571322    -0.26144527     0.27140128
 C       -1.64441020    -1.06656382    -0.40522364
 C       -2.20914648     0.32013142    -0.05991421
 C       -1.14384156     1.40921692    -0.26051875
 C        0.12813185     1.09994297     0.54256276
 N        1.79893419    -0.57260196    -0.17333546
 O        2.57451823     0.35984261    -0.30339232
 H        0.13839220    -2.25811824     0.07275480
 H       -0.63235627    -1.47568900     1.46849932
 H       -2.38380808    -1.84967635    -0.20616717
 H       -1.40181329    -1.11124492    -1.47417885
 H       -3.09118298     0.53455675    -0.67243732
 H       -2.54427158     0.32595128     0.98685442
 H       -1.52869662     2.38946712     0.04053823
 H       -0.88369987     1.47771459    -1.32395198
 H        0.95888151     1.75765402     0.28287666
 H       -0.06844208     1.19835845     1.61973119
          13
           2,1,3-Benzoxadiazole
 C       -2.13755635    -0.71943305     0.00043291
 C       -2.13755632     0.71941752    -0.00032766
 C       -0.98359129    -1.44992422     0.00031733
 C       -0.98361200     1.44993037    -0.00038725
 C        0.23661572    -0.71753230    -0.00037908
 C        0.23662171     0.71755486     0.00023814
 N        1.48859045    -1.13726901    -0.00065324
 N        1.48860549     1.13726444     0.00068242
 H       -3.09502958     1.22996715    -0.00098388
 H       -0.97897562     2.53307255    -0.00107062
 H       -3.09503020    -1.22997691     0.00109916
 H       -0.97895634    -2.53306649     0.00095761
 O        2.23513916    -0.00000564     0.00005354
          12
           N-nitrodimethylamine
 N       -0.71064881    -0.00004994     0.02537927
 N        0.65969555     0.00002398     0.19980870
 C        1.33163092     1.26381071    -0.06155850
 C        1.33188264    -1.26366409    -0.06141502
 O       -1.26253787     1.09179914    -0.03006289
 O       -1.26246847    -1.09192011    -0.03023308
 H        2.36900791     1.15566709     0.25981651
 H        1.30881911     1.53555028    -1.12536193
 H        0.85551178     2.05766857     0.51140021
 H        1.30985253    -1.53516613    -1.12529979
 H        2.36900722    -1.15551271     0.26075478
 H        0.85539070    -2.05767241     0.51101918
          14
       Dimethylfurazan monoxide
 C       -1.12396246     0.16289996    -0.00007652
 C        0.01692812    -0.68459210    -0.00016655
 N        1.08031958     0.11512617    -0.00011151
 O        0.58902522     1.46722170     0.00001800
 N       -0.77420414     1.42399751     0.00007923
 C       -2.55923025    -0.24531674     0.00002320
 C        0.16324575    -2.16660208     0.00009586
 O        2.28584014    -0.06559803     0.00005985
 H       -2.79638279    -0.84995286     0.88179538
 H       -3.19305383     0.64321657     0.00301044
 H       -2.79807365    -0.84504399    -0.88465264
 H       -0.29724427    -2.61308481    -0.88773237
 H        1.22507370    -2.42140205     0.00732215
 H       -0.30989391    -2.61358275     0.88094664
          19
 1-Nitropiperidine
 C        2.32525042    -0.00041757     0.42962113
 C        1.45801667     1.26914393     0.41971675
 C        1.45713337    -1.26934294     0.41950696
 H        2.98722248    -0.00062197     1.30182924
 H        2.97520497    -0.00040480    -0.45684197
 C        0.45299238    -1.23647591    -0.74226478
 H        0.90106628    -1.35443799     1.36114064
 H        2.08058569    -2.16602139     0.33367831
 C        0.45298233     1.23714744    -0.74150845
 H        2.08187840     2.16549874     0.33337985
 H        0.90251954     1.35505879     1.36164307
 N       -0.33445012     0.00035622    -0.72675135
 H        0.97866069     1.24874457    -1.70351299
 H       -0.23353506     2.08020737    -0.71653734
 H       -0.23347977    -2.07959541    -0.71868793
 H        0.97961428    -1.24718797    -1.70377636
 N       -1.46791096    -0.00001954     0.07935997
 O       -1.93987343     1.08821986     0.38312868
 O       -1.93903103    -1.08863396     0.38318081
          12
  4,5-Dihydro-3-nitro-isoxazole
 C       -0.81995301    -1.25976790    -0.00023445
 C       -2.21971981    -0.62199514    -0.00003693
 C       -0.00171994    -0.00346925    -0.00002803
 H       -0.61488643    -1.87283321    -0.88138218
 H       -0.61482667    -1.87315486     0.88066584
 N       -0.65515818     1.09317341     0.00015864
 O       -1.98611878     0.82909681     0.00010100
 H       -2.80684826    -0.85329571     0.89149486
 H       -2.80701085    -0.85309527    -0.89150432
 N        1.45002979     0.00708678     0.00000032
 O        1.96682886    -1.10817894     0.00025794
 O        2.03638334     1.07376233    -0.00022774
          15
             1,1-Dinitropropane
 C        2.23691628     1.58526778     0.16805703
 C        0.74568248     1.50455692    -0.18068017
 H        2.66961639     2.48439509    -0.27722455
 H        2.79283931     0.72368226    -0.21235786
 H        2.39372817     1.63585871     1.25020301
 C        0.06883274     0.29847547     0.44293723
 H        0.59350621     1.45799583    -1.26256165
 H        0.21485719     2.38868483     0.18068005
 N       -1.43221698     0.23423064     0.16355416
 N        0.65423410    -0.98769266    -0.10695090
 H        0.17165519     0.23655050     1.52608500
 O        0.42584584    -1.22759692    -1.27777434
 O        1.34764445    -1.63632631     0.65384879
 O       -1.97587142    -0.81115634     0.46322111
 O       -1.96258380     1.23018382    -0.28760358
          12
      2,2,3,3,3-Pentafluoro-1-propanol
 C       -0.84379917    -0.32158200     0.01288579
 C        0.41149919     0.57783290     0.02357182
 F       -0.64112040    -1.41564980    -0.71573678
 F       -1.14589124    -0.68474452     1.26316706
 F       -1.87821327     0.34431896    -0.49751174
 C        1.64127836    -0.01295628     0.70936554
 F        0.71355329     0.85171568    -1.27438670
 F        0.06944812     1.73290711     0.63472629
 O        2.13426376    -1.14125521     0.03815284
 H        2.37458383     0.80490390     0.78127385
 H        1.36978849    -0.32154715     1.72170703
 H        2.32067596    -0.88653618    -0.87173066
           6
          Trifluoroethylene
 C       -0.41967370     0.05679354     0.00001454
 C        0.75120850     0.67825308     0.00001433
 F       -0.58094913    -1.24468041     0.00000326
 F       -1.56871003     0.69585026    -0.00001250
 F        1.89581753    -0.00859681    -0.00001240
 H        0.83760876     1.75591209     0.00006423
          15
 1-Fluoro-3-(trifluoromethyl)benzene
 C        2.08189459     0.43343588     0.00045090
 C        0.74331276     0.79831948     0.02252708
 C        2.48145074    -0.89688001    -0.01333251
 F        3.01162256     1.39167472    -0.00298396
 C       -0.21938426    -0.20932771     0.02808543
 C        0.15384993    -1.55304962     0.01876433
 C       -1.68164948     0.16092404     0.00314458
 C        1.50478824    -1.88979288    -0.00303182
 F       -2.15223590     0.22413577    -1.25474151
 F       -2.43166406    -0.74000944     0.65543953
 F       -1.90241621     1.35906630     0.56433469
 H        0.46789345     1.84527526     0.04148517
 H        3.53883529    -1.13475086    -0.02761270
 H       -0.60651923    -2.32429978     0.03572383
 H        1.80152999    -2.93307697    -0.00820297
          22
       2,2-Difluorobiphenyl
 C        0.73652285    -0.08652933     0.15603754
 C        1.34664252    -1.27532779     0.58794567
 C        1.59571181     0.93591344    -0.26574564
 C       -0.73647904     0.08641475     0.15605748
 C        2.72905960    -1.42397437     0.60225897
 H        0.71699318    -2.09110894     0.92061292
 C        2.97707433     0.80878369    -0.26392887
 C        3.54879584    -0.38130467     0.17512964
 H        4.62815462    -0.49027975     0.18233984
 H        3.57732340     1.64262201    -0.60976116
 H        3.16517191    -2.35482803     0.94849539
 F        1.07648629     2.09344166    -0.70291793
 C       -1.34650568     1.27528300     0.58792633
 C       -1.59575770    -0.93595944    -0.26568030
 C       -2.72890161     1.42406106     0.60226096
 C       -2.97711450    -0.80869985    -0.26384062
 C       -3.54873398     0.38144547     0.17518013
 H       -0.71672386     2.09103468     0.92040745
 H       -3.16492415     2.35497962     0.94843544
 F       -1.07671032    -2.09353273    -0.70293779
 H       -4.62808264     0.49052400     0.18235812
 H       -3.57743335    -1.64248844    -0.60966979
          22
       4,4-Difluorobiphenyl
 C        1.46492183    -1.13639372     0.39145693
 C        2.85576584    -1.14525097     0.39323717
 C        0.74126567    -0.00000126    -0.00009121
 C        3.53496092     0.00002249     0.00002142
 C        2.85581037     1.14527805    -0.39328093
 F        4.87221583    -0.00002559     0.00011330
 C        1.46496196     1.13637252    -0.39162004
 C       -0.74127337     0.00001451    -0.00002887
 C       -1.46494928    -1.13638401    -0.39152702
 C       -2.85579227    -1.14529380    -0.39323295
 C       -3.53495643    -0.00001841     0.00002144
 C       -2.85577981     1.14524455     0.39327818
 F       -4.87221381     0.00003695     0.00003065
 C       -1.46493970     1.13639454     0.39154531
 H        0.93134944    -2.02056253     0.72410115
 H        3.41700688    -2.01926933     0.70366026
 H        3.41701451     2.01933145    -0.70366957
 H        0.93143285     2.02055800    -0.72429053
 H       -0.93138737    -2.02056327    -0.72418196
 H       -3.41700938    -2.01932896    -0.70364150
 H       -3.41702150     2.01925243     0.70371485
 H       -0.93137256     2.02055268     0.72421973
          11
            1-Chloropropane
 C        0.02469381    -0.91069448     0.31296719
 H        0.39504812    -1.87739955    -0.02980080
 H       -0.06648761    -0.92734447     1.40086512
 C       -1.28940554    -0.53869545    -0.36120273
Cl        1.35088508     0.27684491    -0.05309068
 H       -1.97759750    -1.37756495    -0.18654857
 H       -1.13243308    -0.48390038    -1.44405609
 C       -1.91499975     0.75964308     0.15293854
 H       -2.10697324     0.70545377     1.23037891
 H       -2.86799051     0.95522301    -0.34727858
 H       -1.25536368     1.61245439    -0.02813824
          14
             1-Chlorobutane
 C       -0.65995321    -0.79881325     0.30912618
 C       -1.47296446     0.28707814    -0.40293832
 H       -0.94998041     1.24533774    -0.31334536
 H       -1.51648037     0.05818377    -1.47621139
 C       -2.89365732     0.41789078     0.15377010
 H       -2.87880608     0.67822982     1.21798845
 H       -3.45453040     1.19740205    -0.37082426
 H       -3.45106817    -0.52011720     0.05085558
 C        0.75028683    -0.99332518    -0.23066952
 H       -0.60811591    -0.58838490     1.38400161
 H       -1.17232025    -1.76669035     0.20565928
Cl        1.81390807     0.45014154     0.06903672
 H        1.25471385    -1.83168671     0.25080765
 H        0.75588856    -1.14623492    -1.31168726
          17
    2-Chloro-3-methylbutane
 H        1.28358455     2.30497253     0.44771600
 C        0.36410612     1.92182512     0.00027846
 C        0.16414374     0.45450893     0.36091068
 H        0.42928738     2.05252796    -1.08417688
 H       -0.47087821     2.52213695     0.37396988
 C       -1.03613248    -0.23089496    -0.31461438
 H        0.09048516     0.33854692     1.44624117
Cl        1.71376367    -0.43615779    -0.06882386
 C       -1.20382101    -1.68639773     0.14292264
 H       -0.84732043    -0.22229809    -1.39619263
 C       -2.33320502     0.55470885    -0.04381804
 H       -0.31142151    -2.28051797    -0.06229361
 H       -2.05075737    -2.15137169    -0.37131612
 H       -1.40379801    -1.73458740     1.22036440
 H       -2.51483126     0.66002667     1.03269416
 H       -3.18746210     0.01904958    -0.46892456
 H       -2.31784234     1.55446543    -0.48465928
          17
    2-Chloro-2-methylbutane
 H       -3.14532726     0.67714276     0.61502795
 C       -2.23742335     0.59819485     0.00936890
 C       -1.23623159    -0.33959872     0.68819433
 H       -1.82062632     1.60202051    -0.10716292
 H       -2.53427889     0.23528008    -0.97915379
 C        0.12599505    -0.51468494    -0.00315633
 H       -1.67433755    -1.34469443     0.76730884
 H       -1.05361379    -0.00154396     1.71398527
 C        1.01099284    -1.47350730     0.79333768
Cl        0.98839600     1.12838116     0.00569561
 C        0.01084452    -0.95255635    -1.46258251
 H        1.12219221    -1.13981369     1.82805110
 H        2.00500783    -1.55324672     0.34664187
 H        0.55506569    -2.47079039     0.79941600
 H       -0.52373764    -1.90896988    -1.51347471
 H        1.00091190    -1.08956244    -1.90420571
 H       -0.53276725    -0.22168359    -2.06365439
          20
             2-Chlorohexane
 C        2.35401277    -1.48851788    -0.00780017
 C        1.25147581    -0.51689132     0.39090119
 H        3.31090950    -1.20451688     0.43571531
 H        2.47215677    -1.51845468    -1.09481530
 H        2.09632928    -2.49589793     0.33924759
 C       -0.10550364    -0.85464827    -0.22235891
 C       -1.27485980     0.00257373     0.27060641
 H       -0.30424906    -1.90958192     0.01709347
 H       -0.02504902    -0.79483519    -1.31492231
 C       -2.61748792    -0.41212922    -0.34287416
 H       -1.07620097     1.05543238     0.04008909
 H       -1.33893731    -0.06620770     1.36584932
 C       -3.78869826     0.44300971     0.15004580
 H       -2.81302900    -1.46867944    -0.11482676
 H       -2.55026229    -0.34559148    -1.43690922
 H       -3.90207616     0.36994224     1.23754132
 H       -4.73296631     0.12770958    -0.30497896
 H       -3.63644468     1.49994192    -0.09505987
Cl        1.76131451     1.17774894    -0.09779992
 H        1.17012048    -0.45810274     1.47935227
          38
           1-Chlorododecane
 C        5.58735116     0.61995829    -0.00020068
 C        4.34804742    -0.26335869    -0.00080566
 C        3.05795374     0.57015326    -0.00081134
 H        4.37165592    -0.91732500     0.87839733
 H        4.37199951    -0.91700759    -0.88024849
 C        1.79061666    -0.29363873    -0.00088106
 H        3.04777601     1.23049732    -0.87896149
 H        3.04767969     1.23044203     0.87740484
 C        0.49594007     0.52736606    -0.00038919
 H        1.80313733    -0.95491486     0.87646081
 H        1.80287609    -0.95452210    -0.87854347
 C       -0.77190203    -0.33470913    -0.00010550
 H        0.48530804     1.18915816    -0.87781484
 H        0.48578914     1.18900352     0.87717707
 C       -2.06759844     0.48485899     0.00052810
 H       -0.76044287    -0.99671787     0.87713692
 H       -0.76102442    -0.99646792    -0.87756362
 C       -3.33569695    -0.37675028     0.00066913
 H       -2.07851354     1.14703740    -0.87668432
 H       -2.07803568     1.14669029     0.87802654
 C       -4.63154058     0.44255821     0.00091199
 H       -3.32464899    -1.03883995     0.87793265
 H       -3.32484988    -1.03874505    -0.87668780
 C       -5.89967302    -0.41854020     0.00047213
 H       -4.64215975     1.10490333    -0.87623342
 H       -4.64234735     1.10441286     0.87844404
 C       -7.19583897     0.40021576     0.00010799
 H       -5.89010183    -1.08094922     0.87770242
 H       -5.88950747    -1.08083985    -0.87685570
 C       -8.45765587    -0.46820664    -0.00094665
 H       -7.20531024     1.06151969    -0.87669385
 H       -7.20622668     1.06112722     0.87720363
 H       -8.49167872    -1.11550990    -0.88460036
 H       -9.36553692     0.14352267    -0.00168208
 H       -8.49338136    -1.11571671     0.88249735
Cl        7.11388183    -0.36032928     0.00062781
 H        5.63620263     1.25285462     0.88774741
 H        5.63735957     1.25287682    -0.88807104
          56
         1-Chlorooctadecane
 C        9.39988152     0.57997299     0.00435364
 C        8.15314331    -0.29278589    -0.00155845
 C        6.87013333     0.55162565    -0.00283050
 H        8.16885858    -0.94900284     0.87614584
 H        8.17379208    -0.94453486    -0.88248548
 C        5.59563231    -0.30151421    -0.00714762
 H        6.86753706     1.21370209    -0.87973591
 H        6.86353762     1.21031505     0.87661443
 C        4.30768628     0.53003871    -0.00677066
 H        5.60112196    -0.96487707     0.86870086
 H        5.60388426    -0.96050385    -0.88627040
 C        3.03304011    -0.32192129    -0.00831910
 H        4.30314036     1.19301648    -0.88335537
 H        4.30222938     1.19060424     0.87163877
 C        1.74364564     0.50755555    -0.00588793
 H        3.03928709    -0.98568267     0.86766236
