Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
8,266
Nc1cccc(Br)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7353 1.1917 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 1.2752 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.1066 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -1.1421 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -1.1913 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -0.0430 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -2.9152 -0.0337 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 0.1784 0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 M END
11,562
2.346675
1.925928
-1.092141
-5.757929
-0.206807
5.551123
-77,848.609434
8,267
Oc1cccc(Br)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7347 1.1937 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 1.2798 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.1082 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -1.1447 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -1.1951 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.0432 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -2.9134 -0.0208 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 0.1155 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 3 1 0 M END
11,563
0.925491
3.12141
0.005728
-6.321205
-0.419055
5.902149
-78,389.083393
8,268
C[C@H]1CCC[C@H](C)C1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.8704 -0.0095 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.0638 0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8966 -1.4761 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -1.8658 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -0.8213 -2.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.5936 -2.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8991 0.9625 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 1.6344 -3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 6 8 1 6 M END
11,564
-0.032411
-0.040795
0.053847
-7.757966
2.171469
9.929434
-8,558.17829
8,270
C[C@H]1CCC[C@H](O)C1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.9673 0.0909 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 0.0377 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9948 -1.3746 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -1.7630 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -0.7169 -2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 0.6875 -2.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9928 1.0660 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 1.6672 -3.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 6 8 1 6 M END
11,566
0.859452
-0.987483
1.157565
-6.88448
2.062623
8.947103
-9,534.923223
8,271
C[C@H]1CCCC(=O)C1
RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.8827 0.0956 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0534 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9348 -1.3491 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -1.7521 -1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -0.7102 -2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 0.6987 -2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 1.4480 -3.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 1.1045 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 8 1 0 7 6 2 0 8 2 1 0 M END
11,567
1.142115
-1.921939
2.107962
-6.351137
-0.31021
6.040927
-9,502.325965
8,272
Nc1cccc(O)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7523 1.1518 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 1.2440 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 0.0742 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.1726 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -1.2434 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -0.0804 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -2.4414 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 0.1442 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 8 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 M END
11,568
2.467307
-0.486718
-1.114197
-5.314384
0.397286
5.71167
-9,872.784344
8,273
COc1cccc(C=O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0489 -1.0427 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 0.2227 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 1.3391 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 2.5605 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 3.7644 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 3.7739 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 2.5621 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 1.3397 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 2.5625 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 1.5648 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 7 1 0 10 9 2 0 M END
11,569
-2.024537
0.483752
0.648461
-6.332089
-1.670779
4.66131
-12,519.880477
8,274
CCOc1cccc(NC(C)=O)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3633 -2.6065 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.9269 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -1.6919 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.7075 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 -0.4539 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -0.3863 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5581 -1.5330 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -2.7797 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -2.8674 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 -4.0015 -0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9126 -4.2221 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7427 -3.3382 -0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -5.6914 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 M END
11,570
-2.915495
-3.493902
0.524708
-5.651805
-0.234018
5.417787
-16,166.46562
8,276
C[C@H]1CC=CCC1
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 0.8816 0.0805 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 0.0150 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1490 1.2446 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 1.3211 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -0.0191 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -1.1714 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.2729 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 6 2 0 6 7 1 0 7 2 1 0 M END
11,572
-0.033121
0.08944
0.190253
-6.353858
0.944235
7.298093
-7,454.863377
8,277
C[C@H]1C=CCCC1
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 0.9379 -0.0028 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.0894 0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1978 1.1859 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 1.1860 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -0.0177 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -1.2905 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.3197 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 7 2 0 7 2 1 0 M END
11,573
0.045704
0.191279
-0.002976
-6.375628
0.903418
7.279046
-7,454.879102
8,280
CCCCNC(=O)OCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.7915 0.0723 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 0.1242 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 1.2802 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 1.3229 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 2.4143 1.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 2.2861 2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 1.2449 3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 3.4974 2.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 3.4961 4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 3.1307 4.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 M END
11,577
-0.458201
1.620551
-1.277416
-6.707606
1.665337
8.372943
-13,088.996844
8,282
O=C(CCCCCF)OCCF
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7802 0.1719 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.9518 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 1.0546 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 1.7896 -2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.2954 -3.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 3.1025 -2.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 3.9179 -3.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 3.8561 -4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 4.4020 -4.1359 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.0483 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -0.7619 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -2.0521 2.0768 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 1 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 6 1 0 8 9 1 0 8 7 1 0 10 11 1 0 12 11 1 0 M END
11,580
1.552043
1.845021
0.783322
-7.428708
0.157826
7.586534
-18,052.350467
8,284
CCCCC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1202 0.7888 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 0.6917 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 1.5386 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 1.4555 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 2.3124 2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.7893 4.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 2.3937 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 5 1 0 M END
11,582
-0.018888
0.037184
-0.031069
-8.152531
2.380996
10.533527
-7,521.183218
8,286
C=CCOC(C)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.9902 2.9397 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 1.9973 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 1.3859 -3.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 1.9269 -1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 1.1033 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 1.9566 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 1.7624 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 5 4 1 0 6 5 1 0 7 6 2 0 M END
