rigid_molecules.csv

,SMILES,NRotBonds,xyz
0,C1C2CCCCC12,0,"19

C  2.0889  -0.2624  -0.2700
C  0.9608  0.5355  -0.5549
C  0.1060  1.4363  0.2264
C  -1.3243  0.9076  0.0240
C  -1.4564  -0.5445  0.3187
C  -0.3077  -1.4053  -0.2161
C  0.9105  -0.7776  0.3043
H  2.5870  -0.8293  -1.0928
H  2.8859  0.1607  0.4002
H  0.5637  0.4547  -1.6129
H  0.1389  2.4800  -0.0642
H  0.2841  1.3783  1.3281
H  -2.0423  1.4536  0.6342
H  -1.5077  1.0382  -1.0832
H  -2.4290  -0.9156  0.0213
H  -1.3791  -0.6580  1.4414
H  -0.5166  -2.4340  0.1110
H  -0.3777  -1.3820  -1.3418
H  0.8150  -0.6359  1.4263"
1,C1=CC2=C(C=C1)C=CC=C2,0,"18

C  2.3965  -0.1280  -0.7519
C  1.2891  -0.9409  -0.8727
C  0.0819  -0.5700  -0.3294
C  -0.0870  0.6159  0.3555
C  1.0197  1.4315  0.4779
C  2.2336  1.0633  -0.0658
C  -1.3180  0.9655  0.8941
C  -2.3990  0.1013  0.7382
C  -2.2552  -1.0878  0.0588
C  -1.0166  -1.4020  -0.4629
H  3.3625  -0.3977  -1.1720
H  1.4239  -1.8685  -1.4091
H  0.9146  2.3606  1.0067
H  3.1277  1.6820  0.0115
H  -1.4314  1.9142  1.4358
H  -3.3629  0.3628  1.1534
H  -3.1116  -1.7681  -0.0623
H  -0.8680  -2.3341  -1.0057"
2,C1CC2(CCCCC2)C=C1,0,"26

C  -2.6235  0.3948  0.2368
C  -1.7131  -0.3610  -0.7474
C  -0.3910  -0.2125  -0.0308
C  0.5172  -1.2915  -0.4917
C  1.9658  -1.0701  -0.3121
C  2.2944  0.3036  0.2636
C  1.5444  1.2733  -0.6350
C  0.0927  1.1839  -0.2305
C  -0.7546  -0.3720  1.3887
C  -2.0148  -0.0310  1.5542
H  -3.6418  -0.0015  0.2152
H  -2.5502  1.4873  0.0902
H  -2.0600  -1.4089  -0.7418
H  -1.7280  0.1088  -1.7414
H  0.3143  -1.5340  -1.5560
H  0.2329  -2.2291  0.0699
H  2.5061  -1.1222  -1.2811
H  2.4390  -1.8718  0.3208
H  3.3861  0.4466  0.2126
H  1.9087  0.3108  1.2992
H  1.5957  0.9156  -1.6956
H  1.8760  2.3068  -0.5087
H  -0.4897  1.7087  -1.0156
H  -0.0146  1.8101  0.6887
H  -0.0802  -0.7169  2.1639
H  -2.6118  -0.0280  2.4838"
3,C1=CC2=CC=CC=CC2=C1,0,"18

C  -2.7264  0.3470  -0.0331
C  -1.7657  1.3316  -0.0233
C  -0.5112  0.8000  -0.0036
C  0.6848  1.4936  0.0107
C  1.9768  1.0279  0.0544
C  2.4100  -0.2869  -0.0084
C  1.6661  -1.4697  0.0029
C  0.2974  -1.6131  0.0170
C  -0.6963  -0.6653  -0.0006
C  -2.0557  -0.8569  -0.0191
H  -3.8208  0.4818  -0.0490
H  -1.9852  2.3939  -0.0304
H  0.6108  2.5686  -0.0162
H  2.7863  1.7672  0.1506
H  3.4798  -0.4417  -0.0768
H  2.2411  -2.3969  0.0002
H  -0.0545  -2.6346  0.0466
H  -2.5372  -1.8463  -0.0221"
4,C1=CC=CC=C1,0,"12

C  1.0038  -0.9757  -0.0055
C  1.3424  0.3723  -0.0325
C  0.3290  1.3083  -0.0262
C  -1.0059  0.9761  0.0055
C  -1.3409  -0.3735  0.0325
C  -0.3342  -1.3155  0.0264
H  1.8094  -1.6929  -0.0109
H  2.3630  0.6926  -0.0577
H  0.5707  2.3628  -0.0468
H  -1.8119  1.6963  0.0109
H  -2.3647  -0.6771  0.0576
H  -0.5607  -2.3738  0.0468"
5,C1CCC=CC1,0,"16

C  0.3804  -1.1789  0.4308
C  -0.8683  -0.8681  -0.3727
C  -1.3923  0.4619  0.1849
C  -0.3886  1.4872  -0.2119
C  0.8784  1.1623  -0.2592
C  1.4237  -0.1808  0.0575
H  0.7620  -2.1964  0.2214
H  0.1269  -1.1444  1.5226
H  -1.6241  -1.6569  -0.3181
H  -0.5376  -0.6683  -1.4237
H  -2.4001  0.6637  -0.1953
H  -1.3862  0.3090  1.3006
H  -0.7179  2.4904  -0.4570
H  1.5887  1.9234  -0.5501
H  2.0016  -0.5538  -0.8112
H  2.1533  -0.0503  0.8813"
6,C1CCCCC1,0,"18

C  -0.6071  1.2814  -0.0960
C  -1.4641  0.0579  0.0658
C  -0.7546  -1.1150  -0.6062
C  0.5517  -1.2890  0.1399
C  1.4678  -0.0887  -0.0479
C  0.7650  1.1266  0.5042
H  -0.4425  1.4036  -1.2065
H  -1.1250  2.1344  0.3524
H  -2.4228  0.2568  -0.4500
H  -1.5867  -0.2199  1.1250
H  -0.6157  -0.9611  -1.6836
H  -1.3503  -2.0207  -0.4364
H  1.0515  -2.2055  -0.1672
H  0.2760  -1.2763  1.2346
H  2.3582  -0.2896  0.6001
H  1.7636  0.0662  -1.0901
H  0.7816  1.1114  1.5949
H  1.3533  2.0276  0.1668"
8,C1C=CC=CC=C1,0,"15

C  -1.4897  -0.0014  -0.4333
C  -0.8421  1.2318  0.0696
C  0.4402  1.5242  0.2349
C  1.5527  0.6181  -0.0681
C  1.5831  -0.7271  -0.0536
C  0.3838  -1.5230  0.3034
C  -0.8849  -1.1995  0.1362
H  -2.5786  0.0556  -0.2133
H  -1.3432  0.0154  -1.5577
H  -1.5391  2.0527  0.3582
H  0.6958  2.5208  0.6248
H  2.4808  1.1142  -0.3406
H  2.4852  -1.2195  -0.3024
H  0.6319  -2.4899  0.7516
H  -1.5759  -1.9724  0.4903"
9,C1CCCCCCCCCCCCC1,0,"42

C  1.0748  2.3604  -0.0699
C  1.8968  1.3889  0.7830
C  2.9935  0.7392  0.0069
C  2.9264  -0.7833  0.1091
C  1.8806  -1.3662  -0.7948
C  1.1998  -2.5882  -0.1655
C  -0.0909  -2.2139  0.4911
C  -1.2997  -2.8458  -0.1560
C  -2.4810  -1.9158  0.1493
C  -2.3875  -0.7155  -0.7651
C  -2.4350  0.5939  0.0232
C  -1.7701  1.6444  -0.8261
C  -1.3860  2.8681  -0.0757
C  -0.1204  2.7470  0.7170
H  1.7710  3.2323  -0.2483
H  0.8941  1.9134  -1.0420
H  1.1791  0.6605  1.2195
H  2.2650  1.9919  1.6533
H  3.9765  1.0435  0.4552
H  2.9512  0.9737  -1.0802
H  3.9295  -1.1817  -0.2047
H  2.8141  -1.1114  1.1709
H  2.2860  -1.7019  -1.7636
H  1.1019  -0.5687  -0.9776
H  1.9144  -2.9435  0.6246
H  1.0988  -3.4121  -0.8970
H  -0.2106  -1.1152  0.3968
H  -0.1267  -2.4923  1.5779
H  -1.4832  -3.8225  0.2988
H  -1.2141  -2.9125  -1.2491
H  -3.3940  -2.4970  0.0291
H  -2.3113  -1.5525  1.1970
H  -3.2512  -0.7925  -1.4710
H  -1.4774  -0.7448  -1.4079
H  -3.4973  0.8523  0.1607
H  -1.9437  0.4598  0.9970
H  -0.9690  1.1609  -1.3918
H  -2.5404  1.9538  -1.5926
H  -1.3350  3.7723  -0.6996
H  -2.2087  3.0707  0.6726
H  -0.2973  2.0892  1.6124
H  0.0770  3.7611  1.1607"
10,C1CCSC1,0,"13

C  -0.8054  -0.5650  0.2944
C  0.4770  -0.7137  -0.4823
C  1.4823  0.2285  0.1246
S  0.4159  1.6739  0.5092
C  -1.2066  0.9042  0.1165
H  -0.6804  -0.7357  1.3620
H  -1.5592  -1.2023  -0.1871
H  0.3044  -0.4673  -1.5398
H  0.8164  -1.7475  -0.4210
H  2.1951  0.5117  -0.6824
H  1.9833  -0.1559  1.0135
H  -1.9743  1.1958  0.8320
H  -1.4484  1.0731  -0.9395"
11,C1COCCO1,0,"14

C  1.3669  -0.1185  0.3881
C  0.6559  1.1689  0.5558
O  -0.6447  1.0781  0.9856
C  -1.3203  0.1138  0.2619
C  -0.6815  -1.2214  0.3944
O  0.6550  -1.2500  0.5556
H  2.2215  -0.1322  1.1295
H  1.8944  -0.1302  -0.6112
H  1.1838  1.8650  1.2703
H  0.6444  1.7362  -0.4132
H  -1.4899  0.4108  -0.8058
H  -2.3617  0.0713  0.6993
H  -0.9721  -1.8519  -0.4903
H  -1.1517  -1.7399  1.2814"
12,C1OCC=C1,0,"11

C  -1.1951  -0.0719  0.1847
O  -0.3885  -1.1649  0.4994
C  0.8315  -0.8882  -0.0692
C  0.9232  0.6065  -0.1333
C  -0.3042  1.0839  0.0211
H  -1.6953  -0.2802  -0.7716
H  -1.9328  0.0270  0.9948
H  0.8751  -1.3336  -1.0682
H  1.6270  -1.3027  0.5997
H  1.8085  1.2066  -0.2770
H  -0.5494  2.1175  0.0196"
13,CC12C3CC(CC13)C2(C)C,0,"26

C  -0.4873  2.1940  -0.1433
C  -0.5123  0.7282  -0.1218
C  -1.4485  -0.1263  -0.8464
C  -0.7985  -1.5117  -0.9726
C  0.1146  -1.4466  0.2394
C  -0.8934  -1.1019  1.3106
C  -1.6045  0.0486  0.5943
C  0.7521  -0.0968  0.0122
C  1.6313  0.3490  1.1280
C  1.5075  -0.0772  -1.2872
H  -0.7830  2.5713  0.8800
H  0.5030  2.6624  -0.3355
H  -1.2823  2.6218  -0.8199
H  -2.1696  0.1943  -1.5835
H  -0.2664  -1.6365  -1.9140
H  -1.5481  -2.3141  -0.7882
H  0.7495  -2.2695  0.4077
H  -1.6200  -1.8866  1.5100
H  -0.3465  -0.7286  2.1885
H  -2.4262  0.5619  1.0833
H  2.3110  1.1533  0.7335
H  2.3029  -0.4673  1.4500
H  1.1211  0.7584  1.9982
H  0.8274  0.0714  -2.1343
H  2.2529  0.7649  -1.2064
H  2.1133  -1.0166  -1.3825"
15,CC12CCC3C(CC3(C)C)C(=C)CCC1C2=O,0,"41

C  3.0621  2.3459  -0.5767
C  2.4164  1.1502  0.1293
C  1.1073  1.3227  0.7920
C  -0.0846  1.2244  -0.1244
C  -0.9549  0.1181  0.3468
C  -1.1849  -0.9425  -0.7401
C  -2.5442  -1.1264  -0.1489
C  -2.4465  0.3447  0.2962
C  -2.9456  1.2402  -0.7832
C  -3.0906  0.5171  1.6504
C  -0.2277  -2.0415  -0.6804
C  -0.6236  -3.2473  -0.2943
C  1.1858  -1.7747  -1.0617
C  2.0518  -1.3380  0.0740
C  2.8876  -0.1431  -0.2136
C  3.4551  0.4897  1.0526
O  4.1583  0.5035  2.0311
H  2.5220  2.6345  -1.4782
H  3.1977  3.1704  0.1587
H  4.1028  2.0470  -0.8711
H  0.9869  0.6572  1.6875
H  1.0791  2.3654  1.2275
H  -0.6951  2.1581  -0.1457
H  0.2556  1.0875  -1.1889
H  -0.6861  -0.3045  1.3306
H  -1.2006  -0.4732  -1.7440
H  -2.5489  -1.8037  0.7341
H  -3.3795  -1.3026  -0.8294
H  -3.8731  0.7602  -1.2138
H  -3.2322  2.2057  -0.3314
H  -2.1883  1.3493  -1.5573
H  -3.1939  1.6115  1.8740
H  -2.3990  0.0624  2.3961
H  -4.0812  0.0274  1.6658
H  -1.6415  -3.4612  -0.0157
H  0.0853  -4.0623  -0.2497
H  1.2056  -1.0039  -1.8831
H  1.5744  -2.7077  -1.5685
H  1.5169  -1.2001  1.0322
H  2.7684  -2.1918  0.2728
H  3.6031  -0.2685  -1.0515"
16,CC12CCC3C(CC3(C)C)C(=C)CCC1O2,0,"40

C  -3.4043  -2.3747  0.6283
C  -2.3842  -1.3543  0.0616
C  -1.0300  -1.5552  0.5990
C  0.1169  -1.2698  -0.3482
C  0.8855  -0.1019  0.2274
C  0.8170  1.1499  -0.5648
C  2.2991  1.3751  -0.2285
C  2.3875  -0.1437  -0.0591
C  2.7534  -0.8264  -1.3345
C  3.1787  -0.5790  1.1436
C  -0.0771  2.1262  0.0975
C  0.4157  3.3177  0.4088
C  -1.5128  1.7681  0.4084
C  -2.1531  1.0380  -0.7503
C  -2.8892  -0.1844  -0.4107
O  -2.4866  -1.3058  -1.3371
H  -2.8810  -3.3555  0.6759
H  -3.6046  -2.0572  1.6709
H  -4.2957  -2.4024  0.0041
H  -0.8591  -1.0508  1.5983
H  -0.8987  -2.6481  0.8780
H  -0.1801  -1.1562  -1.3887
H  0.8755  -2.1133  -0.3665
H  0.7148  0.0657  1.3038
H  0.6773  0.9806  -1.6331
H  2.8976  1.7799  -1.0460
H  2.4135  1.8579  0.7642
H  3.2796  -1.7945  -1.1524
H  3.5073  -0.1721  -1.8579
H  1.8845  -1.0002  -2.0001
H  2.6541  -0.3441  2.0914
H  4.2213  -0.1648  1.1219
H  3.2858  -1.6732  1.0926
H  1.4450  3.5548  0.1785
H  -0.2563  4.0222  0.8951
H  -2.0243  2.7531  0.6246
H  -1.5894  1.2147  1.3664
H  -1.3537  0.9135  -1.5403
H  -2.8219  1.8099  -1.2470
H  -4.0080  -0.0993  -0.5751"
17,CC12CCC3C(CCC4CC(=O)CCC34C)C1CC=C2,0,"48