 H        3.03870954    -0.98210695    -0.88700156
 C        0.46914296    -0.34456845    -0.00502325
 H        1.73693023     1.17056307    -0.88251835
 H        1.73911836     1.16867838     0.87218949
 C       -0.82078120     0.48408951    -0.00139165
 H        0.47673302    -1.00795835     0.87130948
 H        0.47367223    -1.00544177    -0.88327893
 C       -2.09519663    -0.36817748     0.00042169
 H       -0.82855116     1.14716005    -0.87799571
 H       -0.82486779     1.14533651     0.87662071
 C       -3.38524596     0.46029497     0.00383604
 H       -2.08733871    -1.03117219     0.87707587
 H       -2.09088488    -1.02953828    -0.87749735
 C       -4.65979626    -0.39176832     0.00479006
 H       -3.39267048     1.12357754    -0.87262363
 H       -3.38971745     1.12141139     0.88195315
Cl       10.91806986    -0.41319063     0.00617405
 H        9.45194270     1.21007906     0.89409995
 H        9.45740180     1.21482848    -0.88168423
 C       -5.94965568     0.43700571     0.00662204
 H       -4.65295193    -1.05455608     0.88161845
 H       -4.65479703    -1.05336501    -0.87295984
 C       -7.22450829    -0.41456714     0.00534164
 H       -5.95557027     1.10055372    -0.86965421
 H       -5.95524348     1.09789192     0.88490918
 C       -8.51403661     0.41469688     0.00485915
 H       -7.21952031    -1.07738546     0.88216020
 H       -7.21821610    -1.07614344    -0.87241515
 C       -9.78904043    -0.43615557     0.00113014
 H       -8.51803798     1.07836396    -0.87136648
 H       -8.52100195     1.07548692     0.88323972
 C      -11.07870866     0.39283183    -0.00128654
 H       -9.78670610    -1.09944122     0.87777844
 H       -9.78240011    -1.09779990    -0.87674326
 C      -12.34740718    -0.46550935    -0.00603420
 H      -11.08094586     1.05503579    -0.87746386
 H      -11.08580080     1.05298865     0.87640978
 H      -12.38450381    -1.11165799    -0.89042356
 H      -13.25051749     0.15328165    -0.00814366
 H      -12.39014374    -1.11368897     0.87662535
          14
         1,3-Dichlorobutane
 C        1.13939790    -0.33036236     0.44764606
 C        0.18004537     0.69918282    -0.13551091
 H        0.88397120    -1.34348136     0.14076524
 H        1.17208604    -0.28298173     1.53778232
Cl        2.83013631    -0.02978096    -0.12333673
 C       -1.25198526     0.56031364     0.38211627
 H        0.18411712     0.63522915    -1.22817928
 H        0.52902673     1.70427392     0.13112288
 C       -2.17225975     1.66348762    -0.12217301
 H       -1.25988090     0.52732096     1.47461047
Cl       -1.94398130    -1.06387279    -0.11094263
 H       -1.80003263     2.63556197     0.22068483
 H       -3.18799711     1.52867880     0.25557174
 H       -2.20697253     1.67233916    -1.21513328
          18
    1-Chloro-2-ethylbenzene
 C        3.18733646     0.20950332    -0.00002231
 C        1.78358162     0.81842892     0.00002387
 C        0.63169219    -0.16560063     0.00004133
 C       -0.69861087     0.27996156     0.00002191
 C        0.82212846    -1.55196983     0.00000859
Cl       -1.04046769     2.00507424    -0.00001210
 C       -1.78202643    -0.59159461    -0.00000556
 C       -0.24833635    -2.44382177    -0.00000394
 C       -1.55418346    -1.96511163     0.00000194
 H        3.93771412     1.00528617    -0.00062456
 H        3.36207053    -0.41061202    -0.88525364
 H        3.36262241    -0.40967247     0.88575090
 H        1.67429311     1.47973310     0.86897076
 H        1.67429422     1.47974804    -0.86890789
 H        1.83279562    -1.94346870    -0.00019237
 H       -2.78887100    -0.19108448    -0.00002421
 H       -0.05756444    -3.51203081    -0.00005238
 H       -2.39538917    -2.65024033    -0.00003048
          18
    1-Chloro-4-ethylbenzene
 C       -0.49062678     1.13580895     0.00013100
 C       -1.30516673     0.01143903    -0.00001053
 C        0.89526806     0.97383532     0.00022081
 C       -0.75493167    -1.26829577    -0.00011516
 C        1.47990399    -0.29419285     0.00015713
 C        0.62763063    -1.40670048    -0.00004502
Cl       -3.04746261     0.20192259    -0.00005905
 H       -0.93195251     2.12554402     0.00017246
 H        1.51857078     1.86085317     0.00036614
 C        2.98225867    -0.51529024     0.00031055
 H        1.05632765    -2.40547340    -0.00016039
 H       -1.40230517    -2.13732074    -0.00027331
 C        3.85261132     0.74338386    -0.00044510
 H        3.24136019    -1.12965012     0.87300166
 H        3.24137031    -1.13073016    -0.87161223
 H        3.66968765     1.36164415     0.88446094
 H        4.91187399     0.47051409    -0.00046240
 H        3.66939097     1.36081907    -0.88586931
          12
 1,2,3,4-Tetrachlorobenzene
 C       -0.69327385    -2.05704104    -0.00009794
 C       -1.39228661    -0.85327936    -0.00002056
 C        0.69325064    -2.05707913    -0.00011061
 C       -0.70347486     0.36672433    -0.00002344
 C        1.39224764    -0.85331337    -0.00005705
 C        0.70344294     0.36668827    -0.00004310
Cl       -3.12789442    -0.90115965     0.00006577
 H       -1.24416930    -2.98927015    -0.00013349
 H        1.24415261    -2.98930557    -0.00011352
Cl        1.57243640     1.86016057    -0.00002531
Cl       -1.57238155     1.86023524     0.00000091
Cl        3.12787234    -0.90115788     0.00008678
          12
 1,2,3,5-Tetrachlorobenzene
 C        1.18762412     1.21144224    -0.00000439
 C       -0.20445956     1.20391468    -0.00001210
 C        1.86802306     0.00007016     0.00001864
 C       -0.92490923    -0.00001315     0.00001615
 C        1.18768693    -1.21133992     0.00001902
 C       -0.20438399    -1.20388190     0.00000988
Cl       -1.02878719     2.73171252    -0.00003599
 H        1.72357874     2.15093970    -0.00002511
Cl        3.61092894     0.00007228     0.00001254
Cl       -1.02857668    -2.73177004    -0.00004286
Cl       -2.65137732    -0.00008441     0.00005159
 H        1.72368481    -2.15081028    -0.00002596
          12
 1,2,4,5-Tetrachlorobenzene
 C       -0.00000807    -1.38941381     0.00000190
 C        1.20904160    -0.69975886    -0.00000820
 C       -1.20905195    -0.69976024     0.00000760
 C        1.20905523     0.69976289    -0.00000834
 C       -1.20903940     0.69976083     0.00000751
 C        0.00000991     1.38941806    -0.00000281
Cl        2.68681425    -1.60786015     0.00000108
 H        0.00000395    -2.47162617     0.00000281
Cl       -2.68684335    -1.60783559    -0.00000153
 H       -0.00000134     2.47163049    -0.00000352
Cl        2.68684228     1.60783897     0.00000178
Cl       -2.68681577     1.60785360    -0.00000051
          12
         Pentachlorobenzene
 C        0.00000111    -1.80842569    -0.00000609
 C        1.20366092    -1.11501246    -0.00001513
 C       -1.20365905    -1.11502920     0.00001321
 C        1.21991348     0.28548414     0.00000324
 C       -1.21987428     0.28546056     0.00001588
 C        0.00001507     0.98226453     0.00000532
Cl        2.67738210    -2.02907543    -0.00001555
 H        0.00001263    -2.89010377    -0.00001930
Cl       -2.67740541    -2.02905488     0.00000680
Cl       -0.00003048     2.70960062    -0.00002025
Cl        2.71834712     1.14234139     0.00002609
Cl       -2.71831334     1.14233092    -0.00000217
          22
       2,2-Dichlorobiphenyl
Cl       -1.15148766     2.00942085    -1.16920994
 C       -1.66889372     0.63512263    -0.21175497
 C       -0.72930039    -0.15184362     0.46668495
 C       -3.03233380     0.35181885    -0.16529133
 C       -1.21356439    -1.24495359     1.19818353
 C        0.72914065     0.15153254     0.46681581
 C       -3.48273147    -0.73793343     0.57210243
 C       -2.57089765    -1.53945517     1.25547605
 C        1.66899328    -0.63520058    -0.21152897
 C        1.21307016     1.24479994     1.19828614
Cl        1.15202569    -2.00962067    -1.16900151
 C        3.03235538    -0.35153840    -0.16496768
 C        2.57031293     1.53971435     1.25560471
 C        3.48242174     0.73840427     0.57234331
 H       -3.72485462     0.98395097    -0.70809438
 H       -0.50002235    -1.86555913     1.72992248
 H       -4.54457375    -0.95784832     0.60869379
 H       -2.91472048    -2.39121782     1.83252890
 H        0.49937900     1.86528707     1.72997172
 H        3.72508292    -0.98357528    -0.70761630
 H        2.91383712     2.39169808     1.83250886
 H        4.54419846     0.95862779     0.60896512
          22
       4,4-Dichlorobiphenyl
 C       -3.54158831    -0.00001442    -0.00001134
Cl       -5.29114076    -0.00001521     0.00007437
 C       -2.85490188     1.14580587    -0.39046622
 C       -2.85485049    -1.14582545     0.39038629
 C       -1.46431884     1.13735194    -0.38786467
 C       -1.46427774    -1.13728821     0.38772519
 C       -0.74090362     0.00004665    -0.00006642
 C        0.74087894     0.00000466    -0.00003403
 C        1.46428774    -1.13731193    -0.38780184
 C        1.46430092     1.13730034     0.38779268
 C        2.85486810    -1.14580784    -0.39039678
 C        2.85487899     1.14579893     0.39046362
 C        3.54160119    -0.00000601     0.00002797
Cl        5.29114947    -0.00000194     0.00001550
 H       -3.40338893     2.02723537    -0.70072620
 H       -3.40327158    -2.02729977     0.70063188
 H       -0.93253895     2.02347916    -0.71824206
 H       -0.93243704    -2.02340268     0.71803927
 H        0.93252664    -2.02345676    -0.71816657
 H        0.93247419     2.02341363     0.71812910
 H        3.40332009    -2.02727209    -0.70062416
 H        3.40331145     2.02724899     0.70076423
          11
             1-Bromopropane
 C       -0.66399867    -1.01535611    -0.31265083
 C       -1.91316096    -0.48928862     0.37830154
Br        0.92912574     0.11434215     0.02129199
 H       -0.37865544    -2.00268206     0.04787405
 H       -0.76791426    -1.03858381    -1.39795168
 H       -1.73004615    -0.42313969     1.45623194
 C       -2.42237114     0.84929195    -0.15981842
 H       -2.68629008    -1.25927053     0.24091158
 H       -1.68278157     1.64061846    -0.01098659
 H       -2.63779023     0.78711849    -1.23232467
 H       -3.34364567     1.14548792     0.35020453
          14
          1,2-Dibromobutane
 C        0.73960452     0.26296999    -1.24226376
 C       -0.64605478     0.65860817    -0.76172858
 H        1.16280608     1.07680520    -1.83490842
 H        0.71614373    -0.64992129    -1.83350553
Br        2.05120948    -0.06507239     0.18705601
Br       -1.54865408    -0.90153388     0.07899008
 C       -0.69926367     1.88358011     0.14589686
 H       -1.24764806     0.82865821    -1.66037056
 H       -0.21322072     1.64746452     1.09664177
 C       -2.10668901     2.43498766     0.38070548
 H       -0.07951031     2.65360297    -0.33617238
 H       -2.73762053     1.70434773     0.89333822
 H       -2.59458679     2.69890494    -0.56424498
 H       -2.06311234     3.33723235     0.99737027
          23
         1,2-Dibromoheptane
 C       -1.54116298    -0.36823678    -1.26525900
 C       -0.22203333     0.33013752    -0.98215816
 H       -1.39155298    -1.12253859    -2.04065796
 H       -2.31068226     0.33442404    -1.57779508
Br       -2.30588308    -1.34750533     0.26026837
Br       -0.52142140     1.89052744     0.21521268
 C        0.89401053    -0.56637587    -0.45609620
 H        0.08355414     0.80327123    -1.92077910
 H        0.63813760    -0.90752768     0.55175471
 C        2.28710837     0.07046146    -0.47035085
 H        0.89984376    -1.46378422    -1.09315822
 C        3.37931481    -0.89031264     0.01393762
 H        2.28310063     0.96792906     0.15874435
 H        2.52389253     0.40850494    -1.48912954
 C        4.78011729    -0.26743697     0.00496564
 H        3.37960913    -1.79315852    -0.61321560
 H        3.13921705    -1.22902893     1.03130761
 C        5.86806985    -1.22955054     0.49139854
 H        4.77840984     0.63327103     0.63280717
 H        5.01842736     0.07239044    -1.01181161
 H        5.67452058    -1.55903106     1.51835972
 H        6.85556189    -0.75776503     0.47389754
 H        5.91551495    -2.12500567    -0.13854269
          14
          2,3-Dibromobutane
 C        0.52712134    -1.89980232    -1.15022798
 C        0.65894112    -0.38564677    -1.10389128
 H        0.05289880    -2.28242830    -0.24489920
 H       -0.09067187    -2.18478717    -2.01083916
 H        1.50773187    -2.36698983    -1.25968392
 C       -0.65884595     0.38551871    -1.10393122
Br        1.83604402     0.12855349     0.41283627
 H        1.21980466    -0.02907705    -1.97273763
 C       -0.52738283     1.89970570    -1.15039256
 H       -1.21962223     0.02866781    -1.97270907
Br       -1.83600560    -0.12851064     0.41287966
 H        0.09045695     2.18482259    -2.01090909
 H       -1.50814105     2.36651939    -1.26009763
 H       -0.05348546     2.28259253    -0.24498976
          14
       1,2-Dibromo-2-methylpropane
 C        1.61866046     1.99982089     0.71493302
 C        0.69224292     1.02332176    -0.01939874
 H        1.78298467     1.69749492     1.75196770
 H        1.17188016     3.00164604     0.71002538
 H        2.58777886     2.05518546     0.21474182
 C       -0.60625607     0.91469087     0.77753360
Br        1.60127459    -0.76565371     0.00280018
 H       -0.42702231     0.51878984     1.77524021
Br       -2.00341086    -0.22688426     0.00002740
 H       -1.06270264     1.90413394     0.85252232
 C        0.48950581     1.42977212    -1.47488831
 H       -0.01896196     2.40167664    -1.50954944
 H       -0.12155543     0.70411635    -2.01245122
 H        1.45168730     1.52700573    -1.98223555
          17
 2,3-Dibromo-2-methylbutane
 C        0.53015885    -1.11962156     1.87968080
 C        0.62096633    -1.06143363     0.36072665
 H       -0.09918901    -1.95923432     2.19132233
 H        1.52350910    -1.26683202     2.30744362
 H        0.10769879    -0.19773548     2.28344166
 C       -0.70164242    -0.91082664    -0.41619319
Br        1.95855025     0.33406708    -0.12063727
 H        1.08968043    -1.97302821    -0.02130807
 C       -0.49529584    -0.82422386    -1.92760625
 H        0.03186171    -1.72335189    -2.27149267
 H       -1.45955584    -0.77667916    -2.43812940
 H        0.09538956     0.04737006    -2.20711538
 C       -1.63906505    -2.07932693    -0.07758575
Br       -1.64705241     0.76888441     0.15042208
 H       -1.14689077    -3.02820069    -0.32551894
 H       -1.92061135    -2.09723902     0.97547363
 H       -2.55234023    -2.00568050    -0.67156278
          14
          1,4-Dibromobutane
 C       -0.33830159    -0.55451926     0.21584782
 C       -1.63999351    -0.89649386    -0.49294827
 H       -1.56342017    -0.78597530    -1.57483844
 H       -1.99323381    -1.90075520    -0.25717163
Br       -3.10486463     0.30752487     0.05055340
 C        0.78550174    -1.51323525    -0.20496863
 H       -0.05301592     0.47570928    -0.01531920
 H       -0.48609622    -0.61047156     1.30029948
 C        2.11650960    -1.25488727     0.48681323
 H        0.49924000    -2.54577697     0.04418289
 H        0.92814006    -1.48184603    -1.29111873
 H        2.01676430    -1.19592506     1.57091746
 H        2.85933673    -2.00851631     0.22967589
Br        2.93621440     0.46240902    -0.05135941
           9
        (1E)-1-bromoprop-1-ene
Br        1.05060342    -0.02782976     0.00000001
 C       -0.78098744     0.49160251    -0.00000001
 C       -1.78265548    -0.37793122    -0.00000013
 C       -3.22840460     0.02786790     0.00000005
 H       -0.90076759     1.56766205    -0.00000019
 H       -1.56649267    -1.44340616     0.00000006
 H       -3.34535391     1.11499503    -0.00000320
 H       -3.74526405    -0.37265234     0.88043009
 H       -3.74526595    -0.37265786    -0.88042633
          18
     1,2-Dibromocyclohexane
 C       -0.52463637     2.31673747     0.55908770
 C        0.52742958     2.31558539    -0.55979354
 C       -0.42392311     1.05139545     1.42200481
 C        0.42383744     1.05029827    -1.42234815
 C        0.46701134    -0.23814988    -0.60370304
 C       -0.46757658    -0.23749299     0.60403238
Br        2.32580868    -0.55950692     0.09156802
Br       -2.32619048    -0.55901649    -0.09145058
 H       -0.40021018     3.19857726     1.19611379
 H       -1.52865485     2.38146848     0.12316145
 H        0.40486651     3.19762825    -1.19689468
 H        1.53152243     2.37807719    -0.12381962
 H       -1.20848211     1.02634601     2.18273674