11,584
0.30239
0.7194
1.585201
-7.211017
0.122451
7.333468
-9,409.183906
8,287
C=CCC=C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.5282 -0.1322 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.2019 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -0.7772 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -0.6649 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 -0.3231 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 5 4 2 0 M END
11,587
-0.027062
-0.04367
-0.041971
-6.789241
0.176874
6.966115
-5,314.323341
8,289
C/C=C/CCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8524 0.1349 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 0.2166 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 0.2231 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 0.3361 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -1.1793 -1.6311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 2 0 5 4 1 0 M END
11,589
-1.714849
1.801849
1.099286
-7.034143
-0.293883
6.74026
-16,784.578279
8,290
CC(C)CCC(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.3493 -2.0663 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -1.2301 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -1.3432 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 0.2491 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 0.4955 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 1.9792 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 2.7744 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 2.1031 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 3 1 0 2 1 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 6 1 0 M END
11,592
-0.01971
0.001077
-0.096239
-8.076339
2.326573
10.402913
-8,590.945077
8,292
CCCCCC(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9805 -1.2539 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 -0.5634 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.8413 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 1.5439 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 2.9538 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 3.6868 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 3.9689 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 4.9891 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 7 6 1 0 M END
11,594
0.048745
-0.068099
0.035109
-8.05457
2.378275
10.432845
-8,590.966135
8,293
CCCCNC(N)=O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8024 -1.3086 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -0.4146 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.0116 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.9383 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 0.3357 0.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -0.4486 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 -0.5548 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -1.1281 1.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 M END
11,595
-0.541506
0.740546
3.287847
-6.576992
1.507511
8.084502
-10,408.738616
8,296
C=CCCC=C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1963 -0.8202 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -0.0723 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 0.8230 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.3965 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 1.2919 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 2.0387 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 2 0 M END
11,598
-0.000395
0.000296
-0.000146
-6.707606
0.536064
7.243671
-6,384.109618
8,298
C/C=C/C=C/C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8487 -0.2659 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -0.3410 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.0690 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.0112 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.3651 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 0.2853 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 2 0 5 6 1 0 5 4 2 0 M END
11,600
-0.000143
-0.008072
-0.00362
-5.649084
-0.234018
5.415066
-6,384.661587
8,301
CCCCCF
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3485 -0.3996 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.2765 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 0.1280 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 0.2503 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 0.6982 2.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 1.9648 2.8527 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END
11,603
0.459062
-1.462264
-0.568289
-8.41376
2.519774
10.933535
-8,081.743945
8,302
C=CCCC#N
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.7620 0.4102 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1029 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.6962 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 0.5691 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 1.2987 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 1.8811 -2.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 3 0 M END
11,604
-1.990435
-1.905571
2.769527
-7.415102
0.04898
7.464083
-6,788.124263
8,303
C1=CCCC=C1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.3137 -1.4089 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -0.9411 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 0.5165 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 1.3831 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.9267 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -0.3821 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 6 2 0 5 4 1 0 6 1 1 0 M END
11,605
-0.118452
-0.358314
0.00215
-5.59194
-0.465315
5.126625
-6,351.651849
8,304
CC(=O)OC[N]N(C)[O]
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.5012 -2.3441 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -2.5325 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -3.6011 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -1.3395 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -1.3860 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -1.5897 -1.6369 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3392 -2.6245 -2.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -3.6481 -2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -2.8488 -2.5867 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 M RAD 2 6 2 9 2 M END
11,606
3.961903
0.011012
0.225059
-7.02598
-1.371454
5.654526
-13,396.861158
8,305
CC(C)CSCC(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.9253 1.5398 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 0.4093 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 0.6978 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -0.9645 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -1.4972 -1.1328 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -3.1185 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -4.2866 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -5.4949 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -4.6618 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 9 1 0 8 7 1 0 M END
11,608
-1.479087
-0.665356
0.058962
-5.779698
1.175532
6.95523
-19,426.130784
8,306
CCCCCCOC(=O)NO
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.7334 0.0506 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 0.0031 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -1.1514 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -1.2038 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.3648 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -2.3897 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 -3.5398 -1.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -3.4073 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -2.4075 -3.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -4.6537 -3.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 -4.5906 -5.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 M END
11,609
-0.978413
-1.160302
1.56656
-7.115777
0.876207
7.991984
-15,133.964673
8,308
C/C=C/CCCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8693 -0.2524 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -0.1634 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -0.4360 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -0.3391 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -0.5711 -2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -1.4936 -3.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6387 -1.7133 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 M END
11,611
0.005118
-0.017233
0.021295
-6.370185
0.938793
7.308978
-7,487.702189
8,309
CC/C=C/CCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9180 -0.6435 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -0.7397 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 0.5635 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.4871 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 0.6327 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 0.5494 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 -0.5667 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 2 0 5 6 1 0 7 6 1 0 M END
11,612
0.003094
-0.04348
0.017403
-6.391954
0.85988
7.251834
-7,487.695449
8,310
CCCCN=C=S
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.7638 -1.1981 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -0.4449 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 0.8610 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 1.6779 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 0.9966 1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 0.1513 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -0.9410 1.6198 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 2 0 6 7 2 0 M END
11,613
-3.265458