C  -2.6051  -2.0046  -0.1343
C  -2.6835  -0.5414  -0.4623
C  -2.0430  -0.1932  -1.7675
C  -0.6842  0.4636  -1.5452
C  0.0511  -0.2009  -0.3689
C  -0.6640  0.0389  0.9213
C  -0.1340  1.0987  1.8035
C  1.1187  1.7734  1.3263
C  2.0238  0.6412  0.8738
C  3.4363  1.0510  0.8756
C  4.2762  -0.0364  0.3150
O  5.3379  -0.3858  0.7965
C  3.7885  -0.7254  -0.8923
C  2.3260  -1.0842  -0.8096
C  1.4827  0.1434  -0.4278
C  1.8053  1.1494  -1.5431
C  -2.0851  0.3441  0.5910
C  -3.0722  0.0665  1.7005
C  -4.3432  0.2014  0.8849
C  -4.1067  -0.1521  -0.3667
H  -2.2972  -2.5520  -1.0717
H  -1.8936  -2.2739  0.6362
H  -3.5865  -2.4488  0.1411
H  -1.8583  -1.1644  -2.3048
H  -2.6515  0.4716  -2.3839
H  -0.1144  0.2479  -2.4718
H  -0.8568  1.5333  -1.3629
H  -0.0697  -1.2924  -0.5989
H  -0.6776  -0.9104  1.5385
H  0.0909  0.7467  2.8557
H  -0.8862  1.9263  1.9717
H  0.8901  2.4754  0.5077
H  1.5469  2.3322  2.1828
H  1.9011  -0.1969  1.6173
H  3.6487  2.0404  0.4293
H  3.7537  1.1582  1.9563
H  4.3342  -1.6684  -1.0951
H  3.9764  -0.0753  -1.7828
H  2.0034  -1.3454  -1.8423
H  2.1493  -1.9284  -0.1438
H  2.8279  1.5597  -1.3717
H  1.8888  0.6143  -2.5338
H  1.1200  1.9910  -1.5599
H  -2.2356  1.3904  0.2824
H  -2.9916  -0.9308  2.1296
H  -3.0677  0.8953  2.4119
H  -5.3044  0.5364  1.2633
H  -4.8657  -0.1445  -1.1709"
18,CC12CCC3C(CCC4CC(O)CCC34C)C1CC=C2,0,"50

C  -2.9795  -0.9968  1.3704
C  -2.8019  0.3150  0.6535
C  -2.0210  1.3172  1.4213
C  -0.6494  1.5605  0.8177
C  0.0275  0.2433  0.4115
C  -0.7885  -0.4768  -0.5977
C  -0.2271  -0.5283  -1.9806
C  1.1692  -1.0534  -1.9049
C  2.0719  -0.3678  -0.9395
C  2.9550  -1.4831  -0.3780
C  3.8398  -1.0368  0.7291
O  4.6879  -0.0229  0.2961
C  2.9073  -0.5695  1.8225
C  2.2191  0.6580  1.3543
C  1.4497  0.5029  0.0573
C  1.4584  1.9374  -0.5182
C  -2.1223  0.1463  -0.6860
C  -3.1956  -0.6720  -1.3706
C  -4.3733  0.1879  -0.9626
C  -4.1340  0.7532  0.2066
H  -2.1018  -1.6384  1.3823
H  -3.2589  -0.7306  2.4310
H  -3.8751  -1.5346  0.9806
H  -2.5063  2.2913  1.5157
H  -1.8415  0.9448  2.4562
H  -0.0735  2.0842  1.5937
H  -0.7832  2.2399  -0.0194
H  0.0293  -0.3572  1.3633
H  -0.9339  -1.5534  -0.2828
H  -0.3597  0.3790  -2.5825
H  -0.8270  -1.3165  -2.5327
H  1.5707  -1.0312  -2.9630
H  1.0766  -2.1628  -1.7016
H  2.7985  0.2355  -1.5687
H  3.5228  -1.8835  -1.2319
H  2.2673  -2.2776  -0.0265
H  4.3899  -1.8975  1.1083
H  5.0254  -0.3086  -0.6018
H  2.2115  -1.4022  2.0427
H  3.5373  -0.3000  2.6872
H  2.9693  1.4789  1.3110
H  1.5273  0.9510  2.1956
H  0.7629  2.0767  -1.3342
H  2.4903  2.0992  -0.9497
H  1.3838  2.6847  0.3015
H  -2.1170  1.1311  -1.2079
H  -3.0604  -0.6674  -2.4579
H  -3.2858  -1.6976  -0.9630
H  -5.2692  0.3179  -1.5390
H  -4.7628  1.4306  0.7914"
19,CC12CCC(C=C1)C(C)(C)O2,0,"27

C  2.4182  0.7709  -1.0390
C  1.2238  0.1359  -0.4210
C  1.4657  0.0267  1.0831
C  0.2304  -0.5532  1.7261
C  -0.7802  -0.8580  0.6543
C  -0.1142  -1.8038  -0.3227
C  0.9722  -1.2530  -0.8998
C  -1.0643  0.4054  -0.1637
C  -2.0554  -0.0380  -1.2493
C  -1.7219  1.4711  0.6381
O  0.1016  0.8812  -0.7063
H  2.5038  1.7929  -0.6151
H  3.3723  0.2616  -0.8145
H  2.2789  0.9155  -2.1384
H  2.3301  -0.6723  1.1912
H  1.6871  1.0091  1.5155
H  -0.1646  0.1367  2.4815
H  0.5031  -1.5335  2.2001
H  -1.6826  -1.3253  1.0366
H  -0.4683  -2.7858  -0.5242
H  1.5793  -1.7704  -1.6229
H  -2.2749  0.7819  -1.9501
H  -1.6372  -0.9246  -1.7795
H  -2.9551  -0.3872  -0.6976
H  -1.3342  1.5937  1.6618
H  -2.8254  1.2826  0.6436
H  -1.5883  2.4397  0.1123"
20,CC12CCC(CC1)C(C)(C)O2,0,"29

C  -2.3556  -1.1066  0.8978
C  -1.1936  -0.3677  0.2498
C  -1.4595  1.1410  0.2219
C  -0.1801  1.7696  -0.3186
C  0.7483  0.6859  -0.7812
C  0.1419  -0.2459  -1.7804
C  -1.1416  -0.7845  -1.2176
C  1.1031  -0.1475  0.4523
C  1.8019  0.7607  1.4604
C  2.0950  -1.2427  0.1012
O  -0.0571  -0.6905  0.9387
H  -1.9878  -1.8610  1.6451
H  -2.9369  -1.6963  0.1572
H  -2.9773  -0.3824  1.4599
H  -2.2342  1.2917  -0.5525
H  -1.7549  1.5332  1.1918
H  0.3065  2.2535  0.5697
H  -0.3666  2.5580  -1.0456
H  1.6535  1.1685  -1.1851
H  0.8364  -1.1115  -1.8935
H  0.0270  0.1835  -2.7925
H  -1.9750  -0.2235  -1.7331
H  -1.2954  -1.8514  -1.3634
H  2.6916  0.2456  1.9147
H  1.1401  1.0069  2.3137
H  2.2222  1.6689  0.9649
H  2.9319  -1.2920  0.8559
H  1.6199  -2.2408  0.1322
H  2.5962  -1.0225  -0.8634"
21,CC12CCCC(C)(C)C1=CC(=O)O2,0,"29

C  -1.6971  -0.9658  -1.0326
C  -1.4366  -0.0036  0.1104
C  -1.3647  1.4224  -0.3644
C  -0.2455  1.5127  -1.3526
C  1.0623  1.1543  -0.7661
C  1.1219  -0.1140  0.0309
C  2.2538  0.0703  1.0528
C  1.4126  -1.3281  -0.8146
C  -0.1422  -0.3332  0.8004
C  -0.3675  -0.7489  2.0256
C  -1.8113  -0.7128  2.2227
O  -2.4124  -1.0553  3.3075
O  -2.4121  -0.2573  1.0694
H  -2.7213  -0.7177  -1.4069
H  -1.0063  -0.8940  -1.8638
H  -1.7183  -1.9885  -0.5763
H  -1.1402  2.0565  0.5118
H  -2.3047  1.6825  -0.8689
H  -0.1821  2.6097  -1.6307
H  -0.4928  1.0135  -2.3094
H  1.3733  2.0063  -0.0920
H  1.8655  1.0992  -1.5300
H  2.1452  1.1095  1.4615
H  3.2169  0.0220  0.4872
H  2.1915  -0.6712  1.8549
H  0.6738  -2.1399  -0.6861
H  2.4149  -1.7370  -0.5426
H  1.3828  -1.0216  -1.8871
H  0.3407  -1.0699  2.7887"
22,CC12CCCC(C)(C)C3C(CCC13)C2=C,0,"39

C  -2.4918  0.4646  -1.4231
C  -1.1742  0.4908  -0.6361
C  -0.7362  1.9141  -0.6017
C  0.7653  2.0657  -0.6457
C  1.3197  1.4578  0.5948
C  1.6168  0.0143  0.5365
C  1.9175  -0.4363  1.9777
C  2.9574  -0.1529  -0.1968
C  0.6533  -0.8898  -0.0340
C  -0.5314  -1.2812  0.8492
C  -1.1346  -2.3566  -0.0524
C  -0.9321  -1.7696  -1.4445
C  -0.1601  -0.4560  -1.2170
C  -1.3852  -0.0953  0.7297
C  -2.2146  0.4113  1.6367
H  -2.9905  1.4687  -1.3686
H  -2.2977  0.2942  -2.5051
H  -3.2083  -0.2536  -0.9886
H  -1.0582  2.3341  0.3960
H  -1.2492  2.5582  -1.3537
H  0.9688  3.1660  -0.6232
H  1.2342  1.6510  -1.5350
H  0.6719  1.6593  1.4893
H  2.2830  1.9971  0.8384
H  2.1545  -1.5064  2.0073
H  2.8768  0.0957  2.2351
H  1.0899  -0.1222  2.6154
H  3.4767  -1.0577  0.1764
H  2.7934  -0.1811  -1.2939
H  3.5679  0.7268  0.0768
H  1.1508  -1.8552  -0.3267
H  -0.2692  -1.6109  1.8287
H  -2.1847  -2.5522  0.1717
H  -0.4705  -3.2412  0.0564
H  -0.3443  -2.4587  -2.0742
H  -1.9125  -1.6095  -1.8814
H  0.3767  -0.1180  -2.0780
H  -2.8083  1.2954  1.4581
H  -2.3212  -0.0605  2.6055"
23,CC12OC1CC1CC2C1(C)C,0,"27

C  2.7237  -0.4104  0.8438
C  1.3827  0.2142  0.4811
O  1.2327  1.5031  0.8860
C  1.3223  1.2652  -0.5110
C  0.0701  1.3783  -1.3178
C  -0.7906  0.1445  -1.1774
C  0.1308  -1.0850  -1.1287
C  0.2656  -0.7515  0.3695
C  -1.0963  -0.1656  0.2699
C  -2.1467  -1.2780  0.3193
C  -1.4723  0.9541  1.1435
H  2.6756  -1.5193  0.8420
H  2.9999  -0.0417  1.8509
H  3.5250  -0.1214  0.1568
H  2.2128  1.7658  -0.9434
H  0.3615  1.4401  -2.3926
H  -0.5208  2.2915  -1.1137
H  -1.6085  0.0487  -1.8866
H  -0.4380  -2.0204  -1.2348
H  1.0569  -0.9815  -1.6897
H  0.3100  -1.6512  1.0169
H  -2.8420  -1.1132  1.1870
H  -2.7164  -1.3227  -0.6320
H  -1.6971  -2.2657  0.4785
H  -1.1531  0.7635  2.1949
H  -2.6016  0.9922  1.2006
H  -1.1862  1.9659  0.7870"
24,CC1C2CC(CC1=O)C2(C)C,0,"27

C  2.4624  -1.3046  -0.3661
C  1.1994  -0.5539  -0.6507
C  0.1076  -0.8195  0.3577
C  0.1884  0.1889  1.5032
C  -0.6069  1.1319  0.5859
C  0.4313  1.8721  -0.2174
C  1.5013  0.9181  -0.6344
O  2.5888  1.3518  -0.9503
C  -1.1250  -0.0972  -0.0979
C  -1.3713  -0.0281  -1.5537
C  -2.3851  -0.5841  0.6299
H  3.2797  -0.8200  -0.9706
H  2.3285  -2.3595  -0.6674
H  2.7663  -1.2356  0.6902
H  0.7940  -0.8626  -1.6397
H  -0.0346  -1.8541  0.6642
H  -0.3742  -0.1234  2.3962
H  1.1873  0.5313  1.7606
H  -1.3311  1.7665  1.1031
H  0.9324  2.5727  0.5149
H  0.0338  2.4716  -1.0304
H  -2.3990  0.3765  -1.7169
H  -1.4259  -1.0867  -1.9427
H  -0.6884  0.5839  -2.1386
H  -3.2289  -0.0142  0.1607
H  -2.2884  -0.3854  1.7096
H  -2.5424  -1.6365  0.3800"
27,CC1=C2CCC(C)=CC2OC1,0,"25

C  -2.7364  1.6341  -0.1717
C  -1.9465  0.3739  0.0770
C  -0.6918  0.1155  -0.2615
C  0.3041  0.9544  -0.9705
C  1.6141  0.2257  -1.1308
C  1.9240  -0.5055  0.1245
C  3.3052  -0.4381  0.6721
C  1.0086  -1.2148  0.7701
C  -0.3692  -1.2806  0.2215
O  -1.2873  -1.4114  1.2792
C  -2.4373  -0.8457  0.7568
H  -2.0676  2.4485  -0.4894
H  -3.2439  1.9616  0.7567
H  -3.4878  1.4909  -0.9646
H  -0.0903  1.2851  -1.9616
H  0.4902  1.8796  -0.3869
H  1.5688  -0.4624  -2.0095
H  2.3905  0.9951  -1.3122
H  3.9698  -0.8816  -0.1096
H  3.4179  -1.0154  1.5987
H  3.5779  0.6085  0.8922
H  1.3111  -1.7195  1.6784
H  -0.5150  -2.0327  -0.5480
H  -3.2041  -0.6336  1.5234
H  -2.8049  -1.5318  -0.0342"
28,CC1C2CCC(C)=CC2OC1=O,0,"26

C  3.1557  0.3561  0.5251
C  2.0716  -0.3458  -0.2342
C  0.7379  -0.3248  0.5267
C  -0.0966  -1.4161  -0.0259
C  -1.5487  -1.1693  -0.1035
C  -1.9839  0.2025  0.1716
C  -3.4650  0.4349  0.2713
C  -1.1909  1.2305  0.3356
C  0.2654  1.0562  0.2478
O  0.7553  1.3687  -1.0298
C  1.6827  0.4348  -1.4560
O  2.1064  0.2801  -2.6293
H  2.9895  0.4148  1.6044
H  3.2499  1.4039  0.1223
H  4.1200  -0.1349  0.2501
H  2.3078  -1.3933  -0.4801
H  0.9867  -0.4948  1.6056
H  0.0892  -2.3364  0.6036
H  0.2610  -1.7285  -1.0518
H  -2.1100  -1.8399  0.6120
H  -1.9756  -1.4512  -1.1114
H  -3.8276  0.0377  1.2220
H  -3.9960  -0.0472  -0.5922
H  -3.7047  1.5154  0.2030
H  -1.6017  2.2126  0.5363
H  0.7217  1.7341  1.0259"
30,CC1(C)C2CC1C(=C)C=C2,0,"24

C  -1.1842  1.0074  0.8839
C  -0.9136  -0.0536  -0.1227
C  -2.1157  -0.3397  -0.9845
C  -0.2658  -1.3239  0.4075
C  0.5010  -1.3759  -0.9229
C  0.3621  0.1466  -0.9199
C  1.4162  0.6791  -0.0276
C  2.1393  1.7119  -0.3892
C  1.5802  -0.0225  1.2556
C  0.7288  -1.0148  1.4439
H  -2.1016  1.5803  0.5810
H  -0.3843  1.7742  0.9714
H  -1.4076  0.5135  1.8611
H  -2.2614  0.5370  -1.6483
H  -1.9812  -1.2822  -1.5281
H  -3.0024  -0.4020  -0.3112
H  -0.9244  -2.1676  0.5778
H  -0.0307  -1.8903  -1.7174
H  1.5741  -1.6608  -0.7860
H  0.2529  0.6102  -1.8960
H  2.0228  2.2273  -1.3254
H  2.8977  2.0736  0.2842
H  2.3384  0.2640  1.9704
H  0.7593  -1.5919  2.3425"
31,CC1(C)C2CC1C(=C)CC2,0,"26