 H        0.53661597     1.04743699     1.95411804
 H        1.20726861     1.02387183    -2.18419020
 H       -0.53760512     1.04771230    -1.95284294
 H        0.29949076    -1.11648579    -1.22279800
 H       -0.30042248    -1.11543820     1.22378992
          21
    1,2-Dibromocycloheptane
 C       -0.41348168     0.13612472     0.92616885
 C       -1.60141668    -0.52275773     1.63995610
 C        0.49267841    -0.86876053     0.21463065
 H        0.17368874     0.67211566     1.66944361
Br       -1.01091082     1.60552876    -0.27475862
 C        0.10874764    -1.38348666    -1.17455759
 H        0.61104910    -1.70633645     0.90599753
Br        2.35272993    -0.15588868     0.11461229
 C       -1.35941980    -1.84017948    -1.36152129
 H        0.78501842    -2.21638484    -1.39091836
 H        0.33161328    -0.60610691    -1.90954481
 C       -2.63999962    -1.27075643     0.79628257
 H       -2.10731843     0.25060411     2.22686249
 H       -1.15827865    -1.21928783     2.36759080
 C       -2.09804782    -2.37772349    -0.12363782
 H       -3.19633018    -0.54897787     0.18650148
 H       -3.36566602    -1.70574788     1.49366611
 H       -1.94388401    -1.00623070    -1.76402350
 H       -1.35516292    -2.61099641    -2.13995084
 H       -2.95166934    -2.97092953    -0.47092013
 H       -1.46345736    -3.07334796     0.44325196
          24
     1,2-Dibromocyclooctane
 C       -0.19849069     0.41973562     0.90200783
 C       -1.54005922     0.33237013     1.64981972
 C        0.37627823    -0.88318713     0.33553624
 H        0.52902801     0.80493703     1.61384464
Br       -0.24621814     1.87565896    -0.45424404
 C       -0.14878882    -1.46834935    -0.97998101
 H        0.30181623    -1.62862933     1.13233106
Br        2.36232195    -0.65151191     0.18168055
 C       -1.37003235    -2.40586200    -0.87487605
 H        0.66486248    -2.05905281    -1.40509532
 H       -0.34189076    -0.65754085    -1.68928765
 C       -2.87067805     0.17471716     0.89600931
 H       -1.60100221     1.25711357     2.23284177
 H       -1.43571241    -0.47894785     2.38566699
 C       -3.30814521    -1.23826219     0.47410438
 H       -2.88241709     0.84448142     0.02874311
 H       -3.63988699     0.55939838     1.57573609
 C       -2.77623413    -1.78607043    -0.86011107
 H       -4.40165628    -1.21717516     0.39479208
 H       -3.08729724    -1.95300149     1.28011395
 H       -1.31814645    -3.05948675    -1.75348897
 H       -1.25110352    -3.07265340    -0.00897627
 H       -2.83920707    -1.00349193    -1.62832353
 H       -3.46902243    -2.57322755    -1.18206052
          15
        (Bromomethyl)benzene
 C        1.47095432     1.20567395     0.29496918
 C        2.75541577     1.20615072    -0.24024998
 C        0.81535342     0.00020158     0.56804401
 C        3.40029252    -0.00022943    -0.50928744
 C        1.47071330    -1.20548679     0.29534416
 C        2.75517472    -1.20639861    -0.23987098
 H        0.96842985     2.14600444     0.50226470
 H        3.25433209     2.14788874    -0.44510626
 H        4.40266398    -0.00039567    -0.92516616
 H        0.96796121    -2.14562444     0.50294952
 H        3.25389244    -2.14830291    -0.44444282
 C       -0.55316507     0.00043468     1.16191916
 H       -0.76032782     0.89292530     1.74888828
Br       -1.98676456    -0.00006328    -0.23670480
 H       -0.76034582    -0.89166167     1.74949150
          11
 1-Chloro-1,1,3,3,3-pentafluoropropane
 C       -1.56479863    -0.19736769    -0.00003560
 C       -0.17267074    -0.82422814    -0.00011523
 F       -2.48381764    -1.17380923     0.00052930
 F       -1.77558505     0.56021654    -1.08084990
 F       -1.77489990     0.56091661     1.08041351
 C        0.96071053     0.19368794     0.00000690
 H       -0.08185876    -1.45299090    -0.88704148
 H       -0.08192840    -1.45296723     0.88684313
 F        0.91647214     0.97857258    -1.07988913
Cl        2.55382792    -0.66668491    -0.00010129
 F        0.91651615     0.97830653     1.08008409
          11
 3,3-Dichloro-1,1,1-trifluoropropane
 C       -0.93172505    -0.13111702     0.30447615
 C        0.23574469    -0.70410667    -0.49121131
Cl       -2.41823452    -1.08003699    -0.04777693
Cl       -1.20808292     1.60457603    -0.04318563
 H       -0.76517141    -0.20814509     1.37590974
 C        1.60082861    -0.20112745    -0.03536255
 H        0.11663993    -0.49344754    -1.55591545
 H        0.24173501    -1.78845413    -0.35326652
 F        1.81964409     1.07888045    -0.34294810
 F        2.56453284    -0.92827230    -0.61686972
 F        1.74054690    -0.32940055     1.29581854
           8
     1,1,1-Trifluoro-2-bromoethane
 C       -1.36946782     0.02304478    -0.00002536
 C       -0.17496157     0.96352567    -0.00023984
 F       -1.39437752    -0.75850664    -1.08090293
 F       -1.39411432    -0.75833544     1.08099317
 F       -2.49196058     0.76224344     0.00009770
Br        1.51118292    -0.00877373     0.00000473
 H       -0.20177811     1.58227531    -0.89507626
 H       -0.20180947     1.58267279     0.89432048
           8
 1-Bromo-1,1,2,2-tetrafluoroethane
 C       -0.35225075     0.51384663     0.09335258
 C       -1.36902014    -0.48932640    -0.48630992
 F       -0.61490176     0.74302902     1.37571492
 F       -0.43915920     1.66093327    -0.58006508
Br        1.47096094    -0.19252561    -0.08180929
 F       -2.59485198     0.05146411    -0.33536304
 F       -1.31188294    -1.63521898     0.20986324
 H       -1.17416673    -0.67776319    -1.54791710
           8
 1,1,2-Trifluoro-2-chloro-1-bromoethane
 C       -0.04785703    -0.70110883     0.16535768
 C       -1.25707697    -0.10576797    -0.58837319
 F        0.17274423    -1.92621496    -0.31944036
 F       -0.29238911    -0.79899564     1.46611418
Br        1.56725970     0.37583283    -0.12337331
 F       -2.26409946    -1.00027129    -0.48727138
 H       -1.00460424     0.06078032    -1.63690147
Cl       -1.76518607     1.45098730     0.11252099
           8
   1,2-Dibromo-1,2-dichloroethane
 C       -0.65688900    -0.57833352     0.39442180
 C        0.65690286    -0.57834712    -0.39444545
Br        1.73011462     1.00313016     0.04540448
Cl        1.60739649    -2.04976215    -0.04243804
Br       -1.73009320     1.00315366    -0.04540291
Cl       -1.60745068    -2.04972421     0.04244344
 H       -0.47683938    -0.54476781     1.46583427
 H        0.47687719    -0.54479857    -1.46586379
          27
            Adamantan-1-ol
 C       -1.33671792     0.73610401     1.25973636
 C       -0.81357307     1.45868197     0.00191801
 C       -0.84146282    -0.72416103     1.25942869
 C       -1.33726549     0.73922033    -1.25742252
 C        0.72789582     1.43725484     0.00145443
 C       -1.36222645    -1.44271511    -0.00178312
 C        0.70124110    -0.73525931     1.25475758
 C       -0.84162358    -0.72096382    -1.26122242
 H       -2.45938275    -1.45442446    -0.00180990
 H       -1.03280254    -2.48969521    -0.00308141
 H       -0.99017202     1.25784083    -2.15994284
 H       -2.43412260     0.76366221    -1.27693150
 C        0.70101141    -0.73212007    -1.25673163
 C        1.23048512    -0.01390015    -0.00009574
 H        1.09917376    -0.23380919    -2.14850724
 H        1.07282719    -1.76672408    -1.27154223
 H        1.12590225     1.95255098     0.88349052
 H        1.12551262     1.95383450    -0.88002351
 H       -0.98881825     1.25214994     2.16342418
 H       -2.43355340     0.76104587     1.28000619
 H        1.07305689    -1.76988538     1.26674731
 H        1.09922475    -0.23898354     2.14772328
 H       -1.20877601    -1.23310215    -2.15834837
 O        2.65295974     0.05117556    -0.00003306
 H       -1.16151402     2.49813985     0.00321102
 H       -1.20842867    -1.23880224     2.15519917
 H        2.98877894    -0.85148704     0.00043807
          27
            Adamantan-2-ol
 C        0.17231509    -0.97026151    -1.41625381
 C       -0.64505560    -1.49291165    -0.21756505
 C        0.50306608     0.51983204    -1.20105636
 C       -1.94963202    -0.68044700    -0.08968032
 C        0.19063067    -1.33461464     1.06882654
 C       -0.80056646     1.33335636    -1.07093515
 C        1.32883863     0.69162045     0.09177260
 C       -1.61582518     0.80959356     0.12837069
 H       -1.38579439     1.24887707    -1.99512850
 H       -0.57261418     2.39868936    -0.93575055
 H       -2.54785838    -1.05793429     0.74964399
 H       -2.55974544    -0.79987455    -0.99449779
 C       -0.77967206     0.96681370     1.41432700
 C        0.52480408     0.15473305     1.28773136
 H       -1.35055575     0.61544450     2.28277122
 H       -0.55454216     2.02665346     1.59055344
 H        1.11608400    -1.91363800     0.99476002
 H       -0.36719814    -1.71746640     1.93289873
 H        1.09874350    -1.54515406    -1.51774067
 H       -0.39367547    -1.09438203    -2.34822112
 H        1.52159142     1.76676256     0.24937505
 O        2.56582689    -0.01180003     0.04942033
 H       -2.54365336     1.38656505     0.22037760
 H       -0.88541929    -2.55149504    -0.37213851
 H        1.08964194     0.89916176    -2.05017254
 H        1.13265102     0.27114798     2.19200190
 H        3.04786532     0.28113136    -0.72993078
          25
           Adamantan-2-one
 C       -0.27982584    -1.25935301    -1.26170852
 C       -1.17174320    -0.00242311    -1.26074281
 C        0.61449751    -1.26837337     0.00282878
 C       -2.05966722    -0.00029225    -0.00060948
 C       -0.28014175     1.25474145    -1.26637912
 C       -0.28076700    -1.25438880     1.26664581
 C        1.46318936    -0.00008780     0.00025706
 C       -1.17255115     0.00268747     1.26026866
 H       -0.89814377    -2.16141201     1.28335521
 H        0.34256498    -1.27519412     2.16869902
 H       -2.71408507     0.88051606    -0.00281867
 H       -2.71240543    -0.88235171     0.00110964
 C       -0.28033597     1.25943482     1.26173621
 C        0.61471788     1.26837855    -0.00225189
 H       -0.89697609     2.16701807     1.27543632
 H        0.34332235     1.28314044     2.16350389
 H        0.34325835     1.27599675    -2.16838287
 H       -0.89758025     2.16174472    -1.28263063
 H        0.34410176    -1.28341167    -2.16326456
 H       -0.89706352    -2.16655693    -1.27550047
 O        2.67200145    -0.00022902    -0.00000915
 H       -1.80423823     0.00462311     2.15605854
 H       -1.80302159    -0.00421801    -2.15683027
 H        1.28547460    -2.13162543     0.00475322
 H        1.28585368     2.13150816    -0.00387539
          31
       1-Acetyladamantane
 C       -0.11775060     1.42001729     0.41004080
 C        1.42103433     1.37089031     0.38408906
 C       -0.70687708     0.04299062     0.03317755
 C       -0.20768639    -0.33416782    -1.39256281
 C       -0.18646400    -1.02197701     1.03238601
 C       -2.23998023     0.11479124     0.01069278
 C        1.33335769    -0.38215720    -1.41717321
 C        1.89912801     0.99830545    -1.03278841
 C        1.83047003    -1.43960588    -0.41219113
 C        1.35517632    -1.06551287     1.00568632
 C        1.92028475     0.31550462     1.38992834
 C       -3.02943410    -1.18788975    -0.00806842
 O       -2.81853469     1.17859044     0.00047860
 H       -0.49466682     2.17900781    -0.28190665
 H       -0.47420500     1.70938857     1.40578852
 H        1.81661527     2.35600766     0.65781521
 H       -0.57557239     0.40418975    -2.11549483
 H       -0.61230780    -1.30824212    -1.69396398
 H       -0.58430191    -2.01186964     0.78012263
 H       -0.53764059    -0.78413866     2.04503799
 H        1.66380296    -0.64970575    -2.42793146
 H        1.56846018     1.75617009    -1.75405309
 H        2.99567486     0.97799114    -1.07037668
 H        1.45265186    -2.43247948    -0.68875676
 H        2.92578356    -1.49763396    -0.43865878
 H        1.70260876    -1.81996969     1.72142977
 H        3.01718960     0.28404393     1.39495776
 H        1.60379232     0.58343928     2.40597514
 H       -4.06223864    -0.97234679    -0.28522128
 H       -3.02131637    -1.63603511     0.99225741
 H       -2.60249782    -1.92604127    -0.69291937
          29
     Adamantane-1-carboxylic acid
 C       -0.17074919     0.70023311    -1.26377943
 C        1.37062722     0.73667454    -1.25984695
 C       -0.68727474    -0.04211961    -0.00038765
 C        1.91936252    -0.70325070    -1.25803080
 C        1.86311645     1.47756655    -0.00101356
 C       -0.11704100    -1.47704835     0.00101718
 C       -0.17147286     0.70249821     1.26203420
 C        1.42249885    -1.43937568     0.00148697
 H       -0.49140824    -2.01747630    -0.87452743
 H       -0.49225266    -2.01568771     0.87728986
 H        3.01614212    -0.68558983    -1.28064109
 H        1.58993254    -1.23382560    -2.16013102
 C        1.91876385    -0.70103768     1.25980805
 C        1.36990264     0.73891164     1.25888135
 H        3.01551281    -0.68338947     1.28268217
 H        1.58905457    -1.22987677     2.16279950
 H        1.49649539     2.51246234    -0.00226295
 H        2.95874566     1.52950245    -0.00059466
 H       -0.55936921     1.72735766    -1.30128691
 H       -0.53858184     0.19358797    -2.16419862
 H        1.80518606    -2.46633451     0.00253037
 H        1.71543263     1.26356643    -2.15713597
 C       -2.21823182    -0.10603552    -0.00047657
 H        1.71416079     1.26753546     2.15535953
 H       -0.53987378     0.19733427     2.16303150
 H       -0.56008386     1.72966361     1.29689799
 O       -2.85608649    -1.12258213     0.00009732
 O       -2.86962643     1.08744790     0.00037482
 H       -2.23642272     1.81404111    -0.00364783
          29
     Adamantane-2-carboxylic acid
 C        1.37550324    -0.58202839     1.59118722
 C        2.15736739     0.42614540     0.72399650
 C        0.07947242    -1.00001410     0.86692720
 C        2.51019179    -0.22113480    -0.63067056
 C        1.28423323     1.67202275     0.47623688
 C        0.44092224    -1.64818083    -0.48628894
 C       -0.78894332     0.26078394     0.65296067
 C        1.21592022    -0.64034256    -1.35664789
 H        1.05558276    -2.53905487    -0.30646798
 H       -0.46815770    -1.98066103    -0.99373792
 H        3.08123848     0.48513315    -1.24714613
 H        3.15178879    -1.09710207    -0.47299029
 C        0.33361375     0.60132043    -1.59921799
 C       -0.01383378     1.26223687    -0.24949152
 H        0.85946087     1.32479352    -2.23451752
 H       -0.58151721     0.31646605    -2.13275817
 H        1.04536650     2.16518945     1.42730717
 H        1.83110701     2.40199330    -0.13349078
 H        1.14191598    -0.13875719     2.56817544
 H        1.99174511    -1.46859757     1.78441757
 H        1.46596383    -1.10069662    -2.31937837
 H        3.07609061     0.72303544     1.24304009
 H       -0.61588165     2.16345349    -0.43065933
 C       -2.19379555    -0.07084206     0.14700303
 H       -0.94519228     0.74548842     1.63011886
 H       -0.48212690    -1.71535258     1.47453375
 O       -2.62126624    -1.17709895    -0.03726810
 O       -3.00456906     0.99962532    -0.06400574
 H       -2.53284799     1.81728050     0.13157789
          32
 Carbomethoxyadamantane
 C        1.59278938    -0.82930341    -1.25977537
 C        0.06586593    -0.62045748    -1.26179280
 C        1.99998125    -1.62164851    -0.00161872
 C        2.30140407     0.53931681    -1.25787737
 C       -0.35780106     0.17891747     0.00017582
 C        0.36569394     1.54204548     0.00188642
 C        0.06538117    -0.62345640     1.26021442
 C       -1.86488001     0.39655477     0.00001949
 C        1.59233128    -0.83220159     1.25810602
 C        2.30147934     0.53610496     1.25915026
 C        1.89136471     1.32788180     0.00167722
 O       -2.53660528    -0.77614754    -0.00038128
 O       -2.42187454     1.46683471     0.00027494
 H        1.87656143    -1.39162889    -2.15725107
 H       -0.23824612    -0.07278238    -2.16299722
 H       -0.45319371    -1.58412148    -1.27951335
 H        1.51690346    -2.60703504    -0.00282182
 H        3.08315071    -1.79703540    -0.00137714
 H        3.38963686     0.39978301    -1.27949322
 H        2.03388680     1.10395462    -2.16006226
 H        0.05746907     2.12277530    -0.87430751
 H        0.05762982     2.12078754     0.87941902
 H       -0.23918781    -0.07825835     2.16276520
 H       -0.45363047    -1.58720853     1.27515903
 H        1.87582058    -1.39647741     2.15443717
 H        2.03557803     1.09865793     2.16311591