1.902332
-1.087506
-6.574271
-0.163268
6.411002
-17,657.312055
8,313
C1CCCOCC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.5622 0.7573 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -0.7598 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -1.4941 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.1771 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.0023 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.1727 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 1.4907 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 1 1 0 7 6 1 0 M END
11,618
-1.533556
0.000284
-0.00264
-6.440935
2.190516
8.631451
-8,464.751654
8,315
C[S@@H]([O])/C=C/CCN=C=S
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.6957 -1.4129 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.4254 1.4391 S 0 0 1 0 0 0 0 0 0 0 0 0 6.1904 0.8384 1.1270 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7897 0.6896 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 1.3429 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 1.7071 -2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 3.2322 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 3.8256 -1.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 3.7562 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 3.7854 0.5387 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 4 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 8 1 0 8 9 2 0 9 10 2 0 M RAD 1 3 2 M END
11,620
-0.595392
-2.924521
-3.401986
-6.228686
-0.625862
5.602824
-31,574.265522
8,319
O=C(O)CCCCCCCCCCCF
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.2250 -0.8877 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 -2.0554 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.1022 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -3.3142 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -3.3660 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -4.5686 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.4641 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 -3.4759 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -5.5912 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 0.5023 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 1.6521 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.9219 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 3.1487 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 3.0089 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 2.9311 -4.0682 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 9 1 0 7 6 1 0 8 7 2 0 11 10 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END
11,624
-3.527957
-2.116379
3.113723
-7.371564
0.293883
7.665447
-19,631.214775
8,320
FCCCCCCCCBr
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0899 -0.5334 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -1.2527 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -2.5119 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -3.2512 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 -4.4899 2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -5.4679 3.7054 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 0.7969 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 2.0656 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 2.0689 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 1.8209 1.1845 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END
11,625
-2.889512
1.94922
-1.862111
-7.349795
-0.081634
7.268161
-81,313.555152
8,321
FCCCCCCCCCl
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.2822 -0.2292 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -1.5001 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.4720 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -2.2712 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -3.2834 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -3.1241 -4.0126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 0.7164 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.3853 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 2.0819 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.1374 -2.6157 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 1 1 0 9 8 1 0 10 9 1 0 M END
11,626
0.567855
1.156636
3.044335
-7.717149
0.917024
8.634172
-23,797.172943
8,324
O=CCCCCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1538 0.0240 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 1.1027 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 1.2264 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 2.2908 2.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 3.6965 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 4.5109 2.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.0985 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -1.1781 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -1.2605 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -0.0434 -2.4343 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END
11,629
-1.898866
-3.555955
-0.163567
-6.802846
-0.593208
6.209638
-13,304.69779
8,327
FCCCCOCCCCF
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 3.2404 -1.7504 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -2.8266 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -3.9198 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -4.5492 2.0078 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -0.6559 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 0.0074 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 1.0372 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.6809 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 2.3409 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 2.9865 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 3.9661 -2.9254 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 9 1 0 11 10 1 0 M END
11,632
-0.321956
-0.073029
-0.03276
-6.985163
2.402765
9.387928
-16,037.669441
8,328
CCCCCCCCCCC/C=C/CCCCC(=O)O
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 7.1619 3.1943 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2284 2.9152 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 1.4349 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5065 0.5236 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 -0.9289 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 -1.7130 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 -3.2191 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7912 -3.5926 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -3.8268 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6841 -4.1238 -4.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4770 -5.4061 -3.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6754 -6.6760 -3.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8966 -7.6519 -4.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0947 -8.9198 -4.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4157 -9.0743 -6.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6559 -10.3983 -6.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 -10.5393 -7.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -11.8813 -8.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 -12.6704 -8.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -12.1739 -7.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 20 1 0 19 18 2 0 M END
11,634
0.452515
4.008007
2.728841
-6.623251
0.28572
6.908971
-23,316.058631
8,329
CC.CCCCCCC[C]CCCCCCCC
RDKit 3D 18 16 0 0 0 0 0 0 0 0999 V2000 9.0589 3.8346 -8.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 2.9021 -8.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 3.1702 -7.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 2.8843 -6.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 3.4293 -5.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 4.9513 -5.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 5.5837 -4.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 5.5546 -3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7915 4.8193 -3.0629 C 0 0 0 0 0 2 0 0 0 0 0 0 9.3851 5.1660 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 3.9309 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2728 3.6368 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 3.0435 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1717 1.5291 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2810 1.0108 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 1.4409 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5765 3.7725 -5.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5032 4.8520 -5.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 18 17 1 0 M RAD 1 9 3 M END
11,635
-0.626872
1.295213
1.223403
-5.077644
-1.605472
3.472173
-19,283.029285
8,330
CCCCCCCCCCCCCCCCCCCCCCCCCCC
RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 9.1251 -8.3294 18.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3876 -6.8550 18.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 -6.3586 17.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 -4.8644 16.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 -4.5094 15.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3154 -4.7401 16.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4506 -4.1376 15.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6532 -4.7663 14.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8717 -4.1289 12.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3699 -2.7299 12.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5636 -2.0606 11.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -2.7736 10.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9856 -2.9521 9.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7175 -1.6354 9.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0964 -1.7872 8.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0999 -1.8008 6.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4386 -2.9942 6.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1003 -4.3506 6.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4945 -5.5345 5.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7362 -5.4940 4.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2741 -6.7529 3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7554 -6.9784 3.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3310 -8.2016 2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8127 -8.4297 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3396 -9.5989 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -10.9879 2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2346 -12.1229 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 26 1 0 25 24 1 0 27 26 1 0 M END