C  2.3395  0.8138  0.0864
C  1.0312  0.1292  -0.1249
C  1.0380  -0.7796  -1.2962
C  0.4879  -0.5696  1.1147
C  -0.0894  0.7776  1.5173
C  -0.1240  1.0833  0.0096
C  -1.3801  0.4772  -0.4774
C  -2.0879  1.0866  -1.3907
C  -1.7880  -0.8188  0.1031
C  -0.6383  -1.4946  0.8129
H  2.6613  1.2317  -0.8978
H  2.2680  1.6943  0.7670
H  3.1413  0.1119  0.4277
H  1.8840  -0.5251  -1.9739
H  1.2727  -1.8163  -0.9195
H  0.0746  -0.8672  -1.8272
H  1.2670  -0.9603  1.7618
H  0.6622  1.3687  2.0725
H  -1.0921  0.7067  1.9584
H  0.0589  2.1242  -0.2357
H  -1.7957  2.0326  -1.8184
H  -3.0041  0.6383  -1.7418
H  -2.1601  -1.4844  -0.7311
H  -2.6861  -0.7056  0.7690
H  -0.3011  -2.4059  0.2367
H  -1.0397  -1.8487  1.7976"
32,CC1(C)C2CC1C(=C)C(=O)C2,0,"25

C  -2.1597  0.4031  0.9089
C  -0.9261  0.1719  0.0549
C  -1.0316  0.7595  -1.2996
C  -0.4735  -1.2573  0.1583
C  0.2645  -0.8519  1.4431
C  0.3067  0.5500  0.8613
C  1.4480  0.5881  -0.0830
C  2.1772  1.6579  -0.2386
C  1.6857  -0.6640  -0.8193
O  2.7825  -0.8680  -1.3904
C  0.5666  -1.6415  -0.8377
H  -2.1793  -0.3298  1.7387
H  -3.0917  0.2586  0.3112
H  -2.0954  1.4430  1.3011
H  -2.1252  0.7899  -1.5747
H  -0.4836  0.2522  -2.0937
H  -0.7184  1.8421  -1.3431
H  -1.2394  -1.9862  0.4004
H  1.2776  -1.2756  1.5169
H  -0.3387  -0.9730  2.3498
H  0.2014  1.3713  1.5546
H  1.9426  2.5365  0.3350
H  3.0080  1.6792  -0.9288
H  1.0159  -2.6154  -0.4818
H  0.1856  -1.8405  -1.8433"
33,CC1(C)C2CC1C(=C)C(O)C2,0,"27

C  -2.5170  0.5867  0.3645
C  -1.1890  0.0091  -0.0771
C  -1.2970  -0.8466  -1.2846
C  -0.4676  -0.5760  1.1125
C  -0.0453  0.8659  1.4327
C  -0.1429  1.0884  -0.0888
C  1.1604  0.6402  -0.6204
C  1.7752  1.4024  -1.5005
C  1.7111  -0.6461  -0.1362
O  2.9170  -0.4317  0.5299
C  0.7435  -1.3744  0.7632
H  -2.8365  0.1282  1.3442
H  -2.4783  1.6753  0.5401
H  -3.3121  0.3680  -0.3738
H  -2.3553  -0.9440  -1.6236
H  -0.9700  -1.9079  -1.0840
H  -0.7222  -0.4946  -2.1575
H  -1.0822  -1.0400  1.8778
H  -0.8084  1.4298  1.9855
H  0.9741  0.8727  1.8206
H  -0.4655  2.0985  -0.3349
H  2.7328  1.0988  -1.9078
H  1.3862  2.3446  -1.8645
H  1.9776  -1.2689  -1.0370
H  3.6047  -1.0996  0.2925
H  0.4454  -2.3523  0.3161
H  1.2612  -1.6265  1.7112"
37,CC1(C)C2CC1C(=O)CC2,0,"24

C  -0.8813  -1.5496  0.2490
C  -0.8538  -0.0866  0.0067
C  -2.2245  0.5357  -0.1178
C  0.0629  0.4246  -1.0594
C  0.2709  1.6652  -0.1795
C  -0.0206  0.7272  1.0014
C  1.1646  -0.0697  1.3281
O  1.5271  -0.2332  2.4629
C  1.9291  -0.6876  0.1999
C  1.3762  -0.2842  -1.1351
H  -0.5602  -1.7442  1.3132
H  -0.3278  -2.1641  -0.4684
H  -1.9450  -1.9079  0.2185
H  -2.9484  -0.1023  0.4451
H  -2.5398  0.5506  -1.1648
H  -2.2770  1.5402  0.3733
H  -0.3538  0.6221  -2.0424
H  1.3036  2.0270  -0.2291
H  -0.5333  2.4111  -0.2661
H  -0.5866  1.1707  1.8149
H  1.9530  -1.8056  0.3344
H  2.9904  -0.3614  0.3413
H  2.1146  0.4508  -1.5728
H  1.3597  -1.1286  -1.8533"
38,CC1=CC2C(CC1)C2(C)C,0,"26

C  2.9683  0.7895  -1.0594
C  1.6632  0.4238  -0.3578
C  0.7620  1.3387  -0.0993
C  -0.4960  1.0664  0.5619
C  -0.5781  -0.1834  1.2932
C  0.4487  -1.2093  1.0812
C  1.4388  -0.9815  0.0182
C  -1.5074  0.0766  0.1446
C  -2.9454  0.2772  0.5725
C  -1.3223  -0.5600  -1.1862
H  3.6837  1.0934  -0.2675
H  2.7873  1.6091  -1.7702
H  3.3338  -0.1055  -1.5565
H  1.0271  2.3664  -0.4273
H  -0.9282  1.9743  1.0858
H  -0.9848  -0.1546  2.3437
H  1.0093  -1.4191  2.0408
H  -0.0711  -2.1906  0.8693
H  1.1580  -1.5220  -0.9356
H  2.4397  -1.4291  0.2651
H  -2.9945  1.0914  1.3235
H  -3.2490  -0.6534  1.1141
H  -3.6212  0.4124  -0.2729
H  -2.2630  -0.3906  -1.7847
H  -0.5343  -0.0708  -1.7987
H  -1.2245  -1.6491  -1.1141"
39,CC1(C)C2CCC1C(=C)C2,0,"26

C  -2.1670  0.1615  0.2415
C  -0.8223  -0.3611  -0.0846
C  -0.8452  -1.7793  -0.5404
C  -0.1355  0.5563  -1.1083
C  -0.1591  1.8475  -0.3465
C  0.1676  1.3990  1.0759
C  0.2024  -0.1203  1.0300
C  1.4485  -0.4923  0.3234
C  2.5132  -1.1296  0.7665
C  1.2721  0.0144  -1.0642
H  -2.5284  0.8245  -0.5871
H  -2.9026  -0.6911  0.2578
H  -2.2235  0.6394  1.2292
H  -1.5245  -2.3470  0.1051
H  0.1321  -2.2689  -0.5511
H  -1.2770  -1.8041  -1.5656
H  -0.6055  0.5575  -2.0686
H  -1.1454  2.3241  -0.4086
H  0.6554  2.4847  -0.7454
H  -0.5741  1.7702  1.7960
H  1.1880  1.7250  1.3749
H  -0.0067  -0.6193  1.9462
H  3.3379  -1.3138  0.0958
H  2.5847  -1.4797  1.8030
H  1.9569  0.8918  -1.1898
H  1.4579  -0.7895  -1.7853"
42,CC1=CC2=C(C=C1)C=C(C)C=C2,0,"24

C  -3.9638  -0.2599  0.0799
C  -2.4711  -0.3151  -0.0966
C  -1.6484  0.5374  0.6042
C  -0.2758  0.4896  0.4445
C  0.2394  -0.4386  -0.4382
C  -0.5682  -1.3115  -1.1587
C  -1.9171  -1.2312  -0.9717
C  1.6225  -0.5157  -0.6253
C  2.4796  0.3203  0.0576
C  3.9526  0.2068  -0.1701
C  1.9295  1.2305  0.9271
C  0.5710  1.3427  1.1438
H  -4.4691  -0.4781  -0.9019
H  -4.2450  -0.9712  0.8649
H  -4.2560  0.7835  0.3689
H  -2.0366  1.2696  1.2989
H  -0.1276  -2.0336  -1.8489
H  -2.5908  -1.8859  -1.5064
H  1.9973  -1.2347  -1.3071
H  4.3673  -0.7173  0.2551
H  4.4829  1.1166  0.1842
H  4.1795  0.1595  -1.2757
H  2.6130  1.8779  1.4542
H  0.1348  2.0582  1.8275"
43,CC1=CC2=C(C=C1)C(C)(C)CC=C2,0,"29

C  4.1348  -0.0739  0.2420
C  2.6586  -0.1210  0.1760
C  1.9600  0.8431  -0.5126
C  0.5692  0.8483  -0.6077
C  -0.1516  -0.1465  0.0076
C  0.5357  -1.1364  0.7126
C  1.9074  -1.0986  0.7778
C  -1.6356  -0.2439  -0.0253
C  -2.0905  -0.2392  1.4399
C  -2.0149  -1.6212  -0.5838
C  -2.3205  0.8267  -0.7841
C  -1.4564  1.8405  -1.4026
C  -0.1381  1.8854  -1.3455
H  4.4958  0.9560  0.1102
H  4.4587  -0.4021  1.2478
H  4.5870  -0.6772  -0.5705
H  2.4954  1.6590  -1.0209
H  -0.0421  -1.9253  1.2002
H  2.4415  -1.8704  1.3273
H  -1.2819  -0.5875  2.1137
H  -2.9738  -0.8668  1.5968
H  -2.2921  0.8435  1.6667
H  -1.2819  -1.8607  -1.3812
H  -2.0012  -2.3428  0.2471
H  -3.0230  -1.5806  -1.0024
H  -3.0541  1.3751  -0.1176
H  -2.9826  0.4191  -1.5932
H  -1.9642  2.6422  -1.9704
H  0.4605  2.6549  -1.8188"
44,CC1=CC2C(CC1)=C(C)CCCC2(C)C,0,"39

C  3.9380  -0.3449  0.7011
C  2.5150  0.0108  0.4022
C  1.4956  -0.5314  1.0120
C  0.0734  -0.2262  0.7657
C  -0.1037  1.0370  -0.0079
C  1.0600  1.8866  -0.3998
C  2.2810  1.0250  -0.6391
C  -1.2910  1.4878  -0.4013
C  -1.2119  2.7679  -1.1574
C  -2.6568  0.9291  -0.2147
C  -2.7693  -0.1341  0.8035
C  -2.0444  -1.3891  0.6079
C  -0.6632  -1.3802  0.1352
C  0.0287  -2.6365  0.7053
C  -0.4495  -1.4721  -1.3440
H  4.0276  -1.1861  1.3937
H  4.4032  0.5561  1.1637
H  4.4238  -0.5127  -0.2804
H  1.7181  -1.2844  1.7791
H  -0.3826  -0.1211  1.7980
H  0.8851  2.3962  -1.3930
H  1.2808  2.6704  0.3470
H  3.1570  1.6749  -0.7945
H  2.0996  0.4814  -1.6046
H  -0.9579  2.6396  -2.2166
H  -2.2524  3.2099  -1.1615
H  -0.6083  3.5396  -0.6292
H  -3.1038  0.6062  -1.1839
H  -3.3037  1.7792  0.1007
H  -2.4483  0.2911  1.8043
H  -3.8492  -0.3531  0.9515
H  -2.0777  -1.9507  1.5890
H  -2.6542  -2.0483  -0.0806
H  -0.6458  -3.4896  0.4981
H  0.0645  -2.5197  1.8120
H  1.0133  -2.7764  0.2489
H  -0.8366  -2.4631  -1.6695
H  0.6560  -1.5283  -1.5033
H  -0.8106  -0.6406  -1.9379"
45,CC1(C)C2CCC1(C)C(=O)C2,0,"27

C  1.6815  -0.4329  1.0125
C  0.7373  0.0157  -0.0496
C  1.3783  -0.0367  -1.3821
C  0.1849  1.4112  0.2894
C  -0.8091  1.5768  -0.8356
C  -1.4209  0.1875  -0.9186
C  -0.6085  -0.6882  0.0119
C  -0.5869  -2.1106  -0.3113
C  -1.0149  -0.3346  1.3942
O  -1.5729  -1.0197  2.2292
C  -0.5723  1.0988  1.5409
H  2.4420  0.3893  1.1543
H  2.1843  -1.3556  0.7064
H  1.2041  -0.5541  2.0014
H  2.0622  0.8572  -1.4721
H  2.0408  -0.9145  -1.4322
H  0.6685  0.0081  -2.2304
H  0.9408  2.1655  0.3565
H  -1.5630  2.3374  -0.5667
H  -0.2679  1.8171  -1.7811
H  -1.4146  -0.2203  -1.9412
H  -2.4403  0.2525  -0.4894
H  -0.2876  -2.7074  0.5524
H  -1.5851  -2.4163  -0.7106
H  0.1344  -2.2908  -1.1404
H  -1.5004  1.7009  1.5437
H  -0.0145  1.2636  2.4686"
46,CC1(C)C2CCC1(C)C(O)C2,0,"29

C  -1.9037  0.4946  0.8448
C  -0.6896  0.5264  -0.0154
C  -0.4242  1.9284  -0.4370
C  -0.8138  -0.4167  -1.2254
C  -0.8908  -1.7486  -0.5010
C  -0.0127  -1.5827  0.7368
C  0.5084  -0.1661  0.5937
C  1.0467  0.4300  1.8113
C  1.4551  -0.2050  -0.5931
O  2.3166  0.8473  -0.6482
C  0.5470  -0.3042  -1.8236
H  -2.8172  0.5048  0.1879
H  -1.9551  1.4738  1.4037
H  -1.9415  -0.2880  1.5944
H  -0.0401  2.5046  0.4149
H  -1.3984  2.3868  -0.7145
H  0.2612  2.0555  -1.2722
H  -1.6494  -0.1932  -1.8577
H  -1.9073  -2.0523  -0.2541
H  -0.3722  -2.4845  -1.1715
H  0.8700  -2.2513  0.6956
H  -0.5406  -1.7688  1.6661
H  0.9822  1.5101  1.8710
H  0.5108  -0.0012  2.7012
H  2.1315  0.1628  1.9083
H  2.0245  -1.1608  -0.5234
H  3.2589  0.5549  -0.4861
H  0.7491  -1.2643  -2.3800
H  0.6950  0.5075  -2.5266"
47,CC1(C)C2CCC(C2)C1=C,0,"26

C  -1.3463  -0.9705  -0.9409
C  -0.7541  -0.2099  0.2120
C  -1.7665  -0.0613  1.2934
C  0.4773  -0.8775  0.7757
C  1.3164  -1.3377  -0.3795
C  1.8269  -0.0348  -1.0111
C  1.2114  1.0551  -0.1501
C  1.2785  0.3568  1.2211
C  -0.2708  1.0964  -0.3163
C  -1.0251  2.0476  -0.8114
H  -1.2860  -2.0560  -0.8470
H  -0.9072  -0.6538  -1.9001
H  -2.4343  -0.6888  -0.9804
H  -2.1243  -1.0639  1.5726
H  -2.6567  0.5227  0.9885
H  -1.2806  0.3758  2.1984
H  0.3075  -1.5867  1.5589
H  2.1567  -1.9432  0.0248
H  0.7486  -1.9409  -1.1128
H  1.4929  0.0413  -2.0529
H  2.9041  -0.0076  -0.8554
H  1.7092  2.0012  -0.1777
H  2.3256  0.1272  1.4014
H  0.7719  0.9229  1.9964
H  -0.5786  2.9658  -1.1721
H  -2.0964  1.9198  -0.8619"
48,CC1(C)C2CCC(C2)C1(C)O,0,"29

C  -1.5070  1.4297  -0.8330
C  -0.5072  0.6478  -0.0069
C  -0.7190  1.0106  1.4423
C  0.8875  1.0774  -0.4768
C  1.9299  0.6766  0.5197
C  1.7736  -0.8526  0.5234
C  0.8417  -1.1794  -0.6120
C  1.1308  0.0059  -1.5539
C  -0.5839  -0.8355  -0.2571
C  -1.1447  -1.6251  0.8638
O  -1.3377  -1.0065  -1.4333
H  -2.0681  2.1757  -0.1969
H  -1.0234  2.0361  -1.6212
H  -2.3000  0.7719  -1.2543
H  -1.8244  1.2073  1.5587
H  -0.4503  0.2268  2.1469
H  -0.2161  1.9370  1.7417
H  0.9335  2.0797  -0.8506
H  2.9233  0.8700  0.0571
H  1.8049  1.1076  1.5111
H  1.4005  -1.1620  1.5111
H  2.7473  -1.3557  0.3761
H  0.9870  -2.1353  -1.0798
H  2.1604  -0.0029  -1.9018
H  0.3618  0.0415  -2.3375
H  -0.3986  -2.1227  1.5121
H  -1.7447  -2.4715  0.4141
H  -1.8829  -1.0645  1.4821
H  -2.1742  -1.4880  -1.2453"
49,CC1CC2C(C)(C)C3CC2(C1)CC(O)C3=C,0,"40