 H        3.38960151     0.39545074     1.27944231
 H        2.38982539     2.30420541     0.00286591
 C       -3.96268936    -0.66849973     0.00000067
 H       -4.33907766    -1.69204730    -0.00022479
 H       -4.31075115    -0.13302099    -0.88739493
 H       -4.31022851    -0.13360489     0.88794903
          28
        1-Aminoadamantane
 C        0.69791443     0.00914231    -1.45851708
 C       -0.84430832     0.00904126    -1.44988981
 C        1.25352077    -0.00003219    -0.01308961
 C       -1.34715450    -1.25423433    -0.72322401
 C       -1.34716177     1.26320796    -0.70771131
 C        0.72636572    -1.25764101     0.70723468
 C        0.72652356     1.24846999     0.72293431
 C       -0.81465337    -1.26342116     0.72366614
 H        1.10180386    -2.15593613     0.19718276
 H        1.12818992    -1.27922353     1.72681055
 H       -2.44433242    -1.27618318    -0.72101350
 H       -1.01139391    -2.15385625    -1.25492846
 C       -1.32047706    -0.00900028     1.46363696
 C       -0.81451440     1.25437356     0.73916202
 H       -2.41730943    -0.00929828     1.50015134
 H       -0.96623008    -0.01544341     2.50215006
 H       -1.01154697     2.16931199    -1.22832106
 H       -2.44434680     1.28520255    -0.70521726
 H        1.07569783     0.89502600    -1.98747238
 H        1.07549516    -0.86980345    -1.99907151
 H       -1.16884714    -2.16332167     1.24027500
 H       -1.21830657     0.01544206    -2.48076807
 H       -1.16853893     2.14781610     1.26697442
 H        1.12807536     1.25706386     1.74283000
 H        1.10250913     2.15320012     0.22471673
 N        2.71991328    -0.00037199     0.05758238
 H        3.08400465    -0.80850439    -0.44283516
 H        3.08366870     0.81479393    -0.43156462
          27
        1-Cyanoadamantane
 C       -0.45402164     1.12420350    -0.93418253
 C        1.08678151     1.11814229    -0.92938836
 C       -0.98096538    -0.00006007    -0.00004193
 C        1.59869531    -0.24590166    -1.43327783
 C        1.59875056     1.36423944     0.50372593
 C       -0.45398762    -1.37122156    -0.50635349
 C       -0.45412252     0.24698591     1.44060144
 C        1.08680493    -1.36392855    -0.50361009
 H       -0.83688006    -1.56001928    -1.51560962
 H       -0.83692684    -2.17066306     0.13793857
 H        2.69532543    -0.24992918    -1.45678020
 H        1.25649671    -0.42211788    -2.46074885
 C        1.59873799    -1.11828993     0.92957976
 C        1.08670810     0.24584005     1.43295146
 H        2.69538097    -1.13680204     0.94485226
 H        1.25687479    -1.92010972     1.59597966
 H        1.25665690     2.34222889     0.86468967
 H        2.69538814     1.38667106     0.51206010
 H       -0.83682070     2.09245973    -0.59245229
 H       -0.83706331     0.96632177    -1.94867406
 H        1.44461760    -2.33561396    -0.86244259
 H        1.44451920     1.91475337    -1.59149466
 H        1.44440081     0.42093665     2.45391188
 H       -0.83696357    -0.53265750     2.10879867
 H       -0.83729328     1.20451525     1.81102642
 C       -2.44653172    -0.00004716    -0.00005253
 N       -3.60330628     0.00003420    -0.00003464
          27
        2-Cyanoadamantane
 C        1.11622307    -1.10767289     1.26691263
 C        1.91432311    -0.71953902     0.00614226
 C       -0.24160873    -0.37842561     1.27287474
 C        1.11622136    -1.12961120    -1.24765359
 C        2.14287034     0.80573663    -0.00728538
 C       -1.03481537    -0.81782952     0.00730660
 C       -0.01515014     1.14581848     1.24789344
 C       -0.24172409    -0.40076124    -1.26587700
 H        1.67771132    -0.87448775    -2.15453315
 H        0.96416351    -2.21651503    -1.26342728
 C       -0.01549845     1.12374755    -1.26722283
 C        0.78337661     1.53387882    -0.01327840
 H        0.53008167     1.40884960    -2.17490743
 H       -0.97728340     1.64864645    -1.29476965
 H        2.72801519     1.10572150     0.87115434
 H        2.72719783     1.09016480    -0.89146747
 H        1.67798026    -0.83724589     2.16916626
 H        0.96358084    -2.19402850     1.30113007
 H       -0.81297197    -0.69526306    -2.15241444
 H        2.87961562    -1.23855244     0.01068437
 H        0.94524691     2.61761490    -0.02284805
 H       -0.97677609     1.67132896     1.26668248
 H        0.53069194     1.44623424     2.15046387
 H       -0.81264298    -0.65756051     2.16450393
 C       -2.39481908    -0.27361683     0.00238679
 H       -1.13483310    -1.91128777     0.01694141
 N       -3.46695294     0.16088125    -0.00162264
          30
   Adamantane-1-carboxamide
 C       -1.86379279    -1.46606649     0.00193435
 C       -1.36444767    -0.72775013     1.25939602
 C       -1.36474336    -0.73090244    -1.25752585
 C        0.17486090    -0.69692913     1.26023578
 C       -1.90544556     0.71541633     1.25775290
 C        0.17451517    -0.70045999    -1.25868316
 C       -1.90585277     0.71222757    -1.25917107
 C        0.69995105     0.04010932    -0.00032445
 H        0.54031413    -0.18862422     2.16248480
 H        0.59032840    -1.70893477     1.27293927
 C        0.13894054     1.47972973    -0.00200123
 C       -1.40508500     1.44934108    -0.00168210
 H        0.49047684     2.02649456     0.88380536
 H        0.49026304     2.02468710    -0.88899594
 H       -3.00253345     0.70991617     1.27636634
 H       -1.57409809     1.24448261     2.16064588
 H       -2.96029968    -1.51225169     0.00208334
 H       -1.49939952    -2.50075044     0.00323613
 H       -1.71348615    -1.25102681     2.15742652
 H       -1.78152283     2.47910724    -0.00293883
 H       -1.57505738     1.23935002    -2.16338447
 H       -3.00293665     0.70623333    -1.27740855
 H       -1.71394005    -1.25644259    -2.15417569
 H        0.54025662    -0.19519198    -2.16248065
 H        0.58962690    -1.71262794    -1.26821491
 C        2.23320630    -0.07021769    -0.00012109
 N        2.94807991     1.09207387    -0.00038711
 O        2.78541673    -1.15649959     0.00034626
 H        3.95249187     1.02333533     0.00057418
 H        2.52089571     1.99949949     0.00018160
          36
 N,N-dimethyl-1-adamantylcarboxamide
 C        0.63764451     1.55863819    -0.00506824
 C        2.15376379     1.28971467    -0.00488756
 C       -0.17098029     0.23117495    -0.00001952
 C        2.53870729     0.49175514     1.25409279
 C        2.53732049     0.48339495    -1.25894957
 C        1.76009212    -0.83562371     1.26384999
 C        0.24421254    -0.54812688     1.28007295
 C        2.11593619    -1.65211431     0.00476471
 C        0.24247385    -0.55652326    -1.27534518
 C        1.75837790    -0.84379763    -1.25895112
 C       -1.67524603     0.61840203     0.00042593
 C       -2.55055332    -1.78444929    -0.00049343
 N       -2.66990771    -0.33988728     0.00232645
 C       -4.05439287     0.11388765    -0.00090408
 O       -1.97936509     1.80332685    -0.00035819
 H        0.35458809     2.14955731    -0.88092126
 H        0.35484206     2.15639501     0.86613382
 H        2.68265221     2.25016579    -0.00828975
 H        2.30535978     1.07141005     2.15601871
 H        3.61890507     0.29771735     1.26848146
 H        3.61742598     0.28879994    -1.27287783
 H        2.30382761     1.05703852    -2.16471575
 H        2.01965745    -1.41147430     2.16031067
 H       -0.29596057    -1.49330824     1.38176357
 H       -0.01470281     0.05159369     2.16165997
 H        1.57569879    -2.60826154     0.00814798
 H        3.18621330    -1.89358016     0.00491010
 H       -0.01731947     0.03728614    -2.16072938
 H       -0.29812391    -1.50216353    -1.36985076
 H        2.01674977    -1.42547920    -2.15200512
 H       -1.51901047    -2.11397935     0.01238610
 H       -3.03276883    -2.20678722    -0.89339008
 H       -3.05498267    -2.20983687     0.87836783
 H       -4.06578637     1.20111813     0.00311630
 H       -4.58243364    -0.26519739     0.88394404
 H       -4.57662188    -0.25813319    -0.89228387
          28
        1-Nitroadamantane
 C       -1.86307829    -1.46863236     0.00208084
 C       -1.36338344    -0.73073181     1.26019733
 C       -1.36360161    -0.73415223    -1.25816475
 C        0.17891594    -0.70765469     1.26224228
 C       -1.89874742     0.71472658     1.25851830
 C        0.17864018    -0.71139047    -1.26044067
 C       -1.89915758     0.71121979    -1.26016634
 C        0.66184747     0.03277465    -0.00024138
 H        0.55261152    -0.19410512     2.15627552
 H        0.58838918    -1.72158412     1.26722976
 C        0.14837602     1.47621929    -0.00212594
 C       -1.39636931     1.44644049    -0.00190673
 H        0.52533786     2.00859676     0.87625742
 H        0.52530023     2.00649140    -0.88180637
 H       -2.99531627     0.70938357     1.27855153
 H       -1.56536651     1.24275404     2.16056033
 H       -2.95901776    -1.50982216     0.00218010
 H       -1.50359605    -2.50497665     0.00351230
 H       -1.70858719    -1.25432294     2.15860759
 H       -1.76659067     2.47744649    -0.00326760
 H       -1.56642842     1.23707569    -2.16369859
 H       -2.99572726     0.70534697    -1.27976099
 H       -1.70890479    -1.26023836    -2.15508224
 H        0.55261851    -0.20092655    -2.15609131
 H        0.58776578    -1.72544151    -1.26219630
 N        2.19370143     0.00573928    -0.00012770
 O        2.79387224     1.06866963    -0.00023614
 O        2.72279084    -1.09630334     0.00027314
          28
        2-Nitroadamantane
 C        1.34193605    -1.24875009     1.15956013
 C        0.02310610    -1.26359720     0.35524875
 C        2.16276261     0.00530955     0.79905602
 C       -0.75767673     0.00386321     0.73540063
 C        0.34085587    -1.26282821    -1.15446468
 C        1.34114785     1.26304621     1.14466534
 C        2.47753539    -0.00333324    -0.71069660
 C        0.02233684     1.26736835     0.34023115
 C        0.34002739     1.24891591    -1.16941289
 C        1.16190027    -0.00876285    -1.51565022
 H       -0.58761004     1.27526927    -1.75160551
 H        0.90127200     2.15452258    -1.42926866
 H        0.90264409    -2.17113443    -1.40350897
 H       -0.58678520    -1.29678741    -1.73618949
 H        1.91271482    -2.15652628     0.93088988
 H        1.13114750    -1.26879535     2.23656528
 H       -0.56987652    -2.14227369     0.61623492
 H        1.38608373    -0.01506786    -2.58832618
 H        3.07736646     0.87689823    -0.97429824
 H        3.07891790    -0.88542187    -0.96443337
 H        3.09660684     0.00902330     1.37262423
 H        1.91136722     2.16835802     0.90506927
 H        1.13046533     1.29588285     2.22137210
 H       -0.57139708     2.14854959     0.59077441
 N       -2.17168493     0.00037900     0.14424536
 H       -0.96218261     0.01049356     1.81318831
 O       -2.70328141     1.08151772    -0.05218871
 O       -2.69887910    -1.08296198    -0.05190425
          31
  5‐(Adamantan‐1‐yl)‐1H‐1,2,3,4‐tetrazole
 C        0.39012048    -0.72198907     1.26168912
 C       -0.14114403     0.01337392     0.00056757
 C        1.93014078    -0.73091570     1.25753752
 C        0.40079429     1.46241253     0.00113960
 C        0.38957577    -0.72011745    -1.26194945
 C        2.45167652     0.71937301     1.25952621
 C        2.43817902    -1.45998583    -0.00181674
 C        1.94317786     1.45037824     0.00134460
 C        2.45106992     0.72207853    -1.25868785
 C        1.92961602    -0.72826044    -1.25935496
 H        2.11299766     1.24672402    -2.16142885
 H        3.54776517     0.72986250    -1.27771082
 H       -0.00765763    -1.74001580    -1.27621999
 H        0.01277124    -0.21850270    -2.16223576
 H       -0.00807256    -1.74149069     1.27512041
 H        0.01502829    -0.22087246     2.16293779
 H        2.28361568    -1.24711635    -2.15743685
 H        3.53482843    -1.49120939    -0.00202286
 H        2.08871433    -2.49971818    -0.00314745
 H        2.28470925    -1.25169106     2.15428327
 H        3.54836670     0.72683464     1.27766026
 H        2.11437190     1.24197113     2.16370823
 H        2.30596208     2.48456423     0.00234710
 H        0.03606189     2.00064108     0.88685316
 H        0.03698338     2.00055918    -0.88503298
 C       -1.64117489    -0.02211919     0.00053656
 N       -2.47128000     1.04062584     0.00038388
 N       -2.39703822    -1.10545426    -0.00003645
 N       -3.68561449    -0.67821131    -0.00048483
 N       -3.75128942     0.60920201    -0.00021948
 H       -2.26935845     2.02682523     0.00094740
          52
   Bis(adamantan‐1‐yl)methanone
 O        0.00235234     2.36738411    -0.00064404
 C       -1.38089764     0.43775155    -0.03555325
 C        1.37934868     0.43431244     0.04351899
 C       -2.88418959    -1.40574606    -0.93294897
 C       -3.85789675     0.85822870    -0.47344677
 C       -3.17101879    -0.61527909     1.43893256
 C        3.85136424     0.84131495     0.52149470
 C        3.18580380    -0.56271149    -1.45033014
 C        2.87667647    -1.43897459     0.88794245
 C       -1.46827679    -0.79128500    -0.97724837
 C       -2.44451458     1.46755567    -0.50188190
 C       -1.75593504    -0.00207053     1.41265720
 C        2.43696201     1.44787863     0.55739047
 C        1.76959758     0.04726793    -1.41609956
 C        1.45941250    -0.82820532     0.94017002
 C       -0.00018239     1.15345394     0.00393681
 C       -3.91618942    -0.36603185    -1.40497986
 C       -3.21342863    -1.84246057     0.50778466
 C       -4.20045163     0.42645355     0.96481468
 C        4.20867373     0.46247041    -0.92822374
 C        3.90184033    -0.41600878     1.40843369
 C        3.22071167    -1.82289007    -0.56419989
 H       -2.90788820    -2.27884531    -1.59602873
 H       -4.57709932     1.61378327    -0.81137582
 H       -3.40116541    -0.92359548     2.46590316
 H        4.56605914     1.58490172     0.89378271
 H        3.42673085    -0.83299559    -2.48551918
 H        2.89485016    -2.33549261     1.51918705
 H       -0.74069207    -1.55903111    -0.70079887
 H       -1.23629532    -0.48583308    -2.00489344
 H       -2.19861165     1.80953018    -1.51439000
 H       -2.39650236     2.35181366     0.13798326
 H       -1.71034900     0.87053441     2.07585227
 H       -1.03893182    -0.73343322     1.79552671
 H        2.17994701     1.75295217     1.57910347
 H        2.39400426     2.35386179    -0.05133751
 H        1.72850146     0.94328894    -2.04732027
 H        1.05627531    -0.67056500    -1.83140580
 H        0.73666548    -1.58711445     0.62838945
 H        1.21698410    -0.56159010     1.97610980
 H       -4.92301295    -0.80286302    -1.39947566
 H       -3.70363100    -0.06556119    -2.43887654
 H       -2.49580602    -2.60081305     0.84705373
 H       -4.20681069    -2.30722068     0.54169905
 H       -5.21186114     0.00219023     1.00450634
 H       -4.19193436     1.29671352     1.63296490
 H        5.22101119     0.04097485    -0.97298741
 H        4.20516553     1.35660912    -1.56407444
 H        3.67696570    -0.15382067     2.45008751
 H        4.90941599    -0.85099049     1.39846659
 H        4.21470538    -2.28569393    -0.60548669
 H        2.50681831    -2.56836682    -0.93818787
          30
   2-Methyl-2-adamantanol
 C        0.53332690    -1.28591594    -1.24222266
 C       -0.39205007    -0.04961992    -1.25813471
 C        1.41683374    -1.25343791     0.02088902
 C        0.47820621     1.22515584    -1.27536715
 C       -1.31203032    -0.03293664    -0.00562288
 C        2.28075311     0.02312089     0.00614695
 C        0.51815092    -1.24827378     1.27391684
 C        1.36506435     1.26292815    -0.01442517
 C        0.46671402     1.26070062     1.23895610
 C       -0.40666917    -0.01269176     1.25050404
 H       -0.16998567     2.14874619     1.25352213
 H        1.08536888     1.28422117     2.14527756
 C       -2.31707066    -1.19288282     0.00692064
 O       -2.06594209     1.18794521     0.04211414
 H       -0.04681982    -2.21471407    -1.27862082
 H        1.16334169    -1.27803758    -2.14075642
 H       -1.05196094    -0.00856820     2.13695492
 H        1.13836839    -1.21370259     2.17840943
 H       -0.06078173    -2.17683087     1.33164449
 H        2.06435622    -2.13822468     0.03759080
 H        2.93116841     0.04730919     0.89003660
 H        2.93738430     0.02223176    -0.87364396
 H        1.97700339     2.17275229    -0.02521735
 H        1.10239865     1.23043621    -2.17811841
 H       -0.16036823     2.11213124    -1.31221456