11,636
0.045092
0.103567
0.045721
-7.896744
2.010921
9.907665
-28,916.078799
8,331
CF
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9035 0.0568 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 0.0569 0.0404 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 M END
11,638
-1.714086
-0.00011
-0.000008
-9.047786
2.878965
11.92675
-3,802.353566
8,337
CNO
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9286 0.0855 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 0.0753 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.2632 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 M END
11,647
-0.154464
0.60112
0.119275
-6.457262
2.236776
8.694038
-4,653.653108
8,338
C[Se]C
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.1395 -0.0131 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 0.1195 0.1254 Se 0 0 0 0 0 2 0 0 0 0 0 0 3.5529 -1.0750 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 M END
11,648
-0.962974
-0.847575
-1.06542
-5.638199
0.47892
6.117119
-67,514.65805
8,339
C=C(Br)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9772 -0.0994 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -0.0994 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.4962 1.4890 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -0.6950 -1.5082 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 4 2 1 0 M END
11,652
-1.427447
-0.000043
-0.000037
-7.132104
-1.229955
5.902149
-142,183.434076
8,340
C[CH]Br
RDKit 3D 4 2 0 0 0 0 0 0 0 0999 V2000 0.3596 -0.3025 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -0.3335 -1.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9092 -0.6879 1.8946 Cl 0 0 0 0 0 15 0 0 0 0 0 0 2.9653 -1.3045 -0.4277 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 M RAD 1 2 2 M END
11,654
-4.170366
0.383111
-5.663911
-6.745702
-3.638162
3.10754
-84,698.556162
8,342
CC(C)(Br)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9839 -0.1323 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.0724 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.3388 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 -0.9684 1.6352 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -1.0895 -1.6004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 M END
11,658
-1.423254
2.01034
-0.079087
-7.43415
-1.276214
6.157936
-143,287.098872
8,343
Br[C]Br
RDKit 3D 5 2 0 0 0 0 0 0 0 0999 V2000 1.3236 0.2736 0.2928 C 0 0 0 0 0 2 0 0 0 0 0 0 1.3163 1.8802 -1.9599 Cl 0 0 0 0 0 15 0 0 0 0 0 0 1.3161 -1.3495 2.5338 Cl 0 0 0 0 0 15 0 0 0 0 0 0 0.1101 0.9786 0.7995 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.4197 -0.2054 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 5 1 1 0 M RAD 1 1 3 M END
11,659
0.121432
0.133168
0.103569
-7.172921
-5.61643
1.556491
-166,149.833733
8,344
CC(C)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9415 -0.0329 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 0.0248 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 1.4299 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -0.6724 1.6624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.0154 -1.2803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 M END
11,660
-1.451484
2.038092
-0.237394
-8.073618
-0.293883
7.779735
-28,254.518898
8,347
ClSC(Cl)(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1085 0.0914 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -1.5402 -0.6176 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -1.7325 -2.5414 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 0.2088 1.5774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 1.4543 -1.0961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.1454 -0.0640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 4 1 0 2 1 1 0 3 2 1 0 5 1 1 0 M END
11,666
-0.246852
-0.056604
0.502237
-7.466804
-2.775561
4.691243
-61,961.292117
8,348
CCS(=O)(=O)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8819 0.0696 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 0.0546 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 1.2302 0.6493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 2.7140 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.6749 2.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 1.6118 0.8125 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 6 1 0 4 6 2 0 6 5 2 0 M END
11,667
-1.861035
-3.570622
-1.601769
-8.634172
-2.283035
6.351137
-29,605.934473
8,349
CCS(=O)(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0465 0.0151 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -0.0651 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 0.9943 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.1037 -2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.5619 -0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 1.3027 -0.9779 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 6 2 0 6 3 1 0 6 5 2 0 6 2 1 0 M END
11,668
0.358965
-3.234125
0.961937
-8.296751
0.854437
9.151189
-19,146.547941
8,350
C=C(C)C(C)(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.0668 -0.4780 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 0.0881 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 0.9518 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -0.3734 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.8829 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 0.3859 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.1421 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 7 1 0 4 2 1 0 5 4 1 0 6 4 1 0 M END
11,669
0.364322
-0.290996
-0.020701
-6.508963
0.838111
7.347074
-7,487.564936
8,351
CC(C)C(C)(C)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.8533 -1.2190 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.1201 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 0.1183 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 1.3485 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 2.6710 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 1.3896 2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 1.2447 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 7 1 0 4 6 1 0 5 4 1 0 M END
11,670
-0.773691
0.186789
-1.242932
-7.001489
1.823163
8.824652
-8,497.970685
8,352
CC(C)(O)C(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0489 -0.1409 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.1309 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.5824 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 1.2842 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 1.5236 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 2.2687 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -1.0229 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 7 1 0 3 2 1 0 4 5 2 0 6 4 1 0 M END
11,671
-1.462716
-0.51134
-3.142371
-7.453198
-0.089798
7.363401
-10,419.633046
8,353
CC(C)(C)[N+](=O)[O-]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0686 -0.0203 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 0.0588 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -0.1351 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.3503 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -1.1348 0.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -2.2204 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -0.9399 1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 7 1 0 6 5 2 0 M CHG 2 5 1 7 -1 M END
11,672
-1.216008
2.835722
-2.047932
-7.782456
-1.638125
6.144331
-9,876.674156
8,354
CC(C)(Cl)[N+](=O)[O-]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9170 -0.0938 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 0.0293 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.9858 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 0.4793 1.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.1368 2.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 1.1349 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -1.6158 -0.3507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 6 1 0 4 5 2 0 7 2 1 0 M CHG 2 4 1 6 -1 M END
11,673
-2.045788
0.742717
-2.840323
-8.277703
-2.310247
5.967457
-21,312.870157
8,355
CC(Cl)(Cl)[N+](=O)[O-]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0793 0.1185 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 0.0190 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.3020 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -2.0209 -1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -1.4982 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 1.3669 -0.7395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.0550 1.7710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 5 1 0 3 2 1 0 4 3 2 0 6 2 1 0 M CHG 2 3 1 5 -1 M END
11,674
-2.41019
1.57338
0.309069
-8.587913
-2.669437
5.918476
-32,748.799052
8,358
ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4075 0.0479 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 0.6505 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 1.9144 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.5345 2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 3.4074 0.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 2.2704 3.3983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 1.0889 0.6202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -0.6806 2.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -1.4278 -0.7272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.1840 -1.4158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 6 1 0 5 3 1 0 7 2 1 0 9 1 1 0 10 1 1 0 M END
11,677
0.824755
-0.04448
0.350071
-8.272261
-1.820442
6.451819
-90,783.482038
8,359
ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.3381 -0.6621 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -0.4304 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 1.1268 -2.6494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.7212 -3.1611 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -0.2966 -2.1468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -1.9842 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -1.9259 1.9350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -2.0758 0.5267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -3.5012 -0.4882 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 0.7560 0.4344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.6851 -0.5913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 10 1 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 8 1 0 6 7 1 0 9 6 1 0 11 1 1 0 M END
11,678
-0.103863
-0.116182
-0.074535
-8.378385
-1.997316
6.38107
-103,288.826809
8,361
CCC(C)(C)C(=O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.9318 -1.5091 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -0.0154 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.6826 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 2.1857 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 0.0577 2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.5476 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 0.0603 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 1.0341 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 5 1 0 4 3 1 0 6 7 2 0 8 6 1 0 M END
11,684
-3.160726
1.115613
-2.546641
-7.156594
0.353748
7.510342
-10,512.470381
8,364
CC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 2.1595 -0.8210 3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -0.6087 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -1.1533 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 0.3806 1.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6348 1.6290 2.0228 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9409 2.2521 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 1.1146 0.7879 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8683 -0.1967 0.9397 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9540 -1.2145 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -0.6671 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 0.1894 -1.4168 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2850 1.4705 -0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3760 2.3915 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 2.3164 -3.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 1.9356 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0527 2.7787 -3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 2.4730 -3.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 3.2620 -4.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9488 1.1147 -3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 0.5382 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 0.5445 -2.7004 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2935 -0.4736 -3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -0.9337 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 2.4801 2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.8562 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 25 1 6 4 2 1 0 4 5 1 0 6 5 1 0 7 8 1 0 7 6 1 6 8 4 1 0 8 23 1 1 9 8 1 0 11 10 1 6 10 9 1 0 11 12 1 0 12 7 1 0 12 13 1 6 14 13 1 0 15 14 1 0 15 21 1 0 16 15 2 0 17 16 1 0 17 19 1 0 18 17 2 0 19 20 1 0 21 22 1 6 21 20 1 0 21 11 1 0 5 24 1 6 M END
11,687
-1.670768
-3.612324
3.222734
-6.193311
-1.159205
5.034106
-30,454.124143
8,365
CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1267 -0.0901 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -0.0355 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.2553 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 2.2727 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.1482 -1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -0.0919 1.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -0.9185 2.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 0.6700 1.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -1.2066 -0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -1.7485 -0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -1.4666 -1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 4 1 0 3 2 1 0 5 3 2 0 6 8 1 0 6 7 2 0 9 10 1 0 9 2 1 0 11 9 2 0 M CHG 6 3 1 4 -1 6 1 8 -1 9 1 10 -1 M END
11,688
-3.469843
-0.125355
0.283264
-9.260034
-3.344279
5.915755
-18,865.192236
8,366
O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
RDKit 3D 27 31 0 0 0 0 0 0 0 0999 V2000 4.1941 -0.8545 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -0.6390 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -0.3723 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -0.3259 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.5399 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.8073 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.4286 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -0.5487 3.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -0.1482 1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -0.0576 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 1.3331 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.5297 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 2.8232 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 3.9413 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 3.7480 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 2.4677 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 5.2107 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 3.0749 -1.1120 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.5081 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -0.7825 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -1.1209 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -2.4775 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 -3.4634 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -3.1166 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 -1.7688 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -1.2842 -1.1632 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -4.0456 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 10 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 10 9 1 0 11 16 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 14 1 0 18 13 1 0 19 20 1 0 19 12 1 0 20 21 2 0 21 22 1 0 21 10 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 24 1 0 M END
11,689
2.293594
-2.268465
-3.985871
-6.302157
-1.507511
4.794646
-171,214.937772
8,367
BrC(c1ccccc1)(c1ccccc1)c1ccccc1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8300 -2.0700 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -0.7857 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 0.3286 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 0.1763 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -1.1269 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -2.2351 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 1.3814 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 1.3736 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 2.2227 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 2.2682 -3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 1.4706 -4.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 0.6366 -4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 0.5887 -2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 2.7154 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 2.9997 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 4.1839 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 5.1121 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 4.8362 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 3.6480 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 1.1658 0.8197 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 14 1 0 7 20 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END
11,692
-2.108433
0.277028
-1.739147
-6.54978
-1.597308
4.952472
-89,986.242725
8,368
C[C@H]1CC(=O)[C@](C)(N2CCCCC2)CN1C
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6829 -0.4326 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.2036 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1835 -0.8844 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -1.5416 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -2.7154 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -0.5773 -2.5406 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0813 0.5285 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 1.1605 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 2.2500 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -1.3013 -3.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -0.0075 -2.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 0.9886 -3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 1.7098 -3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 0.7127 -3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -0.3932 -2.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -1.0257 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 2 0 6 10 1 6 6 11 1 0 6 7 1 0 6 4 1 0 7 8 1 0 8 9 1 0 8 2 1 0 11 16 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 15 1 0 16 15 1 0 M END
11,695
1.227914