C  3.3859  -0.5700  0.5002
C  2.6362  0.1970  -0.5744
C  1.7686  1.2138  0.1098
C  0.4760  0.5057  0.3326
C  -0.7450  1.3337  0.1118
C  -0.5066  2.5095  -0.8008
C  -1.2294  1.8645  1.4232
C  -1.6864  0.3668  -0.5531
C  -0.7470  -0.2663  -1.5808
C  0.4090  -0.6464  -0.6443
C  1.7151  -0.7189  -1.3565
C  -0.0017  -1.9276  0.0274
C  -1.5060  -2.0934  0.0674
O  -1.7778  -2.9600  1.1353
C  -2.1108  -0.7494  0.3333
C  -2.9700  -0.6270  1.3134
H  2.6179  -0.8286  1.2833
H  3.8930  -1.4656  0.1139
H  4.0843  0.1495  0.9694
H  3.3216  0.7507  -1.2519
H  2.1995  1.4424  1.1293
H  1.7035  2.1716  -0.4061
H  0.3943  0.0574  1.3504
H  0.0104  3.2901  -0.1984
H  0.1100  2.2929  -1.6710
H  -1.4618  2.9285  -1.1602
H  -1.1873  1.1332  2.2527
H  -0.4954  2.6723  1.7185
H  -2.2020  2.3920  1.3466
H  -2.5452  0.8614  -1.0409
H  -0.4279  0.4482  -2.3508
H  -1.1817  -1.1300  -2.0784
H  2.0863  -1.7654  -1.3057
H  1.6483  -0.4246  -2.4236
H  0.4267  -2.0236  1.0434
H  0.3814  -2.7876  -0.5905
H  -1.9024  -2.5728  -0.8321
H  -1.9341  -3.8836  0.8279
H  -3.2343  -1.4709  1.9165
H  -3.4150  0.3306  1.5134"
50,CC1CC2CC(C)C3CC(C)(C)C3C(C1)O2,0,"42

C  3.7466  -1.1023  0.7676
C  2.4707  -0.4521  0.2928
C  2.7202  0.6189  -0.7491
C  1.3930  1.1421  -1.1966
C  0.8201  2.0052  -0.1028
C  -0.6686  1.7750  -0.0731
C  -1.2709  3.0153  0.6052
C  -0.9719  0.6166  0.7791
C  -2.4539  0.2172  0.7974
C  -2.0705  -1.0466  0.0642
C  -2.5504  -1.0004  -1.3466
C  -2.5510  -2.3240  0.7358
C  -0.6382  -0.7245  0.3211
C  0.3065  -0.8740  -0.8184
C  1.6332  -1.5168  -0.3777
O  0.4964  0.2123  -1.6073
H  3.5114  -1.6026  1.7483
H  4.5826  -0.4036  0.8577
H  4.0123  -1.9082  0.0506
H  1.8958  -0.0885  1.1593
H  3.2176  0.0998  -1.6077
H  3.3103  1.4588  -0.3556
H  1.5983  1.8272  -2.0724
H  1.2904  1.8391  0.8821
H  0.9683  3.0987  -0.3211
H  -1.0419  1.7563  -1.0915
H  -0.7039  3.1971  1.5473
H  -2.3165  2.8528  0.8805
H  -1.1262  3.9182  -0.0153
H  -0.6884  0.8445  1.8508
H  -3.0783  0.9177  0.2189
H  -2.8619  -0.0242  1.7771
H  -2.1076  -1.7715  -2.0084
H  -3.6522  -1.2514  -1.3169
H  -2.5057  0.0015  -1.8170
H  -2.5640  -2.2240  1.8428
H  -1.7479  -3.0895  0.5263
H  -3.4745  -2.7081  0.3046
H  -0.2673  -1.3601  1.1833
H  -0.1392  -1.6750  -1.4865
H  2.1420  -1.9950  -1.2235
H  1.3352  -2.2721  0.3946"
51,CC1(C)C2CCC(C)(C2)C1=O,0,"27

C  2.1610  -0.8572  -0.7359
C  1.1383  -0.2125  0.1496
C  1.7218  -0.0275  1.5179
C  0.5619  1.0501  -0.4301
C  -0.3171  1.7009  0.5934
C  -1.5756  0.8229  0.6789
C  -1.2300  -0.3219  -0.2365
C  -2.3562  -1.1333  -0.6991
C  -0.5083  0.4430  -1.3574
C  -0.0752  -1.0980  0.3146
O  -0.0371  -2.1968  0.8023
H  2.3730  -1.8687  -0.3327
H  1.8674  -0.8729  -1.8102
H  3.0984  -0.2739  -0.6437
H  0.9673  0.1133  2.3100
H  2.2544  -0.9788  1.7705
H  2.5039  0.7552  1.5029
H  1.2533  1.6912  -0.9453
H  -0.5789  2.7144  0.2049
H  0.1377  1.8273  1.5784
H  -2.4060  1.3889  0.2106
H  -1.7814  0.5125  1.7091
H  -2.5378  -1.1546  -1.7879
H  -2.1736  -2.2063  -0.4052
H  -3.2872  -0.8571  -0.1228
H  -0.0735  -0.2275  -2.0971
H  -1.1005  1.2673  -1.7389"
52,CC1(C)C2CCC(C)(C2)C1O,0,"29

C  -2.0567  -1.0020  -0.6518
C  -1.1790  -0.0264  0.1164
C  -2.0111  0.6428  1.1416
C  -0.5467  0.8901  -0.8872
C  0.3763  1.9043  -0.2482
C  1.5919  1.1175  0.2436
C  1.2088  -0.3067  -0.0937
C  2.3316  -1.2529  -0.1677
C  0.5189  -0.0705  -1.4516
C  0.0273  -0.7622  0.7192
O  0.1483  -0.5142  2.0666
H  -3.1367  -0.9081  -0.3358
H  -1.7646  -2.0485  -0.4966
H  -2.0631  -0.7919  -1.7408
H  -2.1091  -0.0673  2.0155
H  -3.0466  0.7786  0.7714
H  -1.6272  1.5735  1.5512
H  -1.1995  1.2844  -1.6485
H  -0.0697  2.4571  0.5742
H  0.6514  2.6346  -1.0346
H  2.4293  1.3909  -0.4227
H  1.7936  1.2821  1.3031
H  2.4987  -1.6827  -1.1766
H  3.2619  -0.7384  0.1839
H  2.1830  -2.0879  0.5779
H  1.1932  0.4272  -2.1429
H  0.0750  -1.0069  -1.7930
H  -0.1362  -1.8286  0.5666
H  0.6571  -1.2881  2.4604"
53,CC1(C)C2CCC(=C)C3CCC(C)(O)C3C12,0,"40

C  2.3557  -1.1040  1.3029
C  2.0815  -0.2104  0.0984
C  3.2460  -0.1547  -0.8703
C  1.3603  1.0273  0.3272
C  1.3657  2.2227  -0.5458
C  -0.0266  2.5895  -0.9638
C  -1.0969  1.9187  -0.1929
C  -1.7018  2.6554  0.7137
C  -1.5397  0.5516  -0.3363
C  -2.7283  0.1015  0.4229
C  -2.6739  -1.4121  0.1527
C  -1.2268  -1.7200  -0.2070
C  -0.8295  -2.9393  0.5858
O  -1.0860  -1.9899  -1.5582
C  -0.5207  -0.4817  0.1897
C  0.7495  -0.1624  -0.4753
H  2.7586  -2.0685  0.9053
H  1.4709  -1.2434  1.9358
H  3.1996  -0.6034  1.8479
H  4.0739  -0.8309  -0.5846
H  2.9082  -0.3547  -1.9217
H  3.6676  0.8784  -0.8706
H  0.9760  1.2020  1.3477
H  2.0483  2.0784  -1.4287
H  1.8343  3.0646  0.0272
H  -0.0984  2.3414  -2.0643
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58,CC1(C)CC2C1CCC1(C)CCCC2(O)C1,0,"42

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59,CC1CCC2=C1CC(CCC2C)=C(C)C,0,"39

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63,CC1(C)CC2C(C1)C1(C)CCCC2(C)C1O,0,"42

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H  2.4379  1.0038  2.0673"
69,CC1CCC2CC3=C(C)CCC13C2(C)C,0,"39

C  -1.0207  2.4329  0.8553
C  -0.6722  1.3745  -0.1810
C  -1.9173  1.0455  -0.9187
C  -2.0675  -0.3302  -1.4154
C  -1.0984  -1.3364  -0.8836
C  0.2222  -1.1406  -1.6175
C  1.0145  -0.2623  -0.7199
C  2.2132  0.2613  -0.5033
C  3.3964  0.0200  -1.3641
C  2.2088  1.1163  0.7132
C  1.0202  0.5129  1.4589
C  0.0741  0.2191  0.3719
C  -0.7417  -1.0318  0.5478
C  -1.8699  -0.9569  1.4845
C  0.2166  -2.1374  0.9992
H  -0.3091  3.2836  0.8479
H  -2.0255  2.9004  0.6315
H  -1.0781  2.0598  1.8710
H  0.0146  1.9086  -0.9054
H  -2.8211  1.2871  -0.2820
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H  2.0318  2.1742  0.4776
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H  1.3954  -0.4497  1.8783
H  0.6808  1.1188  2.2842
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H  -2.6488  -1.7077  1.1591
H  -1.5272  -1.3574  2.4838
H  -0.2655  -3.1112  0.7057
H  0.2757  -2.1640  2.1044
H  1.1800  -2.0928  0.4973"
70,CC1CCC2C(C3=C(C)CCC13)C2(C)C,0,"39

C  -2.6204  -2.2156  0.0506
C  -1.3547  -1.4489  -0.1858
C  -0.1159  -2.2111  0.2287
C  0.9353  -2.0169  -0.7739
C  1.2971  -0.7128  -1.2752
C  0.8011  0.5431  -0.9204
C  -0.3702  0.7362  -0.0784
C  -0.8491  1.9456  0.2218
C  -0.2397  3.2384  -0.2704
C  -2.0271  1.8957  1.0778
C  -2.6247  0.5402  0.7078
C  -1.3089  -0.2084  0.6364
C  2.1424  0.1702  -0.3258
C  2.2182  -0.2688  1.1149
C  3.4004  0.8169  -0.8646
H  -2.9512  -2.0755  1.1083
H  -2.5314  -3.2896  -0.1866
H  -3.4041  -1.7448  -0.6086
H  -1.3010  -1.2057  -1.2716
H  0.1630  -2.0126  1.2864
H  -0.4251  -3.2989  0.2320
H  1.8735  -2.5161  -0.3696
H  0.6736  -2.7172  -1.6340
H  1.8401  -0.8025  -2.2795
H  0.9178  1.3753  -1.6892
H  -0.2563  3.2638  -1.3946
H  -0.7874  4.1085  0.0703
H  0.8191  3.3072  0.0190
H  -2.7924  2.6508  0.8086
H  -1.7912  1.9051  2.1572
H  -3.2585  0.1315  1.5117
H  -3.0687  0.5400  -0.2846
H  -1.0015  -0.4127  1.6609
H  2.4679  -1.3663  1.2036
H  3.0978  0.2329  1.5998
H  1.3518  0.0238  1.7171
H  3.1344  1.8869  -1.0780
H  4.2008  0.8296  -0.1194
H  3.7452  0.3830  -1.8027"
71,CC1=C(C)C2CCC1C2,0,"23

C  -1.5091  1.8106  0.3010
C  -0.5270  0.7804  -0.0497
C  -0.7634  -0.5299  -0.0509
C  -2.0079  -1.2577  0.2817
C  0.5043  -1.2061  -0.4656
C  1.4724  -0.9991  0.6642
C  1.7670  0.5043  0.6414
C  0.8931  1.0025  -0.4645
C  1.0237  -0.1592  -1.4656
H  -1.1658  2.8339  0.0798
H  -2.4772  1.6920  -0.2605
H  -1.8027  1.7953  1.3767
H  -1.9791  -1.6199  1.3268
H  -2.9101  -0.6221  0.1279
H  -2.1658  -2.1549  -0.3624
H  0.4071  -2.1872  -0.8596
H  0.9989  -1.2723  1.6425
H  2.3629  -1.6044  0.5132
H  2.8356  0.5912  0.3153
H  1.5669  0.9805  1.6019
H  1.1098  1.9579  -0.8748
H  0.3109  -0.0007  -2.2701
H  2.0555  -0.3350  -1.7489"
72,CC1CCC2C(C)(C)C3CC12CC=C3C,0,"39

C  -2.5764  -1.2025  1.7085
C  -2.2253  -0.8264  0.2981
C  -2.8262  0.5090  -0.1092
C  -1.6381  1.4218  -0.4661
C  -0.6079  0.8117  0.3385
C  0.7977  1.0237  0.2019
C  1.2786  1.9470  1.3387
C  1.3266  1.6039  -1.0600
C  1.4124  -0.3445  0.5332
C  0.2051  -1.2166  0.9575
C  -0.8002  -0.6780  0.0176
C  -0.4792  -1.0384  -1.3761
C  0.9773  -1.2587  -1.6426
C  1.8903  -0.9305  -0.7369
C  3.3459  -1.1347  -0.9659
H  -2.5721  -2.3122  1.7730
H  -3.6237  -0.8729  1.8869
H  -1.9554  -0.7271  2.4707
H  -2.6727  -1.5835  -0.3789
H  -3.5340  0.4282  -0.9373
H  -3.2628  0.9485  0.8148
H  -1.8464  2.4693  -0.0987
H  -1.4941  1.4969  -1.5372
H  -0.9083  0.8868  1.4283
H  2.2599  2.3915  1.0992
H  1.4076  1.3537  2.2595
H  0.5374  2.7278  1.5319
H  2.3761  1.3475  -1.2041
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H  2.1585  -0.3013  1.3208
H  0.0235  -0.9347  2.0148
H  0.4477  -2.2747  0.8286
H  -0.9538  -2.0480  -1.5687
H  -0.9334  -0.3788  -2.1452
H  1.3224  -1.6909  -2.5790
H  3.9603  -0.3245  -0.5272
H  3.6032  -2.1323  -0.5115
H  3.5427  -1.2660  -2.0646"
73,CC1CCC2C(C)(C)C3CC12CCC3(C)O,0,"42

C  -2.9512  0.7149  1.5861
C  -2.3578  0.7584  0.2325
C  -2.8546  -0.3831  -0.6720
C  -1.6795  -1.3721  -0.7697
C  -0.7821  -0.8977  0.2513
C  0.6531  -1.0979  0.2535
C  1.2729  -1.6526  -0.9759
C  0.9547  -2.1575  1.3410
C  1.2100  0.1782  0.7734
C  -0.0239  1.0079  1.2291
C  -0.9130  0.6324  0.1194
C  -0.4413  1.1394  -1.2014
C  0.9633  1.6070  -1.2739
C  1.8784  1.0877  -0.2019
C  3.1997  0.5964  -0.7184
O  2.2189  2.2310  0.5799
H  -2.3122  0.2762  2.3673
H  -3.8850  0.1158  1.5558
H  -3.2749  1.7503  1.8963
H  -2.6939  1.7016  -0.2816
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H  2.3385  -1.9336  -0.7494
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H  0.3288  -3.0371  1.0382
H  2.0117  -2.4898  1.2418
H  0.7110  -1.7632  2.3262
H  1.9034  0.0482  1.6397
H  0.2457  2.0842  1.2801
H  -0.3033  0.5997  2.1933
H  -0.6889  0.4368  -2.0527
H  -1.1069  2.0288  -1.4329
H  1.4028  1.2482  -2.2532
H  1.0266  2.7324  -1.3849
H  3.9706  1.4214  -0.7816
H  3.6177  -0.0830  0.0814
H  3.1750  0.1405  -1.7044
H  2.7192  1.9467  1.3742"
78,CC1=CCC2(C)CCCC(C)(C)C22CC12,0,"39