 H       -1.02631935    -0.07689071    -2.15596924
 H       -2.94990071    -1.15132001    -0.88893673
 H       -2.96659251    -1.10386875     0.88293386
 H       -1.84812799    -2.17838955     0.02557622
 H       -2.66014279     1.19394565    -0.71543383
          30
   Adamantane-2-carboxamide
 C        0.32615036    -0.48752077    -1.63753714
 C       -0.02447904    -1.24525807    -0.34072136
 C        1.20958517     0.73236177    -1.30563042
 C        1.27330571    -1.70594637     0.35419712
 C       -0.80114557    -0.31334366     0.63124680
 C        2.50207516     0.26117866    -0.60904504
 C        0.43388139     1.67565323    -0.36670547
 C        2.14530107    -0.48131951     0.69472081
 C        1.36028704     0.46221484     1.62994824
 C        0.06564726     0.93048750     0.93389421
 H        1.12467899    -0.05117577     2.57167849
 H        1.97660762     1.33231136     1.88859987
 C       -2.21182185     0.04764255     0.14841348
 H       -0.58869323    -0.16315791    -2.14801323
 H        0.85183009    -1.16325693    -2.32418435
 H       -0.49666325     1.60258907     1.58888919
 H        1.05135494     2.54891358    -0.11977321
 H       -0.47447511     2.04398544    -0.84859627
 H        1.46256569     1.26081155    -2.23233559
 H        3.14421396     1.12314729    -0.38789871
 H        3.07377289    -0.40029361    -1.27312223
 H        3.06314877    -0.81387898     1.19398883
 H        1.82366987    -2.38933429    -0.30512535
 H        1.03348286    -2.26732565     1.26673390
 H       -0.63415946    -2.12300302    -0.58613394
 H       -0.94600910    -0.86782824     1.57159287
 O       -2.60022641     1.18742220    -0.02936542
 N       -3.03579198    -1.02532358    -0.06361355
 H       -2.77945762    -1.95908928     0.20372238
 H       -3.99853502    -0.83778616    -0.29110568
          30
    1,3-Dinitroadamantane
 C       -1.25835952    -0.58272359     1.35799336
 C       -1.24457180     0.06206230    -0.04141161
 C        0.00035060    -1.46086226     1.50458790
 C       -1.26404538    -1.01463495    -1.12997318
 C       -0.00019560     0.95840479    -0.19137016
 C       -0.00006246    -2.55329046     0.41853501
 C        1.25913563    -0.58297064     1.35742705
 C        0.00025543    -1.88689535    -0.97072238
 C        1.26449377    -1.01450158    -1.13006653
 C        1.24452398     0.06240913    -0.04167640
 H        1.29290139    -0.54835048    -2.11932395
 H        2.16795069    -1.62321356    -1.03786440
 H       -1.28427941     0.20178508     2.11901390
 H       -2.16252140    -1.19100854     1.47401477
 N        2.47684108     0.96836352    -0.14969343
 H        2.16332999    -1.19148439     1.47196070
 H        1.28591135     0.20072858     2.11926859
 H        0.00052900    -1.91871052     2.49911729
 H        0.88070731    -3.19640707     0.52984205
 H       -0.88199119    -3.19490710     0.52952183
 H        0.00030528    -2.65395758    -1.75137078
 H       -2.16723099    -1.62377120    -1.03794144
 H       -1.29243884    -0.54799570    -2.11898496
 N       -2.47724910     0.96750518    -0.14977623
 H       -0.00003762     1.73934546     0.56947952
 H       -0.00023880     1.43836847    -1.17666911
 O        2.54545978     1.89341163     0.64477486
 O        3.30851542     0.71052314    -1.00371064
 O       -2.54840311     1.89023273     0.64714345
 O       -3.30654125     0.71173756    -1.00672715
          30
    2,2-Dinitroadamantane
 C       -1.20651225     1.25792840    -1.25534502
 C       -0.30779957    -0.00197814    -1.26568005
 C       -2.10187615     1.25858671    -0.00141813
 C       -1.20753881    -1.26114080    -1.25244343
 C        0.55066162    -0.00024115    -0.00009885
 C       -2.99191068     0.00034967     0.00020571
 C       -1.20693837     1.26065616     1.25273446
 C       -2.10244776    -1.25856216     0.00174182
 C       -1.20672884    -1.25826083     1.25543545
 C       -0.30757837     0.00125118     1.26562815
 H       -0.59659859    -2.16597794     1.29780676
 H       -1.81871046    -1.24849412     2.16440830
 H       -0.59641134     2.16567400    -1.29787039
 H       -1.81895728     1.24818487    -2.16402224
 H       -1.81984772     1.25185746     2.16113325
 H       -0.59754526     2.16887183     1.29420981
 H       -2.72810439     2.15737158    -0.00255042
 H       -3.64513620     0.00185203     0.88151114
 H       -3.64513123    -0.00054942    -0.88111143
 H       -2.72911368    -2.15703873     0.00299354
 H       -1.82048873    -1.25257002    -2.16075266
 H       -0.59789888    -2.16913786    -1.29353261
 N        1.55877534     1.18820459    -0.00198850
 N        1.55931233    -1.18804490     0.00175512
 H        0.34502257     0.00220700     2.13726112
 H        0.34475899    -0.00340919    -2.13735428
 O        1.92391419    -1.60227250    -1.08242694
 O        1.93119780    -1.59201565     1.08737866
 O        1.92401036     1.60188404     1.08217170
 O        1.92929819     1.59339586    -1.08762357
          29
       2-Cyano-2-nitroadamantane
 C        1.24918139    -1.18707279    -1.25704041
 C        0.16141239    -0.08891919    -1.27037866
 C        2.12955203    -1.04130489     0.00010394
 C        0.83588193     1.29890519    -1.25344310
 C       -0.71204305    -0.26287252    -0.00048552
 C        2.80190628     0.34570479     0.00091114
 C        1.24847723    -1.18812029     1.25661159
 C        1.71889693     1.44290989     0.00102785
 C        0.83478121     1.29791151     1.25460847
 C        0.16070824    -0.09006993     1.27011006
 H        0.08158899     2.09109494     1.29300195
 H        1.44047654     1.39607255     2.16287908
 H        0.79175047    -2.18167235    -1.29395907
 H        1.85669908    -1.08221674    -2.16305836
 H        1.85549496    -1.08406592     2.16307782
 H        0.79100999    -2.18275456     1.29245651
 H        2.89403684    -1.82573334    -0.00005743
 H        3.44642523     0.45169790     0.88229256
 H        3.44666932     0.45232765    -0.88022057
 H        2.19123207     2.43126678     0.00161099
 H        1.44299599     1.39704777    -2.16074515
 H        0.08307998     2.09233698    -1.29241360
 N       -1.89112770     0.77352561     0.00013821
 H       -0.47827613    -0.19455479     2.14852254
 H       -0.47691700    -0.19267109    -2.14935756
 O       -2.31257194     1.12856539    -1.08352115
 O       -2.31644436     1.12245552     1.08427302
 C       -1.40998756    -1.55314871    -0.00123371
 N       -1.94391771    -2.57830187    -0.00196546
          28
        1-Azidoadamantane
 C        0.31252055    -1.64899947     0.00208303
 C       -0.59527570    -0.40862675     0.00010304
 C        1.79017267    -1.20925650     0.00202717
 C       -0.30957696     0.43225780    -1.26096115
 C       -0.31045705     0.43611937     1.25877187
 C        2.07561969    -0.36758806    -1.25785555
 C        2.07453239    -0.36418950     1.25991211
 C        1.16751872     0.87823481    -1.26042656
 C        1.44816607     1.72361119    -0.00214039
 C        1.16664205     0.88179498     1.25830236
 H        0.82068337     2.62378458    -0.00357883
 H        2.49142514     2.06261268    -0.00225029
 H        0.08842987    -2.25990509     0.88409842
 H        0.08874540    -2.26207055    -0.87852628
 H        3.12871137    -0.06125991     1.27985254
 H        1.89621090    -0.95996238     2.16383926
 H        2.42827214    -2.10015049     0.00352785
 H        3.12976543    -0.06456976    -1.27762655
 H        1.89831854    -0.96607067    -2.16017126
 H        1.36143951     1.47603608    -2.15833258
 H       -0.53323811    -0.16468533    -2.15277230
 H       -0.97066601     1.30800238    -1.28202565
 H        1.36005603     1.48198632     2.15471784
 N       -1.99843732    -0.92277410     0.00039329
 H       -0.53563473    -0.15779306     2.15227981
 H       -0.97127430     1.31218150     1.27633387
 N       -2.89074237    -0.07932342     0.00005052
 N       -3.79765668     0.60801535    -0.00024043
          31
  1-Adamantanemethylamine
 C       -0.06338658    -1.61211869    -0.13456079
 C       -0.90188799    -0.31898637    -0.01300456
 C        1.44333278    -1.28779585    -0.11739684
 C       -0.53970492     0.60879991    -1.19708984
 C       -0.51906130     0.39129512     1.30542510
 C        1.77990698    -0.36350523    -1.30408679
 C        1.80119961    -0.57697155     1.20292419
 C        0.96591654     0.93969258    -1.18601624
 C        1.32063381     1.64983640     0.13538575
 C        0.98507480     0.72541247     1.32238378
 H        0.76060191     2.58983777     0.21984918
 H        2.38673565     1.91085846     0.14836301
 H       -0.31048967    -2.29119630     0.69298636
 H       -0.32271470    -2.13881969    -1.06326832
 H        2.87607699    -0.35609284     1.23223026
 H        1.58759833    -1.23485137     2.05522342
 H        2.01633583    -2.21909266    -0.20194993
 H        2.85409635    -0.13836840    -1.31441542
 H        1.55087559    -0.86760989    -2.25199644
 H        1.19941960     1.59759105    -2.03194165
 H       -0.81102350     0.12340307    -2.14547273
 H       -1.11904231     1.53795053    -1.13107850
 H        1.23500602     1.23077164     2.26309778
 C       -2.39690917    -0.68101167    -0.03169629
 H       -0.76610263    -0.26011151     2.15527128
 H       -1.12335850     1.29722994     1.41724182
 N       -3.26799752     0.49812723     0.05805948
 H       -4.21252053     0.21054561     0.29065774
 H       -3.33012608     0.95686664    -0.84485614
 H       -2.59488341    -1.30097172    -0.92487716
 H       -2.61011712    -1.31380228     0.83937790
          26
       1-Chloroadamantane
 C       -0.35545572    -1.32175495     0.60254071
 C       -0.84879667    -0.00011744    -0.00013425
 C        1.19074503    -1.32221493     0.60311202
 C       -0.35551593     0.13859452    -1.44600695
 C       -0.35548458     1.18276825     0.84287187
 C        1.70356744    -1.18401672    -0.84400156
 C        1.70313354    -0.13890575     1.44777019
 C        1.19075037     0.13889045    -1.44657914
 C        1.70340575     1.32315823    -0.60338593
 C        1.19065745     1.18344699     0.84359734
 H        1.36056291     2.27138470    -1.03586769
 H        2.80015786     1.34565635    -0.61359802
 H       -0.74104966    -1.43076277     1.62188967
 H       -0.74062778    -2.16273046     0.01594615
 H        2.79990199    -0.14131563     1.47246953
 H        1.36002490    -0.23838813     2.48514440
 H        1.54384511    -2.26614108     1.03368920
 H        2.80034234    -1.20373388    -0.85794255
 H        1.36118371    -2.03300795    -1.44876253
 H        1.54385018     0.23810740    -2.47932000
 H       -0.74038936    -0.69021249    -2.04981374
 H       -0.74120469     1.06656833    -1.88164114
 H        1.54368203     2.02825496     1.44588083
Cl       -2.68728932     0.00005946     0.00008362
 H       -0.74121707     1.09604445     1.86436002
 H       -0.74091705     2.12001527     0.42723275
          17
       2,2-Dimethylpropanoic acid
 C       -1.26309014    -1.40118243    -0.00055403
 C       -0.64634505     0.00498047    -0.00000727
 C        0.88830271    -0.13425187    -0.00052080
 C       -1.09354265     0.77097586    -1.26514367
 C       -1.09196456     0.76934651     1.26667422
 O        1.47641387    -1.17926369    -0.00035187
 O        1.59475986     1.02687625    -0.00002799
 H        0.99944963     1.78422395    -0.00286414
 H       -0.95020482    -1.96576719    -0.88196761
 H       -0.94887236    -1.96712653     0.87951552
 H       -2.35567837    -1.33059310     0.00024360
 H       -0.76508659     0.25417111     2.17503485
 H       -0.70037458     1.79237751     1.30361780
 H       -2.18409221     0.84041489     1.29175446
 H       -0.76535829     0.25871168    -2.17469451
 H       -2.18584448     0.83943468    -1.29020176
 H       -0.70471816     1.79513723    -1.29974918
          17
   2-Hydroxymethyltetrahydrofuran
 C        1.59216102     0.74392883     0.54989676
 C        0.51165216     1.24012053    -0.43526307
 C       -0.25397036    -0.04968162    -0.84043931
 H       -0.15806656     1.96365273     0.03331695
 H        0.96036784     1.71032453    -1.31443059
 C        1.68643421    -0.74518022     0.20452633
 H        2.54577769     1.26778660     0.44653976
 H        1.24843730     0.86207170     1.58189181
 O        0.35646715    -1.12554477    -0.11560093
 H        2.35281309    -0.90906292    -0.65860690
 H        2.02880975    -1.37812481     1.02811825
 C       -1.73189645    -0.05851070    -0.46127568
 H       -0.15391924    -0.23544292    -1.92134861
 H       -2.18586659    -1.00157548    -0.80445722
 O       -1.90254101     0.11960511     0.93027668
 H       -2.25078919     0.76645355    -0.96134094
 H       -1.33472277    -0.54388269     1.33994575
          17
      2-Methyl-1,3-dioxane
 O       -0.29615446     1.16715243     0.16647421
 C        1.07405286     1.24088274    -0.19674523
 C        1.82418630    -0.00003849     0.29328381
 H        1.16714615     1.32769188    -1.29367319
 H        1.46579321     2.15943809     0.24879852
 C        1.07400369    -1.24084751    -0.19688315
 H        2.85617288    -0.00000450    -0.07577392
 H        1.84956087    -0.00012289     1.38806190
 O       -0.29610133    -1.16712754     0.16662719
 H        1.16679141    -1.32736329    -1.29386845
 H        1.46582777    -2.15953065     0.24832471
 C       -0.91004405    -0.00003424    -0.32810316
 H       -0.82471043    -0.00010737    -1.43459889
 C       -2.35801920     0.00000208     0.11352693
 H       -2.40426748     0.00024100     1.20529854
 H       -2.86371567     0.89120407    -0.26490570
 H       -2.86362300    -0.89141955    -0.26450733
          17
             1,3-Dioxepane
 C        1.52375479     0.76089623     0.09648167
 C        1.52281453    -0.76250447    -0.09627825
 C        0.24314727     1.45444928    -0.38032509
 H        2.38400557     1.19784012    -0.42607792
 H        1.64410392     1.00130848     1.16011133
 C        0.24130128    -1.45497390     0.37997760
 H        2.38239245    -1.20057674     0.42643182
 H        1.64316473    -1.00296096    -1.15991542
 O       -0.85428442     1.08726224     0.45057428
 H        0.03150635     1.22428037    -1.43376314
 H        0.34910405     2.54056275    -0.28520781
 O       -0.85589014    -1.08622016    -0.45056569
 H        0.02959191    -1.22576594     1.43364066
 H        0.34619714    -2.54110972     0.28392327
 C       -1.61393280     0.00103715     0.00015673
 H       -2.24737699     0.27234179    -0.85846238
 H       -2.24741032    -0.26941229     0.85903244
          17
 (2S,4S)‐2,4‐dimethyl‐1,3‐dioxolane
 C        0.64438836     1.28280095    -0.00249338
 C        1.12746250    -0.11145356     0.44055018
 O       -0.76529464     1.16488869     0.02032697
 H        0.93943173     2.08841073     0.67377024
 H        1.00644036     1.51618504    -1.01763372
 O        0.02743001    -0.95796050     0.09463773
 C        2.41054681    -0.58569161    -0.22631006
 H        1.24592006    -0.13793583     1.53323908
 C       -1.02675849    -0.15065301    -0.41104852
 C       -2.36656742    -0.62204747     0.11216407
 H       -1.00017633    -0.18823486    -1.51725956
 H       -2.37493618    -0.56598785     1.20346720
 H       -3.16780691     0.00529042    -0.28776543
 H       -2.54189762    -1.65612516    -0.19511484
 H        2.30834006    -0.57109294    -1.31604327
 H        3.25081076     0.05954844     0.05378700
 H        2.64896413    -1.60704328     0.08251818
          18
    Pentanol 
 C        3.25190771    -0.22293287     0.00030144
 C        1.92449790     0.54101150    -0.00017852
 H        3.33907369    -0.86472012     0.88434937
 H        3.33923263    -0.86577601    -0.88297343
 H        4.10709076     0.46041731    -0.00004532
 C        0.69938927    -0.38088048    -0.00020639
 H        1.87969503     1.20044667     0.87660417
 H        1.88003010     1.20012528    -0.87721471
 C       -0.62961043     0.38057360    -0.00010746
 H        0.74526426    -1.04122179    -0.87790029
 H        0.74532356    -1.04131254     0.87739986
 C       -1.84289581    -0.54032795    -0.00012933
 H       -0.69071121     1.03438835     0.87886888
 H       -0.69079235     1.03447356    -0.87900696
 H       -1.81183912    -1.19559121     0.88668795
 O       -3.01029233     0.26688411     0.00024095
 H       -1.81203818    -1.19512866    -0.88729422
 H       -3.77722975    -0.31179774     0.00051398
          18
             Pentanethiol
 C       -2.50554416     0.56344395    -0.01955480
 C       -3.85769014    -0.15593402    -0.00468864
 H       -3.97061276    -0.76833907     0.89698916