2.379249
-0.171611
-5.439556
-0.370075
5.069481
-18,899.525521
8,371
COP(=O)(OC)N1CCOCC1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2168 0.4452 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 1.7649 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 3.0339 1.4728 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 4.2398 1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 3.0238 0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 3.7172 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 5.1718 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 5.2469 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 4.6638 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 3.1892 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 2.5789 2.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 2.9507 4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 11 1 0 5 6 1 0 5 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 10 5 1 0 11 12 1 0 M END
11,698
-1.955896
-2.918189
0.686136
-6.122562
1.640847
7.763408
-25,418.385041
8,372
CC(C)(C=O)CO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8163 0.0360 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -0.0616 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 1.0473 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -1.4593 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -1.6256 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.1843 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -0.5302 -2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 M END
11,699
-2.45447
1.678631
0.484003
-6.963393
-1.001379
5.962014
-9,441.882639
8,373
COP(=O)(OC)O[P@](=O)(OC)N(C)C
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.6753 2.9189 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 1.8812 2.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.5481 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 2.2599 1.8807 P 0 0 1 0 0 0 0 0 0 0 0 0 2.8570 1.1152 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 3.3720 0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 4.1349 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 3.2572 3.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 2.9699 4.7327 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 2.7043 5.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 1.7719 5.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 1.7133 4.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 4.3280 5.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 4.7409 6.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 6 1 6 4 2 1 0 4 8 1 0 5 4 2 0 7 6 1 0 8 9 1 0 9 11 1 0 9 13 1 0 9 10 2 0 12 11 1 0 13 14 1 0 M END
11,700
1.406521
2.869166
0.368821
-6.661347
1.134715
7.796062
-37,783.147149
8,374
CC(C)(CC(=O)O)C(=O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0265 0.5581 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 0.0380 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 1.1760 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.4771 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -0.7154 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 0.0164 2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 -1.7861 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -1.1164 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -2.2472 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -0.8414 -2.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 2 0 7 5 1 0 8 9 2 0 8 2 1 0 10 8 1 0 M END
11,701
-4.227986
2.915113
-3.271566
-7.066797
-0.6694
6.397397
-14,573.797304
8,377
CCO[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)SCC
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.6788 0.3160 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 0.3447 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -1.0252 -0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -1.2892 0.3993 P 0 0 1 0 0 0 0 0 0 0 0 0 4.6359 -0.3594 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -2.7867 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -3.9881 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -4.1195 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -5.3806 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -6.4848 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -6.3627 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -5.1030 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -7.8126 -1.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -7.8891 -2.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -8.7719 -0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -1.4236 -0.8902 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4994 -1.0692 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 -0.7416 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 16 1 0 4 6 1 0 4 5 2 0 7 6 1 0 7 12 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 10 1 0 13 15 1 0 14 13 2 0 16 17 1 0 18 17 1 0 M CHG 2 13 1 15 -1 M END
11,705
1.091526
4.57041
-0.517635
-7.230065
-2.402765
4.8273
-42,446.696425
8,381
BrC=C(Br)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1050 0.0214 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -0.7230 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -1.8226 2.1744 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -0.7087 0.8442 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.1432 -0.1733 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 0 5 1 1 0 M END
11,712
-0.28288
0.435233
-0.519707
-6.998768
-1.453088
5.54568
-212,205.840283
8,385
C=C[C@H](C)O
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.9097 0.1470 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -0.1717 -0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7229 -1.5816 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.4684 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 0.1019 -1.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 2 0 5 2 1 0 M END
11,716
-1.252461
-0.833889
0.488992
-6.971557
0.473478
7.445035
-6,324.736097
8,386
C[C@H](S)CN
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.8879 0.0481 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -0.0162 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9200 -1.4391 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 -1.5205 -0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 1.1925 -1.4083 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 4 1 0 3 2 1 0 5 2 1 0 M END
11,717
-1.224821
-1.76551
-0.774705
-6.288551
0.715659
7.004211
-15,583.140987
8,387
OCC(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0570 -0.0440 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 0.4218 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 0.2292 -1.3242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 2.1162 -1.6583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 0.0132 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 4 2 1 0 M END
11,718
0.826711
-2.643725
-0.240406
-7.95933
-0.378238
7.581092
-29,230.933237
8,388
CNC(N)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0532 0.1461 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.0056 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -1.2163 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -1.3023 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -2.3270 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 M END
11,719
-3.744232
0.624541
0.738959
-6.552502
1.551049
8.10355
-7,199.259554
8,389
COC(C)C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9649 -0.0707 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 0.1169 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 0.9459 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.7394 1.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 0.6590 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 M END
11,721
0.717308
-0.52051
-0.768423
-6.721212
2.36739
9.088603
-6,358.235888
8,390
COC(N)=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.6039 0.7010 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 0.2987 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 0.7919 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 1.5165 -1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 0.3825 -1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 M END
11,722
1.060073
-1.927718
0.851191
-7.259998
1.474857
8.734855
-7,739.934343
8,391
CCN(C)C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 2.7323 1.0467 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -0.0130 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.3388 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -2.3607 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -1.3930 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 5 1 0 4 3 1 0 M END
11,723
0.150945
0.1263
-0.489418
-5.621872
2.340179
7.962051
-5,817.485334
8,393
CC1CCC1
RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 0.8703 0.0212 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 0.0094 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.1223 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 0.0361 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -1.0766 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 5 1 0 3 4 1 0 5 4 1 0 M END
11,725
0.026861
-0.001835
-0.078633
-7.774293
2.432698
10.206991
-5,347.809709
8,394
C[C@H](Br)C(=O)O
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.9020 -0.2986 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -0.1566 -0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9537 -1.4363 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -2.4626 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.3892 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.5018 -1.0741 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 5 3 1 0 6 2 1 0 M END
11,729
-0.950586
2.300246
-0.621787