C  3.5970  -1.4025  -0.3788
C  2.4392  -0.5976  0.0534
C  2.6194  0.6844  0.3301
C  1.4926  1.5443  0.7691
C  0.1899  1.1471  0.0780
C  0.2601  1.7163  -1.3025
C  -0.9009  1.8573  0.8561
C  -2.1991  1.5832  0.1703
C  -2.5077  0.1303  0.2423
C  -1.3963  -0.7728  -0.2493
C  -1.7071  -2.1418  0.3850
C  -1.5198  -1.0052  -1.7442
C  -0.0388  -0.3078  0.1648
C  0.4280  -0.9488  1.4841
C  1.1141  -1.1927  0.1802
H  3.3119  -2.3937  -0.7831
H  4.2428  -1.5789  0.5292
H  4.2682  -0.8453  -1.0838
H  3.6038  1.1436  0.2441
H  1.7227  2.5761  0.4207
H  1.3854  1.6161  1.8651
H  -0.5323  1.4644  -1.9854
H  0.2658  2.8360  -1.1975
H  1.2448  1.4615  -1.7804
H  -0.7141  2.9578  0.8936
H  -0.8901  1.5213  1.9205
H  -2.9901  2.1203  0.7308
H  -2.1417  1.9830  -0.8524
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H  -2.6502  -0.1244  1.3310
H  -0.8709  -2.8340  0.3025
H  -2.1232  -2.0245  1.4012
H  -2.5461  -2.5953  -0.2217
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H  -1.9740  -1.9683  -2.0078
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H  0.9171  -0.3283  2.2341
H  0.9878  -2.2022  -0.2447"
79,CC1CCC2=C(C)C(=O)OC2C1,0,"26

C  3.1780  0.2182  -0.1546
C  1.7875  0.2396  0.4504
C  1.0167  1.4521  0.0795
C  -0.4534  1.4023  0.2323
C  -0.9765  0.0114  0.2300
C  -2.0805  -0.5064  -0.2363
C  -3.1699  0.2397  -0.9349
C  -2.1306  -1.9509  -0.0034
O  -3.0562  -2.7476  -0.3288
O  -0.9410  -2.2492  0.6510
C  -0.1942  -1.1030  0.8517
C  1.1475  -1.0718  0.1540
H  3.7402  1.1287  0.0567
H  3.0622  -0.0080  -1.2298
H  3.7158  -0.6348  0.3035
H  1.9533  0.2784  1.5681
H  1.2723  1.6924  -0.9951
H  1.4043  2.3517  0.6426
H  -0.9142  2.0241  -0.5617
H  -0.7423  1.8826  1.2020
H  -4.1330  -0.3118  -0.9133
H  -3.3610  1.2226  -0.4523
H  -2.8644  0.3471  -1.9877
H  -0.0014  -0.8726  1.9215
H  0.9439  -1.1641  -0.9368
H  1.7967  -1.8706  0.5353"
80,CC1=CCC2C(=O)C1C2(C)C,0,"25

C  2.6937  -0.4317  0.7421
C  1.4502  0.1200  0.2027
C  1.2055  1.4105  0.1882
C  -0.1115  1.8878  -0.3913
C  -0.8007  0.7041  -0.9838
C  0.1074  -0.2304  -1.7081
O  0.5027  -0.5242  -2.7995
C  0.4362  -0.8057  -0.3442
C  -0.9733  -0.4055  0.0289
C  -1.9529  -1.4305  -0.4631
C  -1.2122  -0.0067  1.4308
H  3.3094  0.3666  1.2362
H  3.3478  -0.8036  -0.1004
H  2.5442  -1.2875  1.4322
H  1.8647  2.1839  0.5567
H  -0.7048  2.3161  0.4183
H  0.0575  2.6341  -1.1737
H  -1.7508  0.9204  -1.5072
H  0.6653  -1.8679  -0.3409
H  -1.5295  -2.0344  -1.2922
H  -2.3838  -2.0503  0.3507
H  -2.8169  -0.8667  -0.9150
H  -1.7298  -0.8593  1.9520
H  -1.9052  0.8587  1.4478
H  -0.3133  0.2022  2.0328"
81,CC1CCC2(O1)C(C)=CCCC2(C)C,0,"36

C  3.0103  0.5035  -1.4694
C  2.0718  -0.4732  -0.7748
C  2.3136  -0.4900  0.6960
C  0.9239  -0.5012  1.2709
C  0.0190  -0.2900  0.0960
O  0.7914  -0.0729  -1.0184
C  -0.9504  -1.4041  -0.0881
C  -0.7778  -2.7372  0.5823
C  -1.9874  -1.1549  -0.8848
C  -2.2225  0.1169  -1.5713
C  -1.6604  1.3103  -0.8580
C  -0.8097  0.9703  0.3234
C  -1.7123  0.8176  1.5415
C  0.1078  2.1682  0.5747
H  2.4539  1.1560  -2.1773
H  3.7880  -0.0191  -2.0637
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H  0.7755  0.2198  2.0913
H  0.7468  -1.5490  1.6431
H  0.2310  -3.1610  0.3962
H  -1.5072  -3.4365  0.1665
H  -0.9949  -2.6569  1.6814
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H  -3.3116  0.2429  -1.7370
H  -1.7752  0.0275  -2.5985
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H  -1.1357  1.1447  2.4345
H  -2.0436  -0.2183  1.6229
H  -2.6012  1.4614  1.3871
H  0.2395  2.7344  -0.3919
H  1.0898  1.8786  0.9445
H  -0.3823  2.8572  1.2794"
84,CC1=CCC2(O)CC1C2(C)C,0,"27

C  -2.7146  -0.8992  -0.6648
C  -1.5420  -0.1601  -0.2089
C  -1.4828  1.1539  -0.2560
C  -0.2409  1.8844  0.2298
C  0.7131  0.8473  0.6998
O  1.8716  1.2866  1.3118
C  -0.0077  -0.1276  1.6080
C  -0.3785  -0.8933  0.3242
C  0.8948  -0.3178  -0.2514
C  0.8724  0.0140  -1.7039
C  2.1319  -1.0868  0.1274
H  -2.3675  -1.8754  -1.0877
H  -3.3246  -0.3552  -1.4137
H  -3.3353  -1.1817  0.2246
H  -2.2678  1.7941  -0.6235
H  0.1768  2.5003  -0.5961
H  -0.5493  2.4983  1.0938
H  2.1289  0.7085  2.0621
H  0.6108  -0.6943  2.3007
H  -0.9044  0.3099  2.1205
H  -0.4437  -1.9655  0.4263
H  -0.1250  -0.1147  -2.1834
H  1.2798  1.0392  -1.8603
H  1.5556  -0.6734  -2.2455
H  2.1563  -1.4082  1.1760
H  2.9995  -0.3842  -0.0105
H  2.2926  -1.8991  -0.5993"
85,CC1CCC=C1,0,"16

C  1.5255  0.5238  -0.3612
C  0.6620  -0.6844  -0.0902
C  -0.5802  -0.5771  -0.9475
C  -1.3129  0.5404  -0.2044
C  -1.0181  0.1572  1.2258
C  0.1071  -0.5391  1.2785
H  2.5788  0.2420  -0.5656
H  1.1499  1.0880  -1.2478
H  1.5731  1.2161  0.5247
H  1.1959  -1.6421  -0.2361
H  -1.1912  -1.4915  -0.8075
H  -0.3714  -0.3247  -1.9886
H  -0.8312  1.5089  -0.3669
H  -2.3711  0.4827  -0.4379
H  -1.6712  0.4426  2.0337
H  0.5550  -0.9429  2.1910"
86,CC1CCCC1,0,"18

C  -1.9403  0.2015  0.2949
C  -0.7300  -0.0508  -0.5356
C  0.0279  -1.2211  0.0671
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C  1.3787  0.7561  0.3353
C  0.2299  1.0900  -0.6071
H  -1.7483  -0.1095  1.3455
H  -2.7482  -0.4872  -0.0696
H  -2.3414  1.2172  0.1978
H  -1.0319  -0.3294  -1.5776
H  -0.4170  -1.5393  1.0452
H  -0.0583  -2.1187  -0.5906
H  1.8607  -1.1065  1.2140
H  2.0775  -1.0194  -0.6023
H  1.1899  1.0898  1.3665
H  2.3312  1.1641  -0.0895
H  0.6869  1.1337  -1.6323
H  -0.2052  2.0757  -0.4052"
87,CC1CCCC1=O,0,"17

C  1.9657  -0.0914  -0.0866
C  0.6153  -0.3624  0.5200
C  -0.2609  -0.9740  -0.5503
C  -1.6187  -0.3560  -0.1968
C  -1.1614  1.1015  -0.0369
C  -0.0489  0.9099  0.9208
O  0.2378  1.6361  1.8189
H  1.8631  0.8157  -0.7342
H  2.7266  0.0641  0.7091
H  2.2701  -0.9444  -0.7308
H  0.6709  -1.0851  1.3635
H  -0.2964  -2.0636  -0.5207
H  -0.0157  -0.5669  -1.5609
H  -2.3439  -0.4705  -1.0004
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C  -1.1641  0.6415  0.0215
C  -0.0110  1.3819  0.1641
C  -0.0561  2.8510  0.3404
C  1.1892  0.7103  0.1372
C  1.2055  -0.6739  -0.0302
C  2.4856  -1.4291  -0.0635
C  0.0462  -1.3983  -0.1710
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H  0.8126  3.3552  -0.1555
H  0.0292  3.0746  1.4232
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H  2.1421  1.2350  0.2444
H  2.6776  -1.8707  -1.0735
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H  3.2958  -0.7255  0.2200
H  0.0076  -2.4588  -0.3016"
123,CC1=CC(C)=C(C)C=C1C,0,"24

C  -2.7478  -0.7072  -0.2146
C  -1.3139  -0.3339  -0.1008
C  -0.3295  -1.3159  -0.1615
C  1.0039  -0.9741  -0.0564
C  2.0933  -1.9816  -0.1147
C  1.3095  0.3636  0.1088
C  2.7433  0.7337  0.2221
C  0.3245  1.3376  0.1686
C  -1.0089  0.9968  0.0636
C  -2.1040  1.9938  0.1203
H  -3.3464  -0.3519  0.6591
H  -2.8183  -1.8143  -0.1877
H  -3.2148  -0.3003  -1.1352
H  -0.5825  -2.3566  -0.2908
H  2.5028  -2.2432  0.8657
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H  1.7694  -2.9205  -0.6010
H  2.8811  1.7724  0.5401
H  3.2943  0.5772  -0.7253
H  3.1869  0.0877  1.0088
H  0.5797  2.3795  0.2982
H  -2.8797  1.6281  0.8017
H  -2.5414  2.0409  -0.9198
H  -1.7658  2.9971  0.3767"
126,CC1CCCC(C)(C)C1=O,0,"26

C  2.3612  1.0964  0.2055
C  1.5316  0.0361  -0.5330
C  1.3872  -1.1494  0.3447
C  0.1299  -1.9025  0.2457
C  -1.0867  -1.1743  -0.1421
C  -0.9692  0.3166  -0.1926
C  -1.0767  0.8542  1.2071
C  -2.1617  0.8520  -0.9711
C  0.2569  0.6837  -0.8917
O  0.2821  1.5256  -1.7861
H  3.3471  0.6530  0.3611
H  1.8200  1.2829  1.1667
H  2.3999  2.0171  -0.4281
H  2.0831  -0.2338  -1.4397
H  2.2433  -1.8534  0.1237
H  1.5718  -0.8445  1.4163
H  -0.0541  -2.4150  1.2357
H  0.2685  -2.7643  -0.4712
H  -1.4695  -1.5002  -1.1530
H  -1.9467  -1.3991  0.5511
H  -2.1498  0.6937  1.5214
H  -0.4790  0.2842  1.9460
H  -0.8827  1.9301  1.2920
H  -2.8071  0.0378  -1.3589
H  -1.8220  1.4244  -1.8809
H  -2.7773  1.5487  -0.3683"
127,CC1=CCCC(C)=CC2C(CC1)C2(C)C,0,"39

C  -2.3267  -1.7030  1.5106
C  -2.0863  -0.9152  0.2747
C  -2.4893  0.3435  0.2395
C  -2.3508  1.2787  -0.8680
C  -0.9569  1.6501  -1.2790
C  -0.1063  2.1669  -0.1970
C  -0.4715  3.4217  0.4929
C  0.9745  1.5230  0.1610
C  1.3604  0.2688  -0.5116
C  0.7629  -0.8631  0.2012
C  0.0499  -1.8869  -0.5975
C  -1.3985  -1.6342  -0.8297
C  2.2545  -0.7173  0.1338
C  3.0419  -1.6168  -0.7955
C  2.9890  -0.3869  1.4109
H  -3.3206  -1.5052  1.9599
H  -2.3577  -2.8050  1.2694
H  -1.5935  -1.5710  2.3020
H  -2.9874  0.7388  1.1485
H  -2.8715  2.2260  -0.6237
H  -2.8511  0.9157  -1.7948
H  -1.0973  2.5390  -1.9744
H  -0.4835  0.9053  -1.9401
H  0.1838  4.2662  0.1290
H  -1.5071  3.7549  0.2819
H  -0.3812  3.2829  1.5847
H  1.6452  1.8685  0.9653
H  1.4285  0.3575  -1.6105
H  0.3222  -0.6765  1.2081
H  0.1814  -2.8729  -0.0799
H  0.5433  -1.9962  -1.5842
H  -1.9041  -2.6473  -0.8831
H  -1.6218  -1.1941  -1.8227
H  2.5779  -1.6876  -1.7945
H  4.0295  -1.1122  -0.9526
H  3.2544  -2.6125  -0.3415
H  4.0265  -0.1112  1.1696
H  3.0470  -1.3422  2.0026
H  2.4899  0.3497  2.0344"
128,CC1=C(C)C(C)=C(C)C=C1,0,"24

C  -2.8914  -0.7335  0.0693
C  -1.3977  -0.7630  0.0191
C  -0.6923  0.4220  0.0405
C  -1.4586  1.6907  0.1128
C  0.6885  0.4630  -0.0031
C  1.4347  1.7504  0.0210
C  1.4236  -0.7048  -0.0710
C  2.9141  -0.6807  -0.1188
C  0.7117  -1.8870  -0.0921
C  -0.6691  -1.9218  -0.0482
H  -3.3391  -0.3905  -0.8777
H  -3.3080  -1.7403  0.2803
H  -3.2142  -0.0892  0.9121
H  -1.3430  2.2145  1.0700
H  -1.0719  2.3454  -0.7224
H  -2.5229  1.5205  -0.1312
H  2.1926  1.7865  0.8328
H  0.7002  2.5531  0.2652
H  1.8714  1.9603  -0.9776
H  3.3451  0.1409  0.4828
H  3.2369  -0.6512  -1.1726
H  3.3451  -1.6230  0.3187
H  1.2777  -2.8029  -0.1450
H  -1.2335  -2.8594  -0.0650"
130,CC1=CC=CC(C)(C)CC1=O,0,"25

C  3.2210  -0.5245  0.1430
C  1.8628  0.0576  -0.0023
C  1.5371  1.1247  0.7137
C  0.2499  1.8535  0.7193
C  -0.9122  1.3750  0.3662
C  -1.2650  0.0396  -0.1159
C  -1.2194  -0.9353  1.0699
C  -2.7282  0.0104  -0.5872
C  -0.4518  -0.4684  -1.2606
C  0.9832  -0.6239  -0.9535
O  1.5395  -1.5121  -1.6477
H  3.1196  -1.4959  0.6581
H  3.9370  0.1638  0.5990
H  3.5730  -0.7736  -0.9008
H  2.3158  1.4931  1.3650
H  0.3171  2.8935  1.0597
H  -1.7243  2.0873  0.4492
H  -1.4820  -1.9635  0.7025
H  -2.0142  -0.5790  1.7748
H  -0.2588  -0.9036  1.5916
H  -2.8484  0.5616  -1.5413
H  -2.9590  -1.0637  -0.7627
H  -3.3831  0.3977  0.2148
H  -0.5576  0.2315  -2.0983
H  -0.8524  -1.4458  -1.5564"
131,CC1=CCC(C)(C)C=CCC2(C)OC2CC1,0,"40