 H       -3.96214254    -0.82045083    -0.86970629
 H       -4.68892267     0.55575970    -0.02971642
 C       -1.31218076    -0.39895810     0.01540890
 H       -2.44361607     1.24671913     0.83779718
 H       -2.43454377     1.19408109    -0.91550322
 C        0.04377600     0.31999012    -0.00239792
 H       -1.37312409    -1.08375175    -0.84207617
 H       -1.38134521    -1.03000625     0.91259719
 C        1.22144235    -0.65422587     0.04370493
 H        0.10671724     1.00461256     0.85366488
 H        0.12706496     0.94304080    -0.90059561
 H        1.18053163    -1.28386229     0.93714640
 S        2.87442982     0.13825671    -0.04823886
 H        1.20233327    -1.32440666    -0.82190729
 H        2.77492444     0.85843632     1.08498203
          18
     2-Methyl-2-butanethiol
 C        2.23322019    -0.64494599    -0.01016432
 C        1.24494667     0.31736778    -0.67398638
 C       -0.13746309     0.47464211    -0.00116937
 H        1.08482854     0.01207912    -1.71563704
 H        1.69473589     1.31984284    -0.72046146
 C       -0.95597600     1.52812790    -0.76080463
 C       -0.01267041     0.87831682     1.47651289
 S       -1.06920176    -1.13978925     0.00807010
 H        1.80691999    -1.64754751     0.08222450
 H        2.52306252    -0.30635428     0.98923161
 H        3.14731774    -0.71707566    -0.60778993
 H       -0.45011758     2.50094202    -0.71665930
 H       -1.95422197     1.63843593    -0.32971791
 H       -1.06876840     1.25952358    -1.81615587
 H        0.56840152     1.80406486     1.55694004
 H        0.48972937     0.11120754     2.07120952
 H       -0.99785412     1.05744318     1.91671738
 H       -1.16856719    -1.27829937    -1.32774002
          18
      1‐(Ethylsulfanyl)propane
 C       -3.44649987     0.39332601    -0.00003486
 C       -2.15854853    -0.43776108    -0.00025223
 C       -0.90540074     0.44148525     0.00029642
 H       -2.13945359    -1.09320178    -0.87886122
 H       -2.13964791    -1.09403550     0.87773796
 S        0.60345282    -0.59052494     0.00009915
 H       -0.89321939     1.08624230     0.88655290
 H       -0.89290258     1.08699504    -0.88540238
 C        1.88072055     0.71863113    -0.00015965
 C        3.27594491     0.09471448    -0.00006148
 H        1.73993357     1.34706416     0.88548377
 H        1.73994906     1.34672003    -0.88605087
 H       -3.50390489     1.03780412    -0.88415162
 H       -3.50428560     1.03683283     0.88476640
 H       -4.33011069    -0.25235703    -0.00057462
 H        3.42945329    -0.52920880     0.88543056
 H        4.04024198     0.87852889    -0.00030752
 H        3.42939742    -0.52966803    -0.88524703
          18
   1-(Ethylsulfanyl)isopropane
 C       -2.37719079    -0.87427395    -0.18269373
 C       -1.24921387     0.14496160    -0.37223449
 S        0.29425812    -0.61462011     0.28544776
 C       -1.58150771     1.48570959     0.28750684
 H       -1.08560541     0.29746577    -1.44566735
 C        1.56970409     0.53967567    -0.33823399
 C        2.96201957    -0.00684990    -0.02060780
 H        1.43434161     1.52148819     0.12470677
 H        1.43847151     0.65226039    -1.41961333
 H        3.10211251    -0.12771123     1.05783805
 H        3.73025635     0.68210557    -0.38640624
 H        3.12178604    -0.97999542    -0.49383157
 H       -2.53204758    -1.09283516     0.87942531
 H       -2.15694132    -1.81433111    -0.69543120
 H       -3.31542334    -0.47401091    -0.58191936
 H       -1.74133588     1.35816476     1.36269171
 H       -2.49631832     1.90525258    -0.14897022
 H       -0.78302157     2.21967265     0.14849724
          18
  2‐Methyl‐2‐(methylsulfanyl)propane
 C       -1.73649031    -1.05516659     0.00038494
 C       -0.71822265     0.09641011    -0.00003631
 S        0.93252817    -0.75924020     0.00010545
 C       -0.89351174     0.95169748     1.26220096
 C        2.13238979     0.60808769     0.00016590
 H       -2.75419352    -0.64877953    -0.00080749
 H       -1.62338378    -1.68516889     0.88783960
 H       -1.62208681    -1.68703277    -0.88558154
 H       -0.77164510     0.34919978     2.16635263
 H       -1.89663888     1.39596274     1.27684453
 H       -0.17348794     1.77464538     1.29921662
 C       -0.89314828     0.95077089    -1.26290352
 H       -0.77229918     0.34747748    -2.16666573
 H       -0.17204449     1.77273479    -1.30082854
 H       -1.89563279     1.39647428    -1.27761575
 H        3.11756384     0.13606198    -0.00251052
 H        2.04761685     1.22726793     0.89602380
 H        2.04419040     1.23012464    -0.89337403
          18
     3-Methyl-1-butanethiol
 C       -1.64859952    -0.01957323    -0.32423251
 C       -2.67371645    -1.09782971     0.05526279
 H       -3.67533162    -0.83377446    -0.30006530
 H       -2.72940710    -1.21830402     1.14392539
 H       -2.40927425    -2.06993336    -0.37385057
 C       -0.24009784    -0.44031130     0.14324035
 C       -2.07311731     1.34677336     0.23460415
 H       -1.62780851     0.05342134    -1.42170932
 C        0.88574887     0.46440152    -0.36186081
 H       -0.03855366    -1.46388880    -0.19262012
 H       -0.21871106    -0.46766877     1.24166248
 S        2.57279922    -0.12754877     0.05768098
 H        0.78151714     1.49022459    -0.00237333
 H        0.88599721     0.50405071    -1.45623236
 H        2.44274140    -0.05848881     1.39597740
 H       -2.08170366     1.33278491     1.33145895
 H       -3.08250120     1.60794191    -0.10011526
 H       -1.40427250     2.15205263    -0.08366413
          18
     3-Methyl-2-butanethiol
 C        1.16427516     0.28281951    -0.23028589
 C        1.77235591    -1.02817170    -0.74401981
 H        2.85308668    -1.04738103    -0.56978472
 H        1.33140072    -1.89016331    -0.23399253
 H        1.60497063    -1.15137894    -1.81981042
 C       -0.34171447     0.39422357    -0.57419645
 C        1.47912816     0.48577678     1.25775877
 H        1.63827464     1.10745640    -0.78456136
 C       -0.91351801     1.80062357    -0.37370579
 H       -0.45320921     0.12774262    -1.63194927
 S       -1.40922335    -0.88093100     0.23779071
 H        1.05838240    -0.32467379     1.86193111
 H        2.56190130     0.48813955     1.41823956
 H        1.08952036     1.43475243     1.63907632
 H       -0.31247131     2.53669690    -0.92104638
 H       -1.94292317     1.85708199    -0.73520294
 H       -0.91490718     2.08982782     0.68187405
 H       -1.43994950    -0.32456847     1.46307519
          18
       2,2-Dimethyl-1-propanethiol
 C       -0.89209810     0.00827911    -0.01049823
 C       -2.09338703    -0.61054810     0.73337680
 H       -2.08517529    -0.34543348     1.79662173
 H       -2.08773216    -1.70382103     0.65951797
 H       -3.03710026    -0.25294666     0.30797892
 C        0.38293505    -0.56679907     0.64987867
 H        0.37916835    -0.36568736     1.72491088
 S        2.01120806    -0.03482718    -0.01731152
 H        0.40028740    -1.65483069     0.52914528
 H        2.02509566     1.20342225     0.50747844
 C       -0.94083990     1.53827780     0.13536584
 C       -0.95711280    -0.37989117    -1.49671045
 H       -0.95864413    -1.46897984    -1.62056101
 H       -0.10206556     0.02084615    -2.04794346
 H       -1.87208294     0.00870118    -1.95643029
 H       -0.87626001     1.84073751     1.18730553
 H       -1.88040896     1.93259098    -0.26584256
 H       -0.12153868     2.01742821    -0.40888405
          18
     2-Methyl-1-butanethiol
 C       -1.79229642     0.67063950     0.29685616
 C       -3.08348613     0.19845696    -0.38145316
 H       -3.00323149     0.26531815    -1.47230344
 H       -3.93193039     0.81732338    -0.07281218
 H       -3.32607215    -0.83790575    -0.12847521
 C       -0.51845949    -0.07422195    -0.15575765
 H       -1.89530085     0.57778627     1.38707147
 H       -1.66103102     1.74175465     0.09496926
 C        0.70968489     0.63631590     0.43765002
 H       -0.44771851     0.00518973    -1.24912175
 C       -0.55262278    -1.56082831     0.21879329
 S        2.34809544     0.11440614    -0.20807557
 H        0.72234731     0.55269800     1.52897427
 H        0.67417270     1.70400190     0.20020287
 H        2.42138444    -1.07761692     0.41023103
 H       -0.61247068    -1.68864219     1.30712665
 H        0.34266417    -2.07934843    -0.13572678
 H       -1.41513017    -2.06637321    -0.22348688
          20
 Methyl 2‐methylbutanoate
 C        0.49783522     0.07335040    -0.17278737
 C       -0.75091621    -0.63875015     0.32696508
 C       -2.02307485     0.08583382    -0.13461009
 C       -0.70729052    -2.09804824    -0.17189894
 O        1.54379804    -0.14430680     0.65131821
 O        0.57956545     0.72147218    -1.18705629
 C       -2.20102465     1.47586940     0.48411594
 C        2.78562260     0.43278124     0.23413416
 H       -0.70391406    -0.64981770     1.42212789
 H       -1.99718613     0.16935534    -1.22648861
 H       -2.88433732    -0.54434877     0.11834096
 H       -1.57367495    -2.65091811     0.20340134
 H        0.19826703    -2.60670907     0.17034358
 H       -0.72942706    -2.13276019    -1.26603276
 H       -3.13409990     1.93764536     0.14688684
 H       -2.23272832     1.42376955     1.57853884
 H       -1.38037638     2.14077119     0.19876002
 H        3.51120580     0.16661897     1.00334992
 H        3.09218460     0.03236170    -0.73594100
 H        2.69747935     1.51924089     0.15095604
          20
 Methyl 3-methylbutanoate
 C       -0.47276613     0.76555169    -0.05451156
 C        0.82552956     0.01793547     0.18255479
 O        1.86123930     0.65916737    -0.39623653
 O        0.94955062    -0.99932878     0.81857781
 C       -1.72943886    -0.07174408     0.22440710
 C        3.14552739     0.06071684    -0.19225524
 C       -1.88728172    -1.20531822    -0.79865645
 C       -2.97353291     0.82561803     0.25301619
 H       -0.46987128     1.15755327    -1.07824651
 H       -0.44844264     1.64680122     0.60110580
 H       -1.60122711    -0.52627647     1.21390732
 H        3.85725321     0.69698284    -0.71910625
 H        3.16735027    -0.95446271    -0.59729673
 H        3.38764841     0.01679855     0.87301420
 H       -2.77362289    -1.80875020    -0.57727609
 H       -1.01906602    -1.86936048    -0.78908380
 H       -2.00472745    -0.80412376    -1.81314664
 H       -3.87200860     0.24088324     0.47535552
 H       -2.88715363     1.60998485     1.01293770
 H       -3.12988672     1.31605000    -0.71558503
          20
     (2R,4S)‐2,4‐dimethyl‐1,3‐dioxane
 C       -0.18475458     1.78819328     0.15023683
 C        1.16449912     1.17239130    -0.22703771
 O       -1.24782035     0.93244697    -0.23624616
 H       -0.35274716     2.74327451    -0.35522783
 H       -0.22493974     1.96822838     1.23897391
 C        1.23994019    -0.25218218     0.33629310
 H        1.98690230     1.78411226     0.16162951
 H        1.25435195     1.13032997    -1.31849905
 O        0.07861927    -0.97870622    -0.06124524
 H        1.25344316    -0.19099982     1.44028051
 C        2.45226578    -1.03655339    -0.13990347
 C       -1.11793935    -0.34973263     0.33070054
 H       -1.11633625    -0.24672716     1.43554537
 C       -2.27952578    -1.19887079    -0.14104016
 H       -2.25209106    -1.27837670    -1.23058199
 H       -3.22419942    -0.73974085     0.15905406
 H       -2.21008595    -2.19971486     0.29107403
 H        2.44921871    -1.11615305    -1.23133332
 H        2.44060072    -2.04725858     0.27737208
 H        3.37685131    -0.54026692     0.17093407
          20
  5,5-Dimethyl-1,3-dioxane
 C        0.07732432    -1.23260775    -0.39258803
 C        0.92128970    -0.00008828    -0.00735647
 O       -1.22647351    -1.16653750     0.16811598
 H        0.53021764    -2.15704456    -0.02046734
 H        0.00519733    -1.30446696    -1.49211436
 C        0.07739552     1.23222251    -0.39338347
 C        2.23398535    -0.00034941    -0.79915750
 C        1.19769304     0.00061689     1.50451516
 O       -1.22624328     1.16663432     0.16772371
 C       -1.88856326     0.00006645    -0.23685603
 H       -2.00221187    -0.00002979    -1.33978434
 H       -2.86837466     0.00022066     0.24564192
 H        0.00497880     1.30313330    -1.49297944
 H        0.53051483     2.15685896    -0.02204401
 H        0.26341705     0.00076766     2.06943739
 H        1.77434931     0.88612418     1.79403455
 H        1.77485108    -0.88422715     1.79501979
 H        2.05515217     0.00003963    -1.88042061
 H        2.83607868    -0.88389170    -0.55955241
 H        2.83670671     0.88264124    -0.55913032
          20
             1,3-Dioxocane
 C        1.27595304    -1.33247424    -0.27075547
 C        1.90771850    -0.02016496     0.22112841
 C        1.30475661     1.30614872    -0.26923005
 H        2.96012305    -0.03136814    -0.08803478
 H        1.92471491    -0.02112760     1.32118933
 C       -0.03809205     1.73846807     0.33280738
 H        1.20032006     1.29901868    -1.36120344
 H        2.02463743     2.10079653    -0.03305273
 C       -0.07475340    -1.73701077     0.33313930
 H        1.97922939    -2.14260614    -0.03722550
 H        1.16984991    -1.32119736    -1.36252066
 O       -1.20546648    -1.16688688    -0.30345381
 H       -0.09516975    -1.51785666     1.41363433
 H       -0.19784903    -2.82024518     0.21966567
 C       -1.72870224     0.01821460     0.21660952
 O       -1.17934809     1.19091714    -0.30477571
 H       -0.13881276     2.82391274     0.21819412
 H       -0.06427125     1.52103578     1.41350275
 H       -1.64854328     0.01798183     1.31966017
 H       -2.78148523     0.02960233    -0.08265115
          21
 1-Hexanethiol
 C       -4.47438237     0.44478697     0.01582402
 C       -3.23190162    -0.45081082    -0.00379388
 H       -4.49193153     1.07759877     0.91027632
 H       -5.39486052    -0.14756286     0.00928717
 H       -4.49865133     1.10735161    -0.85671094
 C       -1.91917204     0.34101361     0.00545697
 H       -3.25878766    -1.09624544    -0.89192941
 H       -3.25279580    -1.12613806     0.86195625
 C       -0.67023837    -0.54804596    -0.01514428
 H       -1.89095417     0.98671481     0.89427581
 H       -1.89780912     1.01792937    -0.86020386
 C        0.63977594     0.25207942    -0.00301616
 H       -0.69739705    -1.19256748    -0.90488255
 H       -0.69113218    -1.22488927     0.85043181
 C        1.87444204    -0.64942030    -0.03538613
 H        0.68273956     0.88939895     0.88795972
 H        0.66323618     0.92927194    -0.86693501
 S        3.47618861     0.24286221     0.04951281
 H        1.87390569    -1.29109498    -0.92117818
 H        1.89404327    -1.30912673     0.83825156
 H        3.33517157     0.94273529    -1.09197520
          21
       1-(Ethylsulfanyl)butane
 C       -4.15531919     0.23900177     0.00282061
 C       -2.85969190    -0.57823688    -0.00065093
 C       -1.60222578     0.30134290    -0.00021475
 H       -2.84252065    -1.23593462    -0.87971261
 H       -2.84032833    -1.23963251     0.87560381
 C       -0.31221693    -0.52215065    -0.00304815
 H       -1.61304167     0.95681386     0.87971610
 H       -1.61491539     0.96028336    -0.87757157
 S        1.15005307     0.57526703    -0.00138701
 H       -0.27121503    -1.16405361    -0.89038720
 H       -0.26974634    -1.16778823     0.88153386
 C        2.48363146    -0.67651237     0.00165304
 C        3.85022623     0.00785299     0.00212439
 H        2.37126929    -1.31159276    -0.88330520
 H        2.36956072    -1.30916280     0.88815194
 H       -4.21757064     0.88537540    -0.87965038
 H       -4.21459896     0.88214090     0.88782866
 H       -5.03617848    -0.41068800     0.00305092
 H        3.97702518     0.63711064    -0.88382112
 H        4.64811496    -0.74174152     0.00375509
 H        3.97540282     0.63916137     0.88684837
          21
  1‐(Ethylsulfanyl)‐2‐methylpropane
 C       -3.56630047     0.02376122     0.03664815
 C       -2.21450438    -0.62488433     0.33288485
 S       -0.85775971     0.42400593    -0.30226783
 H       -2.14786765    -1.61020113    -0.14050044
 H       -2.07997088    -0.75873868     1.41131772
 C        0.57560536    -0.60635214     0.18425522
 C        1.90802086    -0.00574463    -0.29229169
 H        0.43895967    -1.60182501    -0.25209811
 H        0.58100488    -0.71506904     1.27583738
 H        1.82577673     0.16914880    -1.37343172
 C        3.04131036    -1.01681727    -0.05959558
 C        2.22164642     1.33249413     0.39099151