-7.692659
-1.083013
6.609645
-77,325.716102
8,395
FC(F)=C(F)Br
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9726 0.0724 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.2141 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 1.2467 0.1842 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 2.8529 0.5118 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -1.0699 -0.2886 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.0469 -0.0798 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 1 1 0 6 1 1 0 M END
11,730
0.371978
0.065603
0.0134
-6.93074
-0.712938
6.217801
-80,261.283928
8,396
CC(C)[C@@H](C)N
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.0488 0.1450 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -0.0351 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -1.2029 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -0.1784 -1.5124 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5876 -0.0043 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -1.4320 -2.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 4 5 1 1 6 4 1 0 M END
11,731
1.279973
0.014856
-0.467536
-6.247734
1.940172
8.187906
-6,887.543095
8,400
C=C(Cl)C(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8830 0.0619 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 0.0264 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.9054 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 1.3335 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 1.2216 2.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 -0.9831 -0.9364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 5 1 0 4 3 2 0 6 2 1 0 M END
11,735
-4.304631
-1.460818
0.330649
-7.817831
-1.812278
6.005553
-19,775.579891
8,402
CN(C)C(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0361 0.0348 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -0.2302 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 0.7505 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.9209 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -0.8330 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -1.7122 -1.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 4 1 0 M END
11,737
-3.445105
-0.528061
0.98462
-6.321205
1.420434
7.741639
-8,268.899867
8,406
Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.1657 0.8848 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 1.6409 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 1.1659 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -0.0846 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 -0.8168 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -0.3594 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -2.4198 -0.1830 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -3.2591 -1.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -2.8580 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -2.0750 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.6416 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -1.3864 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -1.5636 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 -2.0121 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 -2.2668 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 -2.1515 -3.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 1.9403 1.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 17 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 9 2 0 8 7 2 0 10 7 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 14 1 0 M END
11,741
-1.896608
3.876714
-0.760275
-5.8314
-1.053081
4.778319
-30,546.887111
8,407
CC(C)(c1ccccc1)c1ccc(O)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 1.2196 -0.1963 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 0.5519 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -0.5145 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.3664 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.2406 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 2.9633 -2.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 2.8339 -3.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 1.9754 -3.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.2485 -2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 1.4986 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 2.6385 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 3.5027 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 3.2446 3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 2.1188 3.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2621 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 4.0541 4.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 10 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 16 1 0 14 13 1 0 15 14 2 0 M END
11,742
-1.008034
0.613854
-0.326156
-5.730718
-0.040817
5.689901
-17,862.961522
8,410
O=C(O)[C@@H](Br)CBr
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.3035 -0.4996 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.3632 -1.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7418 -1.7422 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.3974 -1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.1524 -3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.4719 -2.3118 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 1.2305 0.9114 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 2 6 1 6 M END
11,746
-1.197966
0.792079
-0.726114
-7.915792
-1.387781
6.528011
-147,348.073052
8,412
COC(=O)C(C)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8643 -0.5651 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.2451 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 0.6238 1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -1.1288 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -1.9770 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -0.8392 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -1.6118 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 6 1 0 4 2 1 0 5 4 2 0 7 6 1 0 M END
11,748
0.530711
-1.042443
-0.782069
-6.933461
-2.002758
4.930703
-10,386.664143
8,413
CC[C@@H](C)[N+](=O)[O-]
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 3.3269 -0.7581 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.0977 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.3553 -1.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6645 0.4972 -2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -0.2854 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 -1.3250 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.8124 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 5 7 1 0 6 5 2 0 M CHG 2 5 1 7 -1 M END
11,749
-3.672193
0.084052
0.375456
-7.834158
-1.687106
6.147052
-9,876.637609
8,414
CC[C@H](Cl)[N+](=O)[O-]
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0836 0.6814 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -0.1226 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -1.5381 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6306 -2.1643 -0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -2.5472 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -2.1604 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -2.5763 0.4581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 7 1 1 4 3 1 0 4 5 1 0 6 4 2 0 M CHG 2 4 1 5 -1 M END
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CC(C)C(O)C(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9788 -0.4522 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -0.5613 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -1.8629 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 0.7046 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 0.8155 2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 2.1526 3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 0.6536 3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 0.8619 0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 4 1 0 M END
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RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.4475 0.3776 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.0793 0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9998 -1.3546 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -2.6029 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -2.8880 -0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3453 -1.6399 -1.8055 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6385 -0.3182 -1.0458 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1492 -0.1589 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 0.7262 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 1.0677 0.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6264 1.2459 2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.5702 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -2.4629 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -3.9091 -2.0136 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7358 -4.1439 -1.6438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6172 -4.4094 -2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -5.2083 -3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -5.4528 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -5.0104 -2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -5.7183 -5.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -5.5537 -5.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -5.4051 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 1 12 13 1 0 6 12 1 1 14 13 1 6 14 15 1 0 15 5 1 0 15 22 1 1 16 15 1 0 17 16 1 0 18 17 2 0 18 19 1 0 19 14 1 0 20 17 1 0 21 20 2 0 M END