C  -0.8432  3.6127  0.3670
C  -0.6789  2.3278  -0.3778
C  -1.6544  1.4517  -0.4130
C  -1.7631  0.1343  -1.0593
C  -1.7939  -1.0580  -0.1182
C  -1.9251  -0.6581  1.3317
C  -3.1388  -1.7740  -0.4031
C  -0.6840  -2.0151  -0.3670
C  0.5202  -2.0935  0.0674
C  1.3323  -1.2780  0.9990
C  2.5911  -0.7083  0.4678
C  3.7970  -1.5823  0.2367
O  2.9321  0.5199  1.2384
C  2.6024  0.6958  -0.0689
C  1.2156  0.8868  -0.5844
C  0.6865  2.1863  -1.0112
H  -0.4227  3.4680  1.3990
H  -1.8891  3.9325  0.4498
H  -0.2875  4.4416  -0.1147
H  -2.5799  1.7390  0.1494
H  -2.7662  0.2039  -1.6150
H  -1.0880  -0.0373  -1.9196
H  -1.4197  0.3007  1.5551
H  -1.5701  -1.4960  1.9572
H  -2.9912  -0.4993  1.5895
H  -3.0760  -2.0459  -1.4805
H  -3.9727  -1.1124  -0.1779
H  -3.1018  -2.6929  0.2022
H  -0.9757  -2.8250  -1.0874
H  1.1237  -2.9592  -0.3328
H  1.7321  -2.0761  1.7388
H  0.7548  -0.6641  1.7124
H  3.6002  -2.1798  -0.6776
H  4.6509  -0.9077  -0.0170
H  4.0639  -2.1825  1.1140
H  3.4001  0.8745  -0.8126
H  0.6387  0.6696  0.3344
H  1.1497  0.2089  -1.4240
H  1.3789  2.9739  -0.7289
H  0.4516  2.2174  -2.1188"
132,CC1=CCC(C)(C)C=CCC(C)=CCC1,0,"39

C  0.4213  3.5115  -1.1131
C  0.2675  2.1853  -0.3207
C  -0.8949  1.9151  0.2077
C  -1.4466  0.8237  0.9991
C  -2.0373  -0.3337  0.2769
C  -3.2684  0.2345  -0.4596
C  -2.6709  -1.2239  1.3664
C  -1.1877  -1.1145  -0.6102
C  -0.0922  -1.7671  -0.3969
C  0.7016  -1.9578  0.8313
C  2.1424  -1.6098  0.6126
C  3.0439  -2.7802  0.2856
C  2.6768  -0.4323  0.6733
C  2.0055  0.8659  0.9730
C  1.5269  1.4185  -0.3221
H  -0.5249  3.9820  -1.3118
H  0.8572  3.2089  -2.0921
H  1.1495  4.0819  -0.5220
H  -1.6607  2.7280  -0.0079
H  -0.8873  0.4707  1.8637
H  -2.3879  1.2481  1.5626
H  -2.9567  0.7781  -1.3657
H  -3.7693  0.9017  0.2708
H  -3.9701  -0.5989  -0.6917
H  -3.1555  -2.0845  0.8882
H  -3.5117  -0.6006  1.7888
H  -1.9609  -1.4734  2.1644
H  -1.5626  -1.1490  -1.6719
H  0.3635  -2.2922  -1.2732
H  0.6072  -3.0621  1.0737
H  0.3856  -1.4465  1.7219
H  2.6065  -3.7337  0.6006
H  3.9951  -2.6653  0.8809
H  3.3353  -2.7222  -0.7628
H  3.7651  -0.3748  0.4757
H  2.8281  1.5350  1.4071
H  1.3034  0.7886  1.7895
H  2.4016  2.0852  -0.6739
H  1.5615  0.6597  -1.1606"
133,CC1=CCCC(C)(C)C=CCC(C)=CCC1,0,"42

C  1.6295  3.1562  -0.6432
C  0.6279  2.1235  -0.0765
C  -0.4277  1.9583  -0.8105
C  -1.6538  1.1673  -0.7996
C  -2.2193  0.6399  0.4632
C  -2.2396  -0.8831  0.4690
C  -2.9052  -1.1697  1.8585
C  -3.1754  -1.4160  -0.5659
C  -0.9020  -1.5301  0.5261
C  0.1226  -1.6148  -0.2367
C  1.4834  -2.2278  -0.2458
C  2.3995  -1.1205  -0.7669
C  3.0541  -1.3733  -2.0675
C  2.6222  0.0107  -0.1254
C  2.0942  0.4691  1.1574
C  1.0741  1.5349  1.1927
H  1.0307  4.0379  -1.0204
H  2.2006  2.6708  -1.4501
H  2.2609  3.5645  0.1619
H  -0.4162  2.6242  -1.7749
H  -1.6551  0.3673  -1.6006
H  -2.5177  1.8241  -1.2360
H  -1.9236  1.0936  1.3971
H  -3.3501  0.8781  0.4303
H  -3.7413  -0.4805  1.9527
H  -3.1331  -2.2298  1.9545
H  -2.1216  -0.8715  2.5863
H  -3.9545  -2.0993  -0.1338
H  -2.6324  -2.0286  -1.3112
H  -3.7360  -0.5861  -1.0329
H  -0.8621  -2.0693  1.5106
H  0.0801  -1.1210  -1.2726
H  1.9105  -2.7063  0.5943
H  1.5109  -3.0105  -1.0779
H  2.3730  -1.1364  -2.9272
H  4.0014  -0.7936  -2.1907
H  3.3381  -2.4398  -2.2054
H  3.3146  0.7391  -0.6125
H  1.6910  -0.4012  1.7745
H  2.9576  0.8151  1.8360
H  1.5378  2.4001  1.8049
H  0.2516  1.2343  1.8809"
134,CC1CCC(=C(C)C)C(=O)C1,0,"27

C  3.3403  0.5037  -0.5290
C  2.0982  -0.0682  0.1278
C  1.2072  1.0733  0.4896
C  -0.0562  0.6736  1.1938
C  -0.7790  -0.2814  0.2758
C  -2.0844  -0.1822  0.0919
C  -2.8134  -1.0987  -0.7968
C  -2.8179  0.8832  0.8066
C  0.0269  -1.2993  -0.3823
O  -0.5226  -2.4276  -0.5856
C  1.4431  -1.0524  -0.8103
H  3.1897  0.6275  -1.6317
H  3.5889  1.5195  -0.1100
H  4.2038  -0.1589  -0.3381
H  2.3682  -0.6219  1.0559
H  1.7766  1.7573  1.1457
H  0.9500  1.6743  -0.4193
H  0.1612  0.2212  2.1668
H  -0.6479  1.6034  1.3448
H  -2.9338  -2.0780  -0.2450
H  -3.8252  -0.6774  -0.9822
H  -2.3126  -1.2431  -1.7784
H  -2.6048  1.8822  0.3756
H  -2.4689  0.8549  1.8650
H  -3.8980  0.6704  0.7374
H  1.9547  -2.0335  -0.7663
H  1.4560  -0.7220  -1.8650"
136,CC1=CC(C)(C)CC(=O)C1,0,"24

C  2.7462  -0.8212  0.4551
C  1.4464  -0.1979  0.0966
C  0.3362  -0.8424  0.4260
C  -0.9777  -0.2608  0.0897
C  -2.0644  -0.9391  0.9102
C  -1.3462  -0.4954  -1.3747
C  -0.9977  1.2380  0.3000
C  0.2739  1.8753  -0.1215
O  0.2988  3.1092  -0.0434
C  1.4552  1.1092  -0.6092
H  3.5216  -0.6255  -0.3197
H  3.0464  -0.3741  1.4347
H  2.6147  -1.9219  0.6202
H  0.3607  -1.8147  0.9513
H  -1.6148  -1.7537  1.5042
H  -2.5451  -0.1574  1.5325
H  -2.8545  -1.3859  0.2927
H  -1.5066  -1.5630  -1.5680
H  -2.3304  0.0226  -1.5232
H  -0.6399  -0.0468  -2.0698
H  -1.2371  1.4090  1.3661
H  -1.8210  1.7045  -0.3019
H  1.4823  1.0120  -1.7087
H  2.3533  1.7199  -0.3391"
138,CC1CCCC(=O)C1,0,"20

C  2.0410  -0.5566  -0.0089
C  0.8571  0.1953  -0.6024
C  -0.2224  -0.7442  -1.0012
C  -1.2090  -1.0643  0.0734
C  -1.8949  0.2585  0.4254
C  -0.7968  1.0835  1.0399
O  -0.9970  1.5255  2.1591
C  0.4304  1.3135  0.2881
H  2.2125  -0.1613  1.0298
H  1.8674  -1.6499  -0.0087
H  2.9757  -0.3786  -0.5544
H  1.2480  0.6736  -1.5492
H  0.2689  -1.6651  -1.4218
H  -0.7908  -0.2698  -1.8440
H  -1.9299  -1.7954  -0.2836
H  -0.6577  -1.3922  0.9825
H  -2.2274  0.7000  -0.5404
H  -2.7442  0.1261  1.0951
H  0.3034  2.2810  -0.2786
H  1.2657  1.5205  0.9999"
141,CC1CCCC(=O)C1=O,0,"19

C  2.3140  -0.1700  0.2766
C  0.9552  -0.0317  -0.3554
C  0.0222  -1.1593  0.0314
C  -1.3319  -0.8224  -0.6063
C  -1.9505  0.2404  0.2923
C  -1.0917  1.4696  0.1529
O  -1.5916  2.6238  0.0924
C  0.3494  1.2532  0.0916
O  1.0820  2.2389  0.4471
H  2.8976  -0.9738  -0.2467
H  2.2516  -0.4395  1.3455
H  2.8334  0.7968  0.1852
H  1.0581  -0.0618  -1.4547
H  0.3384  -2.1285  -0.3670
H  -0.1276  -1.1800  1.1465
H  -1.1402  -0.3293  -1.5884
H  -1.9659  -1.7003  -0.7155
H  -2.9733  0.4179  -0.0779
H  -1.9292  -0.0440  1.3505"
142,CC1CC(C)C(=O)C1=O,0,"19

C  -2.2606  -0.3430  -0.5552
C  -1.2031  0.2834  0.2894
C  -0.1285  -0.7142  0.5723
C  1.1774  0.0185  0.6767
C  2.2008  -0.6368  -0.2279
C  0.8431  1.3959  0.1929
O  1.6736  2.3475  0.2959
C  -0.5049  1.4105  -0.3658
O  -0.8895  2.2405  -1.2128
H  -2.1928  0.0198  -1.6199
H  -3.2871  -0.1314  -0.1530
H  -2.1911  -1.4590  -0.6043
H  -1.6317  0.6910  1.2415
H  -0.3559  -1.2739  1.5017
H  -0.0911  -1.4400  -0.2761
H  1.5890  0.0520  1.6894
H  1.7889  -1.6116  -0.6093
H  2.3263  0.0224  -1.1131
H  3.1372  -0.8717  0.2776"
144,CC1=C(C)C=C(O)C=C1,0,"19

C  -1.9220  1.0051  -0.8187
C  -0.5596  0.5643  -0.4171
C  -0.3626  -0.5175  0.4398
C  -1.5332  -1.2676  0.9805
C  0.9378  -0.8516  0.7550
C  2.0388  -0.1863  0.2780
O  3.3422  -0.5366  0.6061
C  1.8045  0.8887  -0.5751
C  0.5173  1.2687  -0.9259
H  -2.0314  2.1044  -0.7241
H  -2.7143  0.5543  -0.1863
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172,CC1CC(=O)CC(C)(C)C1=O,0,"25

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177,CC1CC(=O)C(=O)C1C,0,"19

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178,CC1CC(=O)C(O)=C1C,0,"19

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179,CC1(C)COC(=O)C1O,0,"19

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181,CC1(C)OC2(C)CCC1CC2O,0,"30

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182,CC1COC2C=C(C)CCC12,0,"27

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183,CC1=COC=C1,0,"12

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185,CC1=C(O)C=CC=C1,0,"16

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187,CC1=C(O)C(=O)CC1,0,"16

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188,CC1=C(O)C(=O)C=CO1,0,"15

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189,CC1=C(O)C(=O)[CH-]O1,0,"13

C  -1.7715  -0.6528  0.0026
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190,CC1=C([O-])OC=C1,0,"12

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191,CC1=C([S-])C=CO1,0,"12

C  -1.8774  -0.3344  0.0116
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192,CC1(O)CC2CCC1(C)C2(C)C,0,"32

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193,CC1OCCC1=O,0,"15

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194,C[C-]1OC(C)=C(O)C1=O,0,"16

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H  -1.0391  3.0497  0.0106"
195,CC1(O)CCC(=O)O1,0,"16

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196,CC1OCC(=O)C1O,0,"16

C  1.7712  -0.8226  -0.1244
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H  0.7528  2.2979  0.1150"
197,C=C1OC(=O)C=C1,0,"11

C  -2.0163  -0.3262  0.0248
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C  0.1222  0.9443  -0.0853
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H  2.2176  1.3694  -0.1189
H  -0.2674  1.9606  -0.1784"
198,CC1OC(=O)C(O)=C1C,0,"17

C  -2.0228  0.2911  -0.5417
C  -0.8169  0.6806  0.2854
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C  1.0469  1.7446  -0.4112
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C  1.3686  0.3386  -0.2345
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C  0.2846  -0.2743  0.1695
C  0.2261  -1.7395  0.4589
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H  -1.1103  0.7633  1.3778
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H  0.2503  -1.8787  1.5527
H  -0.7533  -2.1422  0.0797"
199,CC1SCCC1=O,0,"15

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C  0.8585  -0.3009  -0.0443
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C  -1.4936  0.1715  -0.5459
C  -0.1247  0.6346  -0.6343
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H  -1.7634  -0.3664  -1.4863
H  -2.1993  1.0504  -0.5155"
200,CC1(S)CCCO1,0,"17

C  1.4495  -0.0519  0.6403
C  0.6075  0.3008  -0.5782
S  1.4535  1.3737  -1.7252
C  -0.7279  0.8838  -0.1033
C  -1.2711  -0.3701  0.5993
C  -0.7689  -1.4453  -0.3302
O  0.1627  -0.8891  -1.1664
H  1.2378  0.6212  1.4988
H  2.5348  -0.0384  0.3738
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H  1.2207  2.7124  -1.3401
H  -1.3317  1.0879  -1.0022
H  -0.6031  1.7208  0.5780
H  -0.7570  -0.4426  1.5783
H  -2.3555  -0.2928  0.6551
H  -0.3396  -2.2784  0.2477
H  -1.6713  -1.8127  -0.8952"
251,CC(C)=C1CCC2(C)CCCC(=C)C2C1,0,"39

C  3.8695  1.1137  -0.5497
C  2.9331  0.1032  0.0198
C  3.4298  -1.1884  0.5702
C  1.6368  0.3922  0.0209
C  1.1113  1.6607  -0.5157
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C  -1.7004  -0.3897  -1.4350
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C  -1.9737  -2.0496  0.3783
C  -1.5776  -0.9528  1.3060
C  -2.0347  -0.9037  2.5478
C  -0.6549  0.0803  0.7909
C  0.6899  -0.5858  0.5763
H  4.9150  0.7404  -0.3977
H  3.7273  2.0770  -0.0324
H  3.6906  1.2522  -1.6254
H  3.4792  -1.1211  1.6966
H  4.3997  -1.4710  0.1431
H  2.7013  -1.9854  0.3350
H  1.0657  2.4561  0.2740
H  1.8381  2.0404  -1.2674
H  -0.5986  2.5486  -1.3891
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H  -3.2880  0.9532  0.0797
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H  -2.1362  2.2366  0.6837
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H  -2.2424  0.1410  -2.2594
H  -3.6244  -0.9539  -0.5617
H  -2.7974  -2.1925  -1.5644
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H  -1.0822  -2.5868  -0.0190
H  -1.7278  -0.0952  3.1941
H  -2.7090  -1.6497  2.9401
H  -0.5311  0.8627  1.5370
H  0.6185  -1.4412  -0.1232
H  1.0196  -0.9808  1.5602"
285,CC(C)=C1CCC(C)=CC1,0,"26

C  -2.7894  0.7016  0.6880
C  -1.9612  -0.1565  -0.2002
C  -2.6837  -0.9952  -1.2077
C  -0.6519  -0.1550  -0.0791
C  -0.0002  0.6883  0.9273
C  1.4001  1.0941  0.6000
C  2.1733  0.0627  -0.1126
C  3.6573  0.1333  0.0018
C  1.5876  -0.8892  -0.8263
C  0.1260  -1.0308  -0.9916
H  -2.4958  0.5419  1.7470
H  -3.8603  0.5122  0.5961
H  -2.6222  1.7668  0.3808
H  -2.1157  -1.0939  -2.1551
H  -3.6456  -0.5074  -1.4660
H  -2.9159  -2.0067  -0.7965
H  -0.0616  0.2484  1.9659
H  -0.6086  1.6346  1.0056
H  1.3996  2.0085  -0.0575
H  1.9265  1.3231  1.5522
H  4.1686  -0.2856  -0.8826
H  4.0121  1.1966  0.0959
H  3.9855  -0.3498  0.9537
H  2.2111  -1.6223  -1.3295
H  -0.1155  -0.7151  -2.0295
H  -0.1200  -2.1046  -0.8686"
307,CC(C)=C1CCC=CCCC=CCC1,0,"36