 H        2.85223550    -1.96069257    -0.58166786
 H        3.15550218    -1.24062157     1.00788805
 H        3.99660246    -0.61967101    -0.41812771
 H        1.43859208     2.07384295     0.21094683
 H        3.16841262     1.74195055     0.02374694
 H        2.31360340     1.20137551     1.47609769
 H       -3.71369034     0.15560995    -1.03937682
 H       -3.64589076     1.00566797     0.51247176
 H       -4.37804911    -0.60496428     0.41650799
          21
 2,3-Dimethyl-2-butanethiol
 C        1.77937413    -0.29135999    -1.25270820
 C        1.19976707    -0.31186659     0.17011170
 H        1.55494230    -1.20499827    -1.80882598
 H        2.86905572    -0.19550007    -1.20965850
 H        1.38914935     0.55904880    -1.82058263
 C       -0.35589768    -0.43245571     0.21842483
 C        1.75951392     0.87678539     0.96718575
 H        1.55906463    -1.23059322     0.65996005
 C       -0.85012488    -0.62496895     1.66115347
 C       -0.83886011    -1.62631992    -0.62623399
 S       -1.21122269     1.04509521    -0.53290692
 H       -0.37880493    -1.51210179     2.10316533
 H       -1.93338432    -0.76850251     1.67887896
 H       -0.61757565     0.22998517     2.30034865
 H       -0.96149467     1.92324133     0.45503859
 H        1.47152704     1.82866686     0.50906745
 H        2.85335563     0.83615154     0.97499433
 H        1.42746233     0.88302398     2.00877072
 H       -0.31235225    -2.53627366    -0.31604555
 H       -0.65980040    -1.48087275    -1.69407517
 H       -1.91084060    -1.78800721    -0.48438427
          21
    2-Methyl-2-pentanethiol
 C        3.24747803    -0.16905720     0.22886652
 C        1.84412771    -0.22107896    -0.38514657
 H        3.26453344    -0.63907865     1.21868434
 H        3.59380194     0.86391509     0.34878471
 H        3.97474130    -0.69232787    -0.39977677
 C        0.81160408     0.51868741     0.47256184
 H        1.53197334    -1.26365910    -0.50920163
 H        1.87606908     0.21648463    -1.39002624
 C       -0.66284643     0.46405658     0.01434277
 H        1.09289673     1.58129585     0.52909292
 H        0.86494265     0.14100353     1.50248513
 C       -1.51819350     1.32966778     0.95067304
 S       -1.31093859    -1.28416610     0.03217193
 C       -0.83287166     0.94397917    -1.43603557
 H       -0.42203808     1.95472558    -1.53930369
 H       -1.89033379     0.97788201    -1.71372902
 H       -0.31624265     0.29519977    -2.14780565
 H       -1.19489038    -1.48798304     1.35822214
 H       -1.42192386     1.00470777     1.99170114
 H       -2.57500187     1.28215555     0.67584638
 H       -1.19294935     2.37630870     0.89684391
          17
 Bicyclo[3.1.0]hexane‐1‐carbonitrile
 C        0.48204873     1.05013470    -0.43473732
 C        1.82730658     0.41904200    -0.76099605
 C        1.90398899    -0.84442968     0.12753476
 H        1.84412532     0.14535483    -1.82215372
 H        2.66763919     1.09959622    -0.58782548
 C        0.44150240    -1.31437264     0.30020592
 H        2.53496238    -1.62220950    -0.30915395
 H        2.33961989    -0.59771842     1.10047082
 C       -0.39136970    -0.03270966     0.20286700
 H        0.14858854    -1.98412724    -0.51526391
 H        0.27879212    -1.85167601     1.23938750
 C        0.08332587     1.16939091     1.00717718
 H        0.04151930     1.74497243    -1.14083430
 H        0.81593776     0.99640395     1.78874255
 H       -0.66830268     1.91003320     1.25414635
 C       -1.78744122    -0.14439404    -0.10778601
 N       -2.91318576    -0.24789712    -0.35896347
          17
       Cyclohex-1-ene-1-carbonitrile
 C       -2.21972275    -0.00327590    -0.34954762
 C       -1.54495215    -1.21267224     0.30885908
 C       -1.54677813     1.30426646     0.09366542
 H       -3.28697499     0.02417510    -0.10783909
 H       -2.14444645    -0.09697492    -1.44038806
 C       -0.06551919    -1.30245609    -0.08982509
 H       -2.05749672    -2.13986556     0.03324587
 H       -1.62094177    -1.12074909     1.39991168
 C       -0.04761552     1.20957350     0.09622310
 H       -1.88239651     1.58460956     1.10384076
 H       -1.85388799     2.13636025    -0.55233204
 C        0.62128067     0.04898748     0.00127613
 H        0.03354711    -1.68403406    -1.11532173
 H        0.46326547    -2.01969091     0.54744502
 H        0.51348306     2.13642780     0.18111608
 C        2.05168301     0.04817678    -0.01883222
 N        3.20986842     0.00555445    -0.03941229
          19
  1-Methoxy-3-methylbenzene
 C        2.77897796    -1.08685084    -0.00034780
 O        2.20354000     0.20255946     0.00031260
 C        0.84647611     0.30586198     0.00007526
 C       -0.02891130    -0.78041612     0.00026137
 C        0.33827876     1.61220743    -0.00012808
 C       -1.41681450    -0.57633906     0.00021493
 C       -1.03254986     1.81171845    -0.00018156
 C       -2.34782922    -1.76608205    -0.00012774
 C       -1.91170871     0.72567191     0.00001195
 H        2.49413751    -1.66001737     0.89200231
 H        3.86042664    -0.93790224     0.00059553
 H        2.49551121    -1.65842509    -0.89416297
 H        0.35146298    -1.79533248     0.00055905
 H        1.03736820     2.44091124    -0.00009233
 H       -1.42522997     2.82396110    -0.00020783
 H       -3.39460498    -1.45137113     0.00854794
 H       -2.18215298    -2.40354400     0.87609954
 H       -2.19412187    -2.39370574    -0.88567966
 H       -2.98405156     0.89433000     0.00001648
           4
           Ammonia
 N        0.00000000    -0.00000046     0.07086336
 H        0.00000322     0.93513276    -0.32819658
 H        0.80985155    -0.46756595    -0.32819933
 H       -0.80985478    -0.46756036    -0.32819933
           3
           Water
 O       -0.00000009     0.06637385    -0.00000000
 H       -0.75663523    -0.52669845     0.00000000
 H        0.75663672    -0.52669728     0.00000000
           2
            Hydrogen fluoride
 F        0.00696554     0.00000000     0.00000000
 H        0.92692446     0.00000000     0.00000000
           5
          Silane
Si       -0.00000000    -0.00000051    -0.00000015
 H       -0.01017171    -1.33410711     0.64635787
 H        0.00804330     1.05408861     1.04237993
 H        1.21146788     0.13078528    -0.84437198
 H       -1.20933936     0.14924733    -0.84436177
           3
           Hydrogen sulfide
 S       -0.00000000    -0.05517256    -0.00000000
 H       -0.97136311     0.87513811     0.00000000
 H        0.97136311     0.87513811     0.00000000
           2
           Hydrogen chloride
Cl        0.00339571     0.00000000     0.00000000
 H        1.28652429     0.00000000     0.00000000
           6
          Hydrazine
 N       -0.71512962    -0.05976377     0.04449377
 N        0.71512885     0.05977624     0.04447826
 H       -1.07171437    -0.31913166    -0.87369399
 H       -1.08860083     0.85964674     0.25552020
 H        1.07172137     0.31888791    -0.87377952
 H        1.08860463    -0.85957629     0.25575116
           4
          Hydrogen peroxide
 O       -0.71961391     0.05984347     0.03141139
 O        0.71961375    -0.05984345     0.03141152
 H       -0.96012815    -0.71183776    -0.49851997
 H        0.96013073     0.71183752    -0.49851999
           8
         Disilane
Si       -1.17652892    -0.00000031    -0.00000000
Si        1.17652892     0.00000031    -0.00000000
 H       -1.69686759    -1.39158115     0.00019753
 H       -1.69688047     0.69561728    -1.20523916
 H       -1.69688040     0.69595938     1.20504167
 H        1.69686767     1.39158113    -0.00019750
 H        1.69688043    -0.69595941    -1.20504164
 H        1.69688037    -0.69561730     1.20523918
           3
          Hypochlorous acid
 O        1.14213342     0.06292465    -0.00000000
 H        1.38913817    -0.87225913     0.00000000
Cl       -0.56245305    -0.00364282     0.00000000
           2
         Imidogen
 N        0.00154356     0.00000000     0.00000000
 H        1.04628644     0.00000000     0.00000000
           3
       Silylene radical
Si        0.00000000     0.05113162     0.00000000
 H        1.27747298    -0.70969593     0.00000000
 H       -1.27747298    -0.70969593     0.00000000
           4
   Arsine
As       -0.00000397     0.00000127    -0.03293719
 H        0.65426391    -1.08223675     0.81607370
 H        0.61025406     1.10758214     0.81615170
 H       -1.26422305    -0.02544009     0.81630942
           2
 Boron monohydride
 B        0.00000000     0.00000000     0.20772418
 H        0.00000000     0.00000000    -1.03690818
           5
     Bromosilane
Si        1.59655511    -0.00000064    -0.00000015
 H        2.06339143     0.79326412    -1.15682145
 H        2.06339450     0.60521967     1.26538924
 H        2.06338621    -1.39847236    -0.10856595
Br       -0.64503830     0.00000008     0.00000003
           5
 Calcium hydroxide
Ca        0.00000001     0.12201103     0.00000000
 O        2.01298109    -0.13169859     0.00000002
 H        2.94716232    -0.32885625    -0.00000026
 O       -2.01298111    -0.13169860    -0.00000002
 H       -2.94716231    -0.32885621     0.00000027
           5
    Chlorosilane
Si        1.07678410     0.00000035     0.00000010
 H        1.54655796    -0.80528995     1.14761006
 H        1.54655387     1.39650672     0.12359112
 H        1.54655957    -0.59122214    -1.27120241
Cl       -0.99520325    -0.00000013    -0.00000004
           5
  Dichlorosilane
Si        0.00000000    -0.80441261    -0.00000000
 H        0.00000000    -1.61934838     1.22744361
 H       -0.00000000    -1.61934838    -1.22744361
Cl        1.69188767     0.36845723    -0.00000000
Cl       -1.69188767     0.36845723     0.00000000
           7
 Dihydrogen sulfate
 O        1.05712033     0.64861744     0.86949247
 S        0.00000000    -0.00000001    -0.13727509
 O        0.62193351    -1.09766018    -0.80185987
 O       -0.62193359     1.09766008    -0.80185995
 O       -1.05712025    -0.64861732     0.86949264
 H       -1.70849228     0.02782079     1.10406148
 H        1.70849225    -0.02782070     1.10406150
           5
  Germane
 H       -1.11325704     0.56031112    -0.89333968
Ge        0.00000022     0.00000016    -0.00000015
 H        0.82228728    -1.02503970    -0.79024005
 H        0.91272099     1.14409022     0.45753986
 H       -0.62176754    -0.67937327     1.22605079
           4
  Hydrazoic acid
 N        1.20304785    -0.00828724     0.00000000
 N        0.07172843     0.03758281    -0.00000000
 N       -1.15912232    -0.08888156     0.00000000
 H       -1.60692832     0.82790422     0.00000000
           2
 Hydrogen bromide
Br        0.00000000     0.00000000     0.03956143
 H        0.00000000     0.00000000    -1.38332843
           3
 Hydrogen selenide
Se       -0.00000000     0.02529731     0.00000000
 H       -1.04949471    -1.00298326     0.00000000
 H        1.04949471    -1.00298326     0.00000000
           5
   Hydroxylamine
 H       -1.01295243     0.00003404    -0.83490316
 O       -0.70379965    -0.00000310     0.07606849
 N        0.72791966     0.00000372    -0.09137783
 H        1.03439371     0.80911682     0.44867102
 H        1.03439370    -0.80915331     0.44860521
           3
 Lithium hydroxide
 H        1.37455773    -0.00000004    -0.00000001
 O        0.42392766     0.00000000     0.00000000
Li       -1.16391182    -0.00000000    -0.00000000
           5
     Nitric acid
 O       -1.21122612    -0.40596392    -0.00000000
 N        0.12468166     0.02445086    -0.00000000
 O        0.28693607     1.22367791    -0.00000000
 O        0.92241382    -0.86635220     0.00000000
 H       -1.70258462     0.43219262     0.00000000
           4
 Nitrous acid
 O        1.05945099    -0.23826259     0.00000000
 N        0.14585312     0.49414270    -0.00000000
 O       -1.07772189    -0.22488234    -0.00000000
 H       -1.73655284     0.48465177     0.00000000
           3
 Sodium hydroxide
 H       -2.02913689    -0.00000032    -0.00000000
 O       -1.07554211     0.00000003     0.00000000
Na        0.83725171    -0.00000001    -0.00000000
           5
 Trichlorosilane
Si        0.00002205     0.00005315     0.51890526
 H       -0.00011001     0.00009028     1.98607784
Cl       -1.54516030     1.16181747    -0.15746970
Cl        1.77881319     0.75712776    -0.15747027
Cl       -0.23366735    -1.91899036    -0.15745203
           5
 Trifluorosilane
 F       -1.46667140     0.16462067    -0.20463419
Si       -0.00012488     0.00004100     0.35137412
 F        0.87606966     1.18758837    -0.20453031
 F        0.59082363    -1.35229137    -0.20448536
 H       -0.00071624     0.00041405     1.81379435
           4
        Methyl radical
 C       -0.00000003    -0.00000000     0.00000000
 H       -1.08147138    -0.00056214    -0.00000000
 H        0.54122272    -0.93630021    -0.00000000
 H        0.54024906     0.93686235    -0.00000000
           3
        Amino radical
 N       -0.00000016     0.08159257     0.00000000
 H       -0.80144880    -0.56683578     0.00000000
 H        0.80145096    -0.56683403     0.00000000
           2
         Hydroxy radical
 O        0.00362222     0.00000000     0.00000000
 H        0.97904778     0.00000000     0.00000000
           4
       Silyl radical
Si       -0.00000000     0.00000076    -0.04440243
 H        0.00012564    -1.41337991     0.41085959
 H        1.22396371     0.70678818     0.41086641
 H       -1.22408935     0.70657056     0.41086641
           3
        Phosphine radical
 P       -0.00000000    -0.06076084     0.00000000
 H       -1.02305664     0.93368512    -0.00000000
 H        1.02305664     0.93368511    -0.00000000
           2
         Cyano radical
 C        0.00220875     0.00000000     0.00000000
 N        1.17171125     0.00000000     0.00000000
           3
        Formyl radical
 C        0.61852095     0.10316009     0.00000000
 O       -0.54928840    -0.02988165     0.00000000
 H        1.35297333    -0.75406251     0.00000000
           2
        Chlorine monoxide
Cl        0.01441385     0.00000000     0.00000000
 O        1.60517615     0.00000000     0.00000000
           2
         Sulfanyl radical
 S        0.00288898     0.00000000     0.00000000
 H        1.35255102     0.00000000     0.00000000
           3
        Acetylene radical
 C       -0.66913408     0.00000453     0.00000000
 C        0.53484428    -0.00000965    -0.00000000
 H        1.59895771     0.00006100     0.00000000
           5
       Ethenyl radical
 C       -0.61558854    -0.02267397    -0.00000000
 C        0.68624753     0.08235609     0.00000000
 H       -1.12216528    -0.99279061     0.00000000
 H       -1.27088662     0.84710356     0.00000000
 H        1.55173157    -0.56493420    -0.00000000
           6
      Acetyl radical
 C       -1.27401283    -0.12632566    -0.00000000
 C        0.13972215     0.42180493    -0.00000000
 H       -1.27971436    -1.22191684    -0.00000001
 H       -1.79738356     0.25754027    -0.88045691
 H       -1.79738355     0.25754025     0.88045693
 O        1.15812698    -0.17714262     0.00000000
           5
      Hydroxymethyl radical
 C       -0.72615479     0.01702308    -0.04501576
 O        0.63416662    -0.06549096     0.01493428
 H        1.00826534     0.81495475    -0.07980031
 H       -1.20750808     0.95034044     0.23492600
 H       -1.21923120    -0.92860143     0.14385004
           5
       Methoxy radical
 C       -0.66315425    -0.00000004     0.00851949
 O        0.69761596    -0.00000001     0.00374047
 H       -0.96302033     0.00000208    -1.06123866
 H       -1.10628402     0.90888902     0.45021924
 H       -1.10628427    -0.90889048     0.45021608
           8
    Hydroxyethyl radical
 O        1.17884749    -0.29093798     0.00250989
 C        0.07603382     0.50833732     0.00230434
 C       -1.26990590    -0.21915545     0.00000802
 H        0.14688526     1.24111620     0.83139886
 H        0.17847293     1.14596200    -0.90363411
 H       -2.09931903     0.49477809    -0.04147093
 H       -1.34087593    -0.88854567    -0.86198255
 H       -1.37907052    -0.81916000     0.90832258
           5
      Thiomethyl radical
 C        1.20305669     0.00000006     0.00533438
 S       -0.60045036     0.00000001     0.00098787
 H        1.51442879    -0.00000462    -1.04738777
 H        1.60477184     0.89987303     0.47626322
 H        1.60477133    -0.89986935     0.47627055
           7
       Ethyl radical
 C       -0.71438787     0.00000001     0.00010741
 C        0.77410841     0.00000000     0.01304167