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CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 13.8633 -11.6791 14.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4129 -11.9129 12.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 -12.2565 11.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2981 -10.7451 12.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6126 -9.3765 12.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5734 -8.2975 11.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0425 -6.8440 11.7418 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1772 -5.8616 11.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6830 -6.6143 11.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0506 -5.2278 11.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8734 -4.3978 10.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7413 -5.1356 9.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5667 -6.6325 9.4405 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5810 -7.4441 8.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4166 -7.1771 7.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 -5.6799 6.7217 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5551 -4.8047 7.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8313 -3.3167 7.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0214 -3.0040 5.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2211 -3.9158 4.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3359 -5.4188 5.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6160 -5.9398 4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7053 -5.5905 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5476 -4.0975 2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2983 -3.4502 2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3551 -3.4734 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0841 -6.1352 4.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 -7.1466 9.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 6 9 10 1 6 9 7 1 0 11 10 1 0 12 13 1 0 12 11 1 1 13 28 1 1 13 9 1 0 14 13 1 0 15 14 1 0 16 15 1 6 16 17 1 0 17 12 1 0 17 18 1 1 19 18 1 0 20 21 1 0 20 19 2 0 21 27 1 6 21 16 1 0 22 21 1 0 23 22 1 0 24 23 1 0 24 26 1 0 25 24 2 0 26 20 1 0 M END
11,754
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8,420
CCC([N+](=O)[O-])[N+](=O)[O-]
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.8484 -1.2128 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 0.2264 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 0.4596 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.8077 -1.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 2.7898 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 1.7896 -2.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 0.4851 -1.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.5078 -2.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 0.4763 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 4 2 0 7 3 1 0 7 9 1 0 8 7 2 0 M CHG 4 4 1 5 -1 7 1 9 -1 M END
11,757
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CC(C)N(N=O)C(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.0165 2.8587 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 1.5657 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.5802 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 0.3379 1.9178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.2491 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -1.2322 3.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 0.7854 4.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -0.3295 0.8072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -1.3950 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 3 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 2 0 8 4 1 0 M END
11,758
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O=[N+]([O-])c1c(Cl)cccc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2106 -0.7010 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -1.4114 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -0.7198 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 0.6732 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 1.3787 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.6901 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 3.1198 -0.2277 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 1.4047 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.7411 0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 1.6112 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -1.5980 -0.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 8 9 1 0 10 8 2 0 M CHG 2 8 1 9 -1 M END
11,759
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Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8516 -0.0804 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -0.1113 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.3208 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -1.3454 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -0.1597 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 1.0510 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.0687 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 -2.6109 0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -3.6173 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -2.5715 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -2.5592 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -2.8525 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -3.1343 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 11 1 0 4 3 1 0 4 8 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 9 1 0 10 8 2 0 11 12 1 0 13 11 2 0 M CHG 4 8 1 9 -1 11 1 12 -1 M END
11,761
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RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 1.7231 0.5229 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -0.8867 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -1.4875 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.7098 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.7188 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 1.3054 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 1.5099 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 0.9273 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -0.4853 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -1.3125 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -2.7992 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -3.4314 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -4.8362 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -5.5991 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -5.0066 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -5.7839 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -5.1959 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -3.7946 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.0110 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -3.5854 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -2.7531 2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 -1.0713 1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 10 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 9 22 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 12 21 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 11 1 0 M END
11,762
-0.780961
2.809343
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8,426
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0811 -0.1006 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -0.2374 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -1.4761 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.5799 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -0.4176 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.8267 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 0.9064 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -0.4599 0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -1.4789 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 0.5462 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 -2.9163 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -3.6874 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -3.1207 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -2.7122 -0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -2.8514 0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -3.4907 -1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 7 6 1 0 8 9 1 0 10 8 2 0 11 4 1 0 11 12 1 0 13 11 2 0 14 3 1 0 14 15 1 0 16 14 2 0 M CHG 6 8 1 9 -1 11 1 12 -1 14 1 15 -1 M END
11,763
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c1ccc(-c2c3ccccc3cc3ccccc23)cc1
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 -1.4754 -0.0426 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -0.2319 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.1617 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 0.0979 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 0.2857 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 0.2159 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 0.1734 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.4163 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 2.6322 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 3.8226 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 3.8847 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 2.7475 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.4841 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 0.3173 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -0.9189 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -2.1110 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -3.3170 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -3.3999 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -2.2815 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -0.9980 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 1 0 7 4 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 15 20 1 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 7 2 0 M END
11,766
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