C  -3.2521  1.1838  -0.3494
C  -2.5142  -0.0646  -0.0444
C  -3.1977  -1.3592  -0.3119
C  -1.3030  0.0035  0.4433
C  -0.6731  1.3096  0.6890
C  0.0807  1.8844  -0.4726
C  1.3706  2.5117  -0.1175
C  2.4788  1.9534  0.2956
C  2.8238  0.5674  0.5445
C  2.7572  -0.4146  -0.5618
C  2.5884  -1.8284  -0.0512
C  1.4313  -2.4510  0.0096
C  0.1149  -1.8919  -0.4025
C  -0.5660  -1.2428  0.7527
H  -4.3165  0.9826  -0.6150
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H  -1.3707  2.0851  1.0681
H  -0.5853  2.6663  -0.9619
H  0.1429  1.1022  -1.2451
H  1.3452  3.6247  -0.2324
H  3.3075  2.6798  0.4904
H  3.8587  0.4482  1.0033
H  2.1806  0.1485  1.3777
H  3.7815  -0.4068  -1.0523
H  2.0891  -0.2049  -1.3934
H  3.4747  -2.3670  0.2878
H  1.4230  -3.4726  0.4000
H  -0.4793  -2.7807  -0.7770
H  0.2008  -1.2626  -1.3144
H  0.1518  -1.0737  1.6110
H  -1.2511  -2.0297  1.1954"
308,CC(C)=C1CCC(C)=CCCC(C)=CC1,0,"39

C  3.6456  1.4840  -0.0233
C  2.7999  0.2634  -0.1356
C  3.3571  -1.0579  -0.5116
C  1.5130  0.3768  0.1109
C  0.4659  -0.5861  0.0880
C  0.2313  -1.9820  0.0387
C  -1.1312  -2.1785  0.6711
C  -1.1565  -3.3715  1.6116
C  -2.2285  -1.4829  0.5111
C  -2.6311  -0.3102  -0.2708
C  -2.4391  1.0671  0.3176
C  -1.4607  1.8884  -0.4916
C  -2.1982  2.5471  -1.6556
C  -0.2186  2.1229  -0.3985
C  0.9028  1.7447  0.5061
H  4.6839  1.1874  -0.3257
H  3.3220  2.2759  -0.7328
H  3.6392  1.9005  1.0042
H  4.2692  -0.9599  -1.1325
H  2.6289  -1.6442  -1.1043
H  3.6241  -1.5903  0.4178
H  -0.0203  -0.3640  1.0977
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H  0.9951  -2.6425  0.5067
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H  -0.6275  -4.2307  1.1630
H  -0.5991  -3.0476  2.5108
H  -2.1687  -3.6862  1.8463
H  -3.0998  -1.8727  1.1358
H  -2.3191  -0.3598  -1.3592
H  -3.7671  -0.3480  -0.4361
H  -3.3646  1.6311  0.4868
H  -1.9758  0.9490  1.3115
H  -3.1907  2.9273  -1.3367
H  -1.6619  3.3883  -2.0793
H  -2.3297  1.7458  -2.4045
H  0.2046  2.8013  -1.2068
H  0.5327  1.6380  1.5605
H  1.7317  2.4453  0.5323"
311,CC(C)=C1CC=C(C)CCC=C(C)CC1=O,0,"38

C  -2.6270  -1.4978  0.9792
C  -2.1818  -0.1129  0.6381
C  -2.5800  0.9733  1.5815
C  -1.4629  0.1032  -0.4574
C  -1.1436  -1.0521  -1.2802
C  -0.4313  -2.2044  -0.6729
C  0.8604  -2.1376  -0.2113
C  1.5396  -3.3031  0.3819
C  1.4112  -0.8305  -0.3397
C  2.6677  -0.1771  -0.2863
C  2.3467  1.2632  0.0274
C  1.3908  2.0547  -0.3786
C  1.4684  3.4783  0.2294
C  0.2602  1.9057  -1.3025
C  -1.0646  1.5119  -0.7430
O  -1.9568  2.3611  -0.4686
H  -3.5175  -1.4470  1.6763
H  -1.8718  -2.0560  1.5650
H  -3.0149  -2.0411  0.0983
H  -2.8833  0.5002  2.5573
H  -1.7363  1.6455  1.8405
H  -3.4821  1.4712  1.2136
H  -0.6899  -0.7722  -2.2747
H  -2.1451  -1.4705  -1.6204
H  -0.8949  -3.2079  -0.5431
H  2.3071  -2.9686  1.0947
H  1.9860  -3.9102  -0.4515
H  0.7967  -3.9248  0.9234
H  0.8882  -0.3094  0.5358
H  1.0822  -0.5452  -1.3578
H  3.2593  -0.1696  -1.2442
H  3.3463  -0.6240  0.4769
H  3.1046  1.6697  0.7416
H  0.7917  3.5246  1.1073
H  2.5205  3.7264  0.4699
H  1.1276  4.2186  -0.4901
H  0.4916  1.3988  -2.2758
H  0.0368  2.9554  -1.7400"
322,CC(C)=C1CCC(C)(O)CC1,0,"29

C  2.7179  -1.6219  0.1880
C  2.1737  -0.2487  -0.0202
C  3.1171  0.8832  -0.0207
C  0.8843  -0.0708  -0.1971
C  0.2782  1.2574  -0.4083
C  -1.0547  1.2024  -1.0981
C  -1.9852  0.1748  -0.5634
C  -3.2645  0.7369  -0.0125
O  -2.3486  -0.6703  -1.6364
C  -1.3287  -0.7495  0.4629
C  -0.0489  -1.2500  -0.1905
H  2.3118  -2.0806  1.1125
H  3.8049  -1.6574  0.1048
H  2.3125  -2.2446  -0.6610
H  4.1330  0.5755  0.2757
H  2.8127  1.6648  0.7337
H  3.2051  1.3813  -1.0019
H  0.9730  1.8296  -1.0835
H  0.1520  1.8297  0.5358
H  -0.8806  1.1053  -2.2090
H  -1.5378  2.2013  -0.9815
H  -3.1901  1.8040  0.2629
H  -3.5201  0.1894  0.9319
H  -4.1450  0.5427  -0.6914
H  -2.5586  -1.5908  -1.2839
H  -1.0959  -0.0809  1.3409
H  -2.0278  -1.5461  0.7121
H  -0.2704  -1.4528  -1.2673
H  0.3808  -2.1138  0.3283"
350,CC(C)(C)C1=CC=C(O)C=C1,0,"25

C  -1.5809  1.5089  -0.7003
C  -1.3333  0.1418  -0.1809
C  -1.5827  -0.8672  -1.3028
C  -2.2490  -0.1919  0.9690
C  0.1048  -0.0097  0.1542
C  1.0129  0.4231  -0.8047
C  2.3728  0.2766  -0.6586
C  2.8586  -0.3270  0.4895
O  4.1981  -0.4876  0.6500
C  1.9770  -0.7708  1.4672
C  0.5985  -0.5973  1.2736
H  -2.6111  1.8696  -0.5326
H  -0.8508  2.2566  -0.2501
H  -1.3226  1.4771  -1.7923
H  -0.9421  -1.7292  -1.1293
H  -1.2512  -0.3579  -2.2412
H  -2.6585  -1.1249  -1.4072
H  -2.2538  0.5198  1.8082
H  -2.0939  -1.2448  1.2586
H  -3.2916  -0.1547  0.5122
H  0.6948  0.9229  -1.7080
H  3.1125  0.5822  -1.4008
H  4.8884  0.0908  1.0576
H  2.3118  -1.2622  2.3686
H  -0.1088  -0.9441  2.0262"
351,CC(C)(C)C1CCC(O)C=C1,0,"29

C  -2.1971  -1.0198  -0.5393
C  -1.4912  0.0707  0.1779
C  -1.9386  1.3951  -0.4132
C  -1.9153  0.0078  1.6467
C  -0.0118  0.0277  0.1365
C  0.5891  0.0933  -1.2283
C  2.0263  0.5261  -1.0964
C  2.6073  0.0711  0.2090
O  3.9599  -0.2836  0.0125
C  1.9328  -1.1201  0.7998
C  0.6091  -1.1556  0.7706
H  -3.2767  -0.9730  -0.2664
H  -2.1829  -0.8491  -1.6547
H  -1.8590  -2.0359  -0.2779
H  -1.2264  2.2148  -0.2050
H  -2.1039  1.2781  -1.5163
H  -2.9397  1.6393  0.0202
H  -1.0745  -0.3211  2.2823
H  -2.7608  -0.7044  1.7926
H  -2.1809  1.0263  1.9654
H  0.3573  0.9202  0.7251
H  0.0212  0.7060  -1.9485
H  0.6212  -0.9395  -1.6862
H  2.0338  1.6571  -1.0939
H  2.6413  0.2235  -1.9692
H  2.6533  0.9078  0.9619
H  4.4704  0.5832  -0.0419
H  2.5185  -1.9446  1.2467
H  0.1172  -2.0011  1.1899"
355,CC(C)=C(C)C,0,"18

C  -0.8507  -1.6836  0.1171
C  -0.5707  -0.2775  -0.2121
C  -1.5188  0.5517  -1.0218
C  0.5496  0.2761  0.2168
C  0.8392  1.7003  -0.1133
C  1.5032  -0.5315  1.0221
H  -0.3488  -1.9230  1.0869
H  -0.3240  -2.3102  -0.6417
H  -1.9279  -1.9233  0.1749
H  -1.0193  1.0618  -1.8447
H  -2.2959  -0.1061  -1.4272
H  -2.0176  1.3221  -0.4016
H  1.4394  1.7264  -1.0408
H  1.3820  2.1259  0.7669
H  -0.1192  2.2059  -0.3036
H  2.4978  -0.0137  1.0127
H  1.6160  -1.5270  0.5410
H  1.1655  -0.6743  2.0682"
897,CC(C)(C)C([O-])=O,0,"16

C  0.3231  -0.8176  1.2078
C  -0.0094  0.0598  0.0460
C  -1.3663  -0.2481  -0.5573
C  1.0961  -0.1311  -0.9961
C  -0.0614  1.4971  0.4691
O  -0.3532  2.4887  -0.4469
O  0.1636  1.7797  1.6628
H  1.2154  -1.4552  1.0369
H  -0.5222  -1.5125  1.3789
H  0.5437  -0.1883  2.0916
H  -1.5410  -1.3356  -0.6254
H  -2.1617  0.2422  0.0351
H  -1.3931  0.2393  -1.5693
H  0.6753  -0.7608  -1.8206
H  1.9482  -0.7080  -0.5826
H  1.4430  0.8502  -1.3299"
1045,CC(C)=O,0,"10

C  -1.2768  -0.1219  0.1910
C  0.0790  -0.4650  -0.3656
C  1.2346  0.3716  0.0146
O  0.2047  -1.4190  -1.1153
H  -1.9659  -0.0810  -0.6638
H  -1.2496  0.8587  0.6732
H  -1.5608  -0.9266  0.9109
H  1.2695  1.3153  -0.5692
H  1.0984  0.6477  1.0849
H  2.1668  -0.1798  -0.1606"
1047,CC(C)O,0,"12

C  -0.9530  -0.7975  -0.0303
C  -0.0588  0.3875  -0.2536
C  1.3394  0.0500  0.1958
O  -0.5023  1.5295  0.3995
H  -1.7141  -0.7968  -0.8419
H  -1.4112  -0.8208  0.9836
H  -0.3115  -1.7108  -0.1275
H  -0.0467  0.6442  -1.3471
H  1.3416  -0.8731  0.8341
H  1.8124  0.9032  0.7295
H  1.9406  -0.2242  -0.7049
H  -1.4365  1.7088  0.1628"
1120,CC=O,0,"7

C  -0.6257  0.0391  0.1073
C  0.8176  -0.0113  -0.1826
O  1.5389  -0.9141  0.1720
H  -0.7437  -0.1387  1.2102
H  -1.0595  1.0057  -0.1470
H  -1.1857  -0.7800  -0.4185
H  1.2582  0.7993  -0.7413"
1121,CCO,0,"9

C  0.8864  -0.1698  0.0113
C  -0.4766  0.4115  -0.2881
O  -1.4169  -0.5424  0.1208
H  1.6770  0.5946  0.0943
H  0.8635  -0.7532  0.9670
H  1.1326  -0.8402  -0.8512
H  -0.6369  1.3646  0.2297
H  -0.6082  0.5462  -1.3921
H  -1.4210  -0.6113  1.1084"
1227,CC([O-])=O,0,"7

C  -0.6498  -0.0246  -0.0320
C  0.8199  0.0628  0.0379
O  1.6385  -1.0560  0.0239
O  1.3903  1.1838  0.1144
H  -1.1092  -0.4364  0.8950
H  -1.0858  0.9688  -0.1789
H  -1.0037  -0.6984  -0.8602"
1256,CC([S-])=O,0,"7

C  -0.6900  -0.0458  0.0276
C  0.7776  0.1899  -0.0600
S  1.8541  -1.2336  0.0349
O  1.1710  1.3668  -0.1944
H  -1.1713  0.6675  -0.6551
H  -0.9776  -1.0689  -0.2476
H  -0.9636  0.1241  1.0945"
1257,C=O,0,"4

C  -0.0259  0.0017  -0.0063
O  1.1328  -0.1962  0.2756
H  -0.7150  -0.8127  -0.1899
H  -0.3920  1.0072  -0.0793"
1258,CO,0,"6

C  -0.3492  0.0145  -0.0243
O  0.9736  0.4028  -0.1268
H  -0.9629  0.9350  -0.2202
H  -0.6625  -0.7372  -0.7448
H  -0.6214  -0.3399  0.9818
H  1.6224  -0.2753  0.1343"
1333,COC(C)=O,0,"11

C  -1.8755  0.1364  0.1034
O  -0.5294  0.5188  0.2383
C  0.4761  -0.3593  -0.1643
C  1.8597  0.1522  0.0256
O  0.2282  -1.4936  -0.6494
H  -2.4520  0.7245  0.8635
H  -2.1893  0.4062  -0.9252
H  -2.0153  -0.9541  0.2561
H  2.5513  -0.6063  -0.3476
H  1.9690  1.1246  -0.5067
H  1.9771  0.3505  1.1061"
1370,CS,0,"6

C  -0.5525  -0.0112  -0.0074
S  1.1527  -0.5902  0.2118
H  -0.6177  1.0517  -0.2451
H  -1.0060  -0.6451  -0.8020
H  -1.0687  -0.1778  0.9704
H  2.0922  0.3726  -0.1278"
1371,CSC,0,"9

C  1.4763  0.0819  -0.1464
S  -0.0994  0.5924  -0.8457
C  -1.5084  -0.0382  0.1196
H  2.0790  -0.4786  -0.9048
H  1.3673  -0.6228  0.7124
H  2.1124  0.9408  0.1614
H  -2.2795  0.7756  0.1386
H  -1.1980  -0.3222  1.1576
H  -1.9496  -0.9290  -0.3928"
1380,CSC(C)=O,0,"11

C  2.2178  0.2398  -0.0679
S  0.6018  0.8115  0.4408
C  -0.6930  -0.3392  0.1104
C  -2.0874  0.0067  0.4818
O  -0.4578  -1.3997  -0.4118
H  2.7498  -0.1561  0.8283
H  2.7634  1.1246  -0.5083
H  2.1865  -0.5368  -0.8582
H  -2.5803  -0.8960  0.8871
H  -2.5912  0.3808  -0.4471
H  -2.1097  0.7645  1.2901"
1382,CS(C)=O,0,"10

C  1.3939  -0.3600  -0.1951
S  0.1634  0.8824  0.3155
C  -1.4134  -0.0165  0.3264
O  0.1283  2.0410  -0.6425
H  1.0177  -0.8712  -1.1039
H  1.3993  -1.0982  0.6528
H  2.3616  0.1406  -0.3295
H  -1.4719  -0.5742  -0.6386
H  -2.2464  0.6612  0.5009
H  -1.3325  -0.8051  1.1139"
1384,CS(C)(=O)=O,0,"11

C  -1.4445  -0.3989  0.0721
S  -0.0392  0.6168  -0.0853
C  1.4908  -0.2462  0.0575
O  -0.0478  1.2845  -1.4509
O  -0.0835  1.7544  0.9168
H  -2.1423  -0.2553  -0.7965
H  -1.2503  -1.4752  0.1320
H  -2.0676  -0.1451  0.9711
H  1.6130  -0.7972  0.9953
H  2.3047  0.5265  0.0408
H  1.6667  -0.8643  -0.8530"
1385,OC1CCC2CCCCC2C1,0,"29