 H       -1.12034426    -0.00000064    -1.02652205
 H       -1.12712040     0.88696525     0.49370560
 H       -1.12712041    -0.88696466     0.49370667
 H        1.33175322     0.92685000    -0.05872663
 H        1.33175318    -0.92685003    -0.05872662
          10
       Isopropyl radical
 C       -0.00000000     0.51396891     0.03222208
 C       -1.29965470    -0.21664551    -0.00429086
 C        1.29965470    -0.21664550    -0.00429087
 H       -0.00000001     1.58396509    -0.15500940
 H       -2.13950373     0.42560565     0.27935563
 H        2.13950375     0.42560573     0.27935537
 H       -1.52831929    -0.61252088    -1.01010978
 H       -1.29299715    -1.08537391     0.66751864
 H        1.52831916    -0.61252115    -1.01010970
 H        1.29299726    -1.08537371     0.66751889
          13
       tert-butyl radical
 C       -0.00000005    -0.00006091    -0.12519998
 C        0.00042325     1.48851512     0.02330465
 C       -1.28938490    -0.74387052     0.02330740
 C        1.28896167    -0.74460354     0.02330739
 H        0.00051241     1.80312533     1.08334657
 H        0.88867461     1.94207817    -0.43195476
 H       -0.88756972     1.94258333    -0.43195527
 H       -1.56208050    -0.90102887     1.08332130
 H       -2.12622595    -0.20136521    -0.43206875
 H       -1.23879131    -1.73998074    -0.43186450
 H        1.56156895    -0.90191503     1.08332129
 H        1.23780111    -1.74068559    -0.43186273
 H        2.12611071    -0.20257502    -0.43207048
           3
        Nitro radical
 N       -0.00000089     0.32201513     0.00000000
 O       -1.10148184    -0.14095752     0.00000000
 O        1.10148262    -0.14095719     0.00000000
           4
        Trifluoromethyl radical
 C       -0.00000000    -0.00002540     0.32550534
 F        0.00003961     1.25751652    -0.06852986
 F        1.08905950    -0.62878454    -0.06853489
 F       -1.08909910    -0.62871594    -0.06853489
          11
       Phenyl radical
 C       -0.00000000    -1.36881906    -0.00000000
 C        1.22444540    -0.74361665     0.00000000
 C       -1.22444540    -0.74361665     0.00000000
 C        1.21230896     0.65882996     0.00000000
 C       -1.21230896     0.65882996    -0.00000000
 C        0.00000000     1.34894203    -0.00000000
 H        2.15969448    -1.29408014     0.00000000
 H       -2.15969448    -1.29408014     0.00000000
 H        2.15139270     1.20486290     0.00000000
 H       -2.15139270     1.20486290     0.00000000
 H        0.00000000     2.43417685     0.00000000
           3
                Bromine dioxide
Br        0.00000001     0.25810038     0.00000000
 O       -1.38676633    -0.63672921     0.00000000
 O        1.38676628    -0.63672924     0.00000000
           2
                   Nitric oxide
 N        0.00000000     0.00000000    -0.61374733
 O        0.00000000     0.00000000     0.53699833
          14
            Cyclopentyl radical 
 C        0.00000182     1.26167915    -0.00000169
 H        0.00000277     2.34539143    -0.00000776
 C       -1.23426548     0.42101373     0.12440133
 C        1.23426745     0.42101010    -0.12439826
 H        2.05582434     0.75404475     0.52385461
 H        1.63846469     0.44995438    -1.15180349
 C       -0.73848986    -1.00358676    -0.22022455
 C        0.73848608    -1.00358966     0.22022294
 H       -1.63845484     0.44995730     1.15180978
 H       -2.05582610     0.75405215    -0.52384470
 H        0.80095339    -1.15989736     1.30385977
 H        1.32761086    -1.79146730    -0.25785027
 H       -1.32761695    -1.79146405     0.25784641
 H       -0.80095825    -1.15989067    -1.30386183
          12
            2-Butanone-3-yl radical
 C       -2.06771123    -0.08753682    -0.00008675
 H       -2.64951193    -0.40339780     0.87708065
 H       -2.64927704    -0.40339998    -0.87741561
 H       -1.97935573     1.00023192    -0.00009005
 C       -0.72008798    -0.71057313     0.00010830
 H       -0.63692059    -1.79526580     0.00028108
 C        0.49073214     0.07710885     0.00009230
 O        0.45283734     1.30827077     0.00001388
 C        1.81744402    -0.67097821    -0.00005171
 H        1.89875103    -1.31971887     0.87934292
 H        1.90133488    -1.31399708    -0.88343488
 H        2.63892098     0.04642679     0.00327576
          14
            Butoxy radical
 C        2.43009613     0.16002236    -0.14813221
 H        2.83979202    -0.81162040     0.15062212
 H        2.48440538     0.21850888    -1.24094962
 H        3.08509877     0.93655617     0.25929242
 C        0.99031975     0.33217414     0.34273644
 H        0.60838219     1.31691917     0.05016465
 H        0.97042994     0.30872319     1.44112626
 C        0.03537405    -0.73502060    -0.20074937
 H        0.08611313    -0.75629182    -1.29721457
 H        0.33582246    -1.73319643     0.14560587
 C       -1.42217982    -0.49018277     0.20879916
 H       -2.08486409    -1.32674427    -0.08966277
 H       -1.51104281    -0.47444231     1.31911368
 O       -1.95504776     0.69621199    -0.19854601
          21
            Triethylamine-1-yl radical
 N        0.03124185    -0.08090669     0.19076664
 C        1.04925640    -1.03260023     0.22994813
 C       -1.29601170    -0.54694129     0.58584463
 H       -1.88335862     0.31916685     0.90567900
 H       -1.21332133    -1.20834461     1.46281125
 C        0.33211226     1.31860096     0.47277360
 H        1.40861998     1.46287873     0.36446839
 H        0.09088273     1.56147366     1.52211949
 C       -0.39750282     2.28684329    -0.46293774
 H       -1.48492567     2.18946479    -0.38189477
 H       -0.13919221     3.32185418    -0.21484782
 H       -0.11973227     2.09777471    -1.50411538
 C       -2.03575353    -1.27156882    -0.54272430
 H       -1.46971855    -2.14161194    -0.88830704
 H       -3.01506981    -1.62055800    -0.19800330
 H       -2.18421772    -0.60651750    -1.39880677
 H        0.68757835    -2.05549417     0.22007214
 C        2.39621058    -0.76200376    -0.36378446
 H        2.97673908    -0.00767745     0.18590182
 H        2.98926386    -1.68090069    -0.35129909
 H        2.34713906    -0.41604545    -1.41132151
          13
            1,4-Dioxane-2-yl radical
 C       -0.58249073    -1.20299532     0.28020568
 C        0.85536763    -1.08437967    -0.20743856
 C        0.59618849     1.24527406    -0.13924316
 C       -0.86835403     1.10047171     0.14302346
 H        0.88506589    -1.20501720    -1.29858324
 H        1.49977216    -1.83659604     0.25627444
 H       -0.60780197    -1.16948315     1.38294592
 H       -1.02018236    -2.15039731    -0.04949318
 H        1.09024671     2.19750593     0.03194419
 H       -1.43870442     1.86595790    -0.39262023
 H       -1.07556112     1.23190610     1.22757471
 O       -1.37053044    -0.16405731    -0.26541779
 O        1.41203444     0.18744113     0.13502136
          13
            Cyclopentanone-2-yl radical
 C        0.02036438    -1.18080078    -0.01909337
 H       -0.35875034    -2.19516622    -0.07160964
 C        1.45448600    -0.80114890     0.10207873
 H        2.11026513    -1.37710396    -0.56171017
 H        1.81537028    -1.00669798     1.12421120
 C        0.05212108     1.21759413     0.16128936
 C        1.46750690     0.72545611    -0.19769442
 H        1.65247446     0.87817128    -1.26586245
 H        2.25766293     1.24808275     0.34613310
 H       -0.30795904     2.04252235    -0.45783971
 H       -0.00729837     1.54976276     1.20595791
 C       -0.84264455    -0.02407993     0.00569112
 O       -2.06564760    -0.02455415    -0.05933370
          13
            Pyrrolidine-2-yl radical
 C        0.01044559     1.24112707     0.06004495
 H       -0.01878300     2.27104039    -0.27710961
 C        1.24646849     0.38416901     0.10579434
 C       -0.78293951    -0.94563926     0.19847932
 C        0.70247527    -1.03812542    -0.18961059
 H        1.22795143    -1.82672542     0.35394264
 H        0.78430849    -1.25192258    -1.25981731
 H       -0.91111621    -1.12480951     1.27885334
 H       -1.41438530    -1.65925695    -0.34050568
 N       -1.10966556     0.43021240    -0.17698365
 H       -2.00292240     0.77988823     0.14436459
 H        2.01654445     0.68376984    -0.61622976
 H        1.72868652     0.41872865     1.09535361
          18
            3,3-Dimethylbutan-2-one-1-yl radical
 C        0.62052012    -0.02106402     0.00000001
 C        1.08402510    -0.77929666     1.26297157
 H        0.69995303    -1.80378446     1.29513402
 H        0.75675481    -0.26760247     2.17392528
 H        2.17779021    -0.83630347     1.28439266
 C        1.21397253     1.39505330     0.00000033
 H        0.89249360     1.95765398     0.88011708
 H        0.89249450     1.95765402    -0.88011672
 H        2.30785250     1.34316530     0.00000088
 C        1.08402481    -0.77929598    -1.26297208
 H        0.75675354    -0.26760179    -2.17392542
 H        0.69995345    -1.80378405    -1.29513453
 H        2.17778995    -0.83630200    -1.28439393
 C       -0.92065080     0.07561305     0.00000009
 O       -1.49434884     1.16667338     0.00000004
 C       -1.70404658    -1.13362930     0.00000007
 H       -2.78388549    -1.03815453     0.00000014
 H       -1.26735913    -2.12521137    -0.00000010
          17
            Cyclohexyl radical
 C       -0.00000083    -1.42306778     0.27479528
 C       -1.26651396    -0.72534763    -0.24101105
 C       -1.28976042     0.76389350     0.16296609
 C        0.00000079     1.45052919    -0.15685294
 C        1.28976132     0.76389215     0.16296595
 C        1.26651314    -0.72534903    -0.24101088
 H       -2.13384550     1.27741156    -0.31155238
 H       -1.29583413    -0.80030352    -1.33599530
 H       -2.16390528    -1.22924614     0.13592373
 H       -0.00000090    -1.41264010     1.37440956
 H       -0.00000135    -2.47703501    -0.02665876
 H        0.00000134     2.51429217    -0.37476033
 H        2.13384683     1.27740912    -0.31155295
 H        1.48303345     0.81740344     1.25223561
 H        1.29583341    -0.80030506    -1.33599512
 H        2.16390382    -1.22924857     0.13592406
 H       -1.48303218     0.81740461     1.25223583
          20
            Cycloheptyl radical
 C       -0.25308872    -1.57708624    -0.29816116
 C       -1.50894583    -0.79217773     0.11339393
 C       -1.52692650     0.69822106    -0.24894139
 C        1.04299518    -1.16038463     0.42124034
 C       -0.38956697     1.53275885     0.39612526
 C        1.74796546     0.06710267    -0.17697989
 C        0.95595468     1.33590566    -0.22551995
 H       -0.10662654    -1.50102096    -1.38496423
 H       -1.64155269    -0.89229772     1.20052766
 H       -1.48155262     0.81793089    -1.33917000
 H       -0.36806231     1.29195780     1.47253082
 H        0.82763399    -0.98865560     1.48444107
 H        2.68612112     0.23665234     0.38095003
 H       -0.44068697    -2.63811601    -0.09227622
 H       -2.38522109    -1.27069863    -0.34235137
 H       -2.48904669     1.11875783     0.07087254
 H        1.75177096    -1.99652747     0.39167612
 H       -0.65665212     2.59316498     0.33089694
 H        2.08481141    -0.18729577    -1.19634467
 H        1.40479183     2.17380025    -0.75243108
          25
            Adamantan-1-yl radical
 C        0.72804807     1.26046683    -1.00005651
 H        1.24913630     2.16300395    -0.65558654
 H        0.74334159     1.28591483    -2.09739859
 C        1.46128514     0.00004033    -0.49503876
 H        2.49643129     0.00006891    -0.85847446
 C       -0.73046782     1.26538318    -0.49574488
 H       -1.24786220     2.16176525    -0.85962838
 C       -0.72518534     1.25539896     1.06639650
 H       -0.22193510     2.15538176     1.44095136
 H       -1.75640826     1.26903290     1.44058569
 C        1.44946112     0.00003997     1.06692730
 H        1.97699372    -0.88589632     1.44165079
 H        1.97694490     0.88600529     1.44165086
 C       -0.00034953    -0.00000002     1.47135783
 C       -0.72511606    -1.25543900     1.06639647
 H       -1.75633822    -1.26912987     1.44058565
 H       -0.22181615    -2.15539403     1.44095132
 C        0.72811764    -1.26042662    -1.00005655
 H        0.74341257    -1.28587374    -2.09739863
 H        1.24925570    -2.16293498    -0.65558661
 C       -1.45543038    -0.00004015    -1.00047037
 H       -1.48561279    -0.00004097    -2.09779374
 H       -2.49738203    -0.00006891    -0.65532259
 C       -0.73039798    -1.26542348    -0.49574491
 H       -1.24774288    -2.16183409    -0.85962843
          25
            Adamantan-2-yl radical
 C        1.26170946     1.23819779    -0.25297344
 H        1.28884539     2.01073782    -1.03033922
 H        2.16324946     1.36295490     0.36105623
 C        1.25866814    -0.16687648    -0.90890478
 H        2.14771573    -0.28842003    -1.53682485
 C        0.00000090     1.40336574     0.61882069
 H        0.00000152     2.40148409     1.07345809
 C       -1.26170793     1.23819933    -0.25297334
 H       -1.28884302     2.01073944    -1.03033908
 H       -2.16324772     1.36295753     0.36105642
 C       -0.00000025    -0.33132849    -1.70823645
 H       -0.00000057    -0.84343847    -2.66479781
 C       -1.25866841    -0.16687493    -0.90890473
 C       -1.26338693    -1.23951860     0.22020534
 H       -2.16572034    -1.13076977     0.83696669
 H       -1.29128949    -2.24350865    -0.21992119
 C        1.26338539    -1.23952017     0.22020528
 H        2.16571897    -1.13077247     0.83696658
 H        1.29128668    -2.24351025    -0.21992127
 C        0.00000027     0.33192393     1.72759495
 H        0.88165395     0.45402694     2.36984096
 H       -0.88165322     0.45402804     2.36984103
 C       -0.00000064    -1.07213443     1.08984074
 H       -0.00000109    -1.83372169     1.87921014
 H       -2.14771619    -0.28841735    -1.53682473
          23
            Cyclooctyl radical
 C       -1.18487847    -1.32880847    -0.32974105
 C       -0.01705757    -1.54726879     0.57903758
 C       -0.00751083     1.52290746     0.64501013
 C        1.40355837    -1.29222965     0.18127041
 C        1.38099858     1.30323428     0.01452992
 C        1.62404405    -0.03975113    -0.69155597
 H       -1.88979464    -2.16632567    -0.22636506
 H       -0.21672028    -1.92304806     1.57923562
 H        2.03342440    -1.22745104     1.07850779
 H       -0.11382168     0.88760941     1.53212374
 H        2.13853778     1.43359484     0.79951235
 H       -0.86260126    -1.33031202    -1.37945459
 H       -0.03264449     2.55473010     1.01606934
 H        1.79560460    -2.15812623    -0.38445874
 H        1.56392214     2.10428887    -0.71458220
 H        2.65675999    -0.05107991    -1.06153746
 H        0.99261199    -0.10757087    -1.58542532
 C       -1.98199223    -0.02524611    -0.05947755
 H       -2.34234200    -0.04545380     0.97789853
 H       -2.87624078    -0.03284153    -0.69637512
 C       -1.21830838     1.28988975    -0.29169444
 H       -0.89873956     1.34893791    -1.34091844
 H       -1.93430525     2.10938659    -0.15836165
          15
            Cubyl radical
 C        0.64823783     1.12293081     0.47667119
 C       -0.00031856    -0.00000000     1.33137389
 C        0.64823876    -1.12293028     0.47667119
 C        1.28972654     0.00000053    -0.41913183
 H        1.16244013     2.01384192     0.83481128
 H        1.16244180    -2.01384096     0.83481128
 H        2.31609787     0.00000096    -0.78641865
 C       -0.64467454     1.11671603    -0.41953760
 C       -1.29689215    -0.00000054     0.47622347
 C       -0.64467362    -1.11671656    -0.41953760
 C        0.00031949     0.00000000    -1.31306474
 H       -1.15768377     2.00555861    -0.78714470
 H       -2.32565232    -0.00000096     0.83403070
 H       -1.15768212    -2.00555957    -0.78714470
 H        0.00047004     0.00000000    -2.40127802
          13
            Butanoic acid radical 
 C        0.32480843    -0.62472040     0.05934873
 H        0.41767051    -1.16839962     1.00911632
 H        0.39788565    -1.38499627    -0.72811059
 C        1.42307959     0.43767738    -0.07509847
 H        1.30132821     0.96351631    -1.02846285
 H        1.29129245     1.19233351     0.70760059
 C        2.82577746    -0.17060013     0.01287563
 H        2.98954092    -0.90966874    -0.77906687
 H        3.59332602     0.60212425    -0.08769769
 H        2.98148795    -0.67342115     0.97371356
 C       -1.06541887    -0.05985558     0.01269123
 O       -2.10871607    -0.76320838    -0.04578098
 O       -1.34069789     1.16329130     0.03418833