O  3.2329  0.9899  0.7487
C  1.9919  0.4115  0.4898
C  2.1263  -0.7895  -0.3987
C  0.7225  -1.4014  -0.4035
C  -0.2168  -0.4785  -1.1015
C  -1.6230  -1.0578  -0.8876
C  -1.9836  -1.0817  0.5703
C  -1.6206  0.2777  1.1451
C  -1.4115  1.2909  0.0608
C  -0.1465  0.9412  -0.7397
C  1.0206  1.4342  -0.0038
H  3.1648  1.4526  1.6121
H  1.6284  0.0280  1.4842
H  2.4769  -0.5584  -1.4128
H  2.7730  -1.5220  0.1313
H  0.7051  -2.3853  -0.8758
H  0.4470  -1.5231  0.6763
H  -0.0314  -0.6218  -2.2083
H  -2.3851  -0.4609  -1.4166
H  -1.6407  -2.0730  -1.3551
H  -1.5107  -1.9132  1.1253
H  -3.0871  -1.2553  0.6212
H  -0.7414  0.2369  1.7945
H  -2.4738  0.6039  1.7736
H  -1.2339  2.2720  0.5515
H  -2.2792  1.4139  -0.5952
H  -0.2567  1.5575  -1.6829
H  0.7268  2.0381  0.9073
H  1.6257  2.1737  -0.6106"
1386,O=C1CCC2=CC=CC=C2O1,0,"19

O  -3.0993  1.8942  -0.5630
C  -2.1490  1.2384  -0.0920
C  -2.3198  -0.1572  0.4541
C  -1.2780  -1.0353  -0.1831
C  0.0677  -0.4566  -0.1056
C  1.2041  -1.2830  -0.1090
C  2.4629  -0.7488  -0.0433
C  2.6833  0.6099  0.0288
C  1.5595  1.4061  0.0313
C  0.2615  0.8797  -0.0352
O  -0.8413  1.7378  -0.0280
H  -3.3141  -0.4976  0.1110
H  -2.2037  -0.1682  1.5538
H  -1.2853  -2.0429  0.2810
H  -1.5463  -1.1305  -1.2574
H  1.0850  -2.3485  -0.1639
H  3.3683  -1.3745  -0.0445
H  3.6877  1.0088  0.0798
H  1.6568  2.4682  0.0853"
1387,O=C1CCCC1,0,"14

O  2.1418  1.3321  0.3065
C  1.1221  0.6948  0.0225
C  1.0282  -0.7788  0.0362
C  -0.4469  -1.0868  -0.0005
C  -1.1349  0.2346  0.3464
C  -0.2050  1.2114  -0.3851
H  1.5315  -1.2664  -0.7979
H  1.4533  -1.1156  1.0203
H  -0.7299  -1.8440  0.7404
H  -0.7690  -1.3696  -1.0347
H  -1.1411  0.4164  1.4194
H  -2.1316  0.3133  -0.1326
H  -0.3874  2.2510  -0.0899
H  -0.3312  1.0077  -1.4510"
1388,O=C1CCCC=C1,0,"15

O  2.2173  -1.4539  -0.6207
C  1.2300  -0.7475  -0.3158
C  -0.1055  -1.3803  -0.2197
C  -0.9537  -0.4338  0.6377
C  -0.9948  0.8667  -0.1353
C  0.3351  1.4963  0.0373
C  1.3852  0.6755  -0.0583
H  -0.0858  -2.3898  0.1933
H  -0.5520  -1.3642  -1.2497
H  -0.3400  -0.2787  1.5707
H  -1.9378  -0.8552  0.8357
H  -1.8193  1.4927  0.2562
H  -1.1460  0.6758  -1.2273
H  0.4130  2.5521  0.2267
H  2.3542  1.1444  0.0692"
1389,O=C1CCCCC1,0,"17

O  -0.3746  2.0350  -1.5611
C  -0.2104  1.3181  -0.6125
C  1.1631  0.9709  -0.1724
C  1.2707  -0.5515  -0.3096
C  0.2026  -1.1865  0.5223
C  -1.1764  -0.7708  0.1272
C  -1.3180  0.7320  0.1814
H  1.9391  1.4931  -0.7277
H  1.2521  1.2055  0.9281
H  2.2580  -0.8861  -0.0085
H  1.0995  -0.8251  -1.3607
H  0.3263  -1.0095  1.6010
H  0.2977  -2.2971  0.3830
H  -1.3697  -1.1343  -0.9097
H  -1.9079  -1.2130  0.8012
H  -2.3068  1.0707  -0.1261
H  -1.1453  1.0486  1.2440"
1390,OC1=CC=CC=C1,0,"13

O  2.4788  -0.1631  -0.4371
C  1.0922  -0.0863  -0.2330
C  0.4906  1.1439  -0.1123
C  -0.8687  1.2383  0.0883
C  -1.6746  0.1249  0.1757
C  -1.0389  -1.0863  0.0505
C  0.3112  -1.2088  -0.1494
H  3.0451  -0.2116  0.4098
H  1.0944  2.0390  -0.1761
H  -1.3521  2.2032  0.1846
H  -2.7316  0.1764  0.3311
H  -1.6277  -1.9904  0.1120
H  0.7816  -2.1792  -0.2441"
1391,OC1CCCCC1,0,"19

O  2.4816  -0.5063  -0.0914
C  1.2043  -0.2916  0.4787
C  0.3179  -1.3660  -0.0464
C  -1.1293  -1.1196  -0.0236
C  -1.5790  0.2921  0.0188
C  -0.5561  1.3044  -0.3536
C  0.7850  1.0983  0.2561
H  2.6905  0.2282  -0.7386
H  1.3797  -0.4421  1.5837
H  0.5215  -2.2780  0.5879
H  0.6716  -1.6925  -1.0699
H  -1.5871  -1.5955  -0.9400
H  -1.6369  -1.6665  0.8258
H  -1.9644  0.5538  1.0482
H  -2.4714  0.4576  -0.6472
H  -0.9637  2.3129  -0.0465
H  -0.5017  1.3708  -1.4756
H  0.8113  1.7072  1.2086
H  1.5262  1.6328  -0.4108"
1401,O=C1CCCCCC=CCCCCCCCCO1,0,"46

O  1.8073  -5.1531  0.4332
C  1.4523  -3.9489  0.3063
C  2.5632  -2.9603  0.3616
C  2.3602  -1.8155  -0.6025
C  2.7830  -0.5290  0.0777
C  2.3349  0.6948  -0.6924
C  2.4084  1.8690  0.2432
C  1.9322  3.1333  -0.3815
C  0.7070  3.5856  -0.3093
C  -0.4119  2.9126  0.4079
C  -1.6520  2.9859  -0.4592
C  -2.0988  1.5793  -0.8397
C  -2.8903  0.9948  0.2920
C  -3.4239  -0.3511  -0.1345
C  -2.7732  -1.4798  0.6250
C  -1.6839  -2.1445  -0.1839
C  -0.5568  -2.5777  0.7642
O  0.1479  -3.5942  0.1324
H  3.5466  -3.4110  0.1135
H  2.6378  -2.6076  1.4086
H  3.0419  -1.9166  -1.4974
H  1.3409  -1.7415  -0.9751
H  2.3271  -0.5056  1.1079
H  3.8790  -0.4675  0.2051
H  1.3472  0.5493  -1.1507
H  3.0541  0.8451  -1.5312
H  3.4627  1.9397  0.5941
H  1.8153  1.6157  1.1606
H  2.6941  3.7016  -0.9359
H  0.4739  4.5224  -0.8057
H  -0.6677  3.4433  1.3638
H  -0.1587  1.8786  0.7033
H  -1.4492  3.5842  -1.3813
H  -2.5015  3.4591  0.0522
H  -2.7242  1.6320  -1.7564
H  -1.1625  0.9987  -1.0092
H  -2.2236  0.8909  1.1856
H  -3.7049  1.6956  0.5704
H  -3.3372  -0.4660  -1.2385
H  -4.5130  -0.3883  0.1181
H  -2.3468  -1.0543  1.5691
H  -3.5131  -2.2513  0.9544
H  -2.0348  -3.0947  -0.6582
H  -1.2159  -1.4612  -0.9220
H  0.0088  -1.6850  1.0200
H  -1.0819  -2.9071  1.6944"
1402,O=C1CCCCCCCCCCCCCCO1,0,"45

O  1.9854  3.7412  1.1606
C  1.8339  2.5533  0.7859
C  0.4594  2.1382  0.4126
C  -0.4208  3.3089  0.0681
C  -1.8415  2.9981  0.4848
C  -2.5010  1.9976  -0.4424
C  -2.7958  0.6908  0.2446
C  -2.4119  -0.4555  -0.6816
C  -2.3637  -1.7253  0.1115
C  -1.5555  -2.8060  -0.5531
C  -0.3111  -3.0937  0.2397
C  0.8149  -2.1155  -0.0865
C  1.8756  -2.3171  0.9743
C  2.7018  -1.0553  1.1853
C  3.3508  -0.6402  -0.0918
C  3.0858  0.8030  -0.4243
O  2.8368  1.6048  0.6928
H  0.5041  1.4889  -0.4844
H  -0.0321  1.5994  1.2753
H  -0.4115  3.5080  -1.0225
H  -0.1271  4.2453  0.5871
H  -2.3882  3.9685  0.5031
H  -1.8454  2.5749  1.5238
H  -1.8353  1.8249  -1.3332
H  -3.4473  2.4649  -0.8066
H  -3.8950  0.6160  0.4178
H  -2.2291  0.6377  1.1822
H  -3.1654  -0.5407  -1.4668
H  -1.4446  -0.1817  -1.1439
H  -3.4307  -2.0477  0.2808
H  -1.9589  -1.5695  1.1446
H  -2.1721  -3.7352  -0.5343
H  -1.3570  -2.5995  -1.6242
H  0.0621  -4.0955  -0.0197
H  -0.5323  -2.9622  1.3161
H  1.2455  -2.3483  -1.0975
H  0.4831  -1.0780  -0.0259
H  1.3724  -2.5288  1.9451
H  2.5562  -3.1445  0.6875
H  3.4736  -1.3319  1.9490
H  2.0556  -0.2821  1.6439
H  2.9909  -1.3066  -0.9237
H  4.4543  -0.8563  -0.0254
H  4.0280  1.2031  -0.9004
H  2.3029  0.8499  -1.2035"
1403,O=C1CCCCCCCCCOCCCCCO1,0,"46

O  1.1955  4.8675  -1.4100
C  0.9915  3.7572  -0.8569
C  -0.3253  3.6284  -0.1871
C  -0.7277  2.2144  0.0743
C  -2.1678  2.0468  -0.3846
C  -2.8756  0.9709  0.4285
C  -3.4672  -0.0920  -0.4515
C  -3.0311  -1.4835  -0.0894
C  -1.6237  -1.7147  -0.5349
C  -1.0620  -3.0207  -0.0207
C  0.2947  -3.2543  -0.6724
O  1.3000  -3.1462  0.2796
C  2.4427  -2.5631  -0.2285
C  3.1503  -1.6693  0.7598
C  2.4871  -0.3393  0.9337
C  2.8959  0.6581  -0.1250
C  2.3939  2.0378  0.2670
O  1.8598  2.7130  -0.8334
H  -1.1016  4.1723  -0.8026
H  -0.3332  4.1951  0.7909
H  -0.1219  1.4917  -0.4712
H  -0.6800  2.0019  1.1839
H  -2.7301  2.9994  -0.3434
H  -2.1390  1.7347  -1.4492
H  -3.7260  1.4573  0.9648
H  -2.1859  0.5188  1.1863
H  -4.5853  -0.0423  -0.4825
H  -3.1254  0.0780  -1.5124
H  -3.6820  -2.1829  -0.6801
H  -3.2010  -1.7087  0.9807
H  -1.6262  -1.8015  -1.6551
H  -0.9222  -0.9121  -0.2630
H  -0.9337  -3.0144  1.0842
H  -1.7349  -3.8654  -0.2779
H  0.3203  -4.2413  -1.1904
H  0.4720  -2.4883  -1.4822
H  3.1287  -3.3595  -0.5347
H  2.1722  -1.9690  -1.1205
H  4.2075  -1.5800  0.4054
H  3.1148  -2.1945  1.7547
H  1.3961  -0.4811  0.9921
H  2.8227  0.0727  1.9178
H  2.4465  0.3688  -1.1005
H  3.9931  0.6165  -0.2176
H  1.7180  1.9463  1.1280
H  3.3051  2.5764  0.6646"
1406,O=C1CCCO1,0,"12

O  2.0752  1.5449  0.5284
C  1.0356  0.9434  0.2330
C  0.9319  -0.4661  -0.2081
C  -0.4862  -0.8125  0.2699
C  -1.1838  0.4638  -0.1624
O  -0.2531  1.4568  0.2509
H  0.8670  -0.4909  -1.3206
H  1.6858  -1.1259  0.2079
H  -0.4355  -0.8572  1.3740
H  -0.8734  -1.7087  -0.2053
H  -1.1972  0.4599  -1.2672
H  -2.1662  0.5925  0.2995"
1407,[O-]C1=CC=CO1,0,"9

O  2.4214  -0.8941  0.0685
C  1.0797  -0.5297  0.0397
C  0.6083  0.7580  -0.0519
C  -0.7871  0.6559  -0.0479
C  -1.0639  -0.6848  0.0457
O  0.0451  -1.3595  0.0957
H  1.1952  1.6548  -0.1137
H  -1.4474  1.4995  -0.1088
H  -2.0512  -1.1001  0.0727"
1408,O=C1CCSC1,0,"12

O  0.5451  1.0795  1.8612
C  0.4359  0.6294  0.7596
C  -0.7816  0.5868  -0.0658
C  -1.0913  -0.8977  -0.3001
S  0.6227  -1.5005  -0.5965
C  1.5131  0.0076  -0.0286
H  -1.6070  1.1086  0.4182
H  -0.5918  1.0016  -1.0896
H  -1.5165  -1.3346  0.6091
H  -1.6772  -1.0388  -1.2014
H  2.4081  -0.2606  0.5567
H  1.7405  0.6187  -0.9227"
1409,O=C1OC2=C(C=CC=C2)C=C1,0,"17

O  3.5136  -1.4435  -0.1581
C  2.4188  -0.7897  -0.0739
O  1.2609  -1.3933  -0.2068
C  0.1073  -0.8161  -0.1372
C  0.0762  0.5579  0.0975
C  -1.1434  1.1863  0.1743
C  -2.3338  0.5051  0.0273
C  -2.3203  -0.8550  -0.2055
C  -1.0993  -1.4982  -0.2847
C  1.2658  1.2762  0.2509
C  2.4243  0.5702  0.1593
H  -1.1936  2.2495  0.3552
H  -3.2880  1.0131  0.0901
H  -3.2383  -1.4168  -0.3251
H  -1.0070  -2.5668  -0.4655
H  1.1880  2.3367  0.4307
H  3.3688  1.0845  0.2715"
1410,O=C1OC2=CC=CC=C2C=C1,0,"17

O  -3.4568  -1.6380  -0.0469
C  -2.3872  -0.9511  -0.0231
O  -1.2015  -1.5115  -0.0651
C  -0.0879  -0.8098  -0.0410
C  1.1455  -1.4441  -0.0873
C  2.3239  -0.7363  -0.0636
C  2.3383  0.6412  0.0076
C  1.1126  1.2735  0.0538
C  -0.0785  0.5669  0.0302
C  -1.3087  1.2028  0.0766
C  -2.4481  0.4249  0.0488
H  1.1522  -2.5390  -0.1441
H  3.2879  -1.2293  -0.0997
H  3.2603  1.2124  0.0271
H  1.1032  2.3596  0.1101
H  -1.3268  2.2840  0.1328
H  -3.4283  0.8938  0.0838"
1449,[O-]C=O,0,"4

O  1.2924  -0.2846  0.0438
C  -0.0430  0.0578  -0.0015
O  -0.8907  -0.8671  -0.0300
H  -0.3587  1.0940  -0.0123"
1471,S1C=CC=C1,0,"9

S  -0.0048  1.6946  0.0236
C  1.2951  0.5973  0.0636
C  0.6799  -0.6262  0.0202
C  -0.6752  -0.6275  -0.0376
C  -1.2961  0.5950  -0.0469
H  2.3861  0.7734  0.1126
H  1.2647  -1.5831  0.0317
H  -1.2618  -1.5910  -0.0762
H  -2.3880  0.7675  -0.0911"