Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
6,751
FCCOc1ccc2ccccc2c1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 3.6616 0.3493 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.9780 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -1.2488 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -0.2060 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -0.4512 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.5825 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 1.9120 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 2.1700 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 1.1360 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 1.3800 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 0.2394 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 1.2530 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 0.5593 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 1.5229 0.2360 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 8 1 0 11 6 1 0 11 12 1 0 13 12 1 0 13 14 1 0 M END
9,463
0.670055
0.14115
0.014888
-5.564728
-1.014985
4.549744
-17,386.870369
6,752
O=C(CF)Nc1ccc2ccccc2c1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5560 0.9924 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -0.4207 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -1.1863 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -0.5783 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -1.3548 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -0.7343 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 0.6856 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 1.4513 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 0.8509 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 1.6122 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -1.4338 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -2.7790 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -3.6611 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -3.1639 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9621 -2.0485 -0.3800 F 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 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 9 4 1 0 10 1 1 0 11 12 1 0 11 6 1 0 12 13 2 0 14 12 1 0 15 14 1 0 M END
9,464
-1.202147
1.517358
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-5.662689
-1.080292
4.582397
-18,861.200792
6,753
N[C@@H](Cc1ccccc1F)C(=O)O
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -1.9459 -1.5916 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -2.3817 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -2.8059 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -2.4217 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -1.6305 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -1.2237 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -1.2337 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -2.3798 -0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1595 -2.8551 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -2.6911 -3.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -3.4791 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.9317 -0.8212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -2.8326 2.1685 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 13 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 11 1 0 9 8 1 0 10 9 2 0 8 12 1 6 M END
9,465
-2.534436
0.338192
2.595056
-6.745702
-0.767361
5.978341
-17,796.694524
6,754
CCCCN(CCCC)C(=O)CF
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 9.2285 1.4833 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 1.6703 2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 3.0338 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 3.2271 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 4.5174 0.7287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 4.6211 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 4.9180 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 6.3336 2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 6.5943 3.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 5.6010 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 6.6764 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 5.4117 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0767 6.6228 -0.0900 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 6 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 11 10 2 0 12 10 1 0 13 12 1 0 M END
9,466
-0.370494
-4.863434
1.459384
-6.519848
0.612256
7.132104
-16,950.705991
6,755
CCCN(CCC)CCOC(=O)c1ccc(F)cc1
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.9217 2.8023 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 1.5664 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.6330 -2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.5051 -1.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.5529 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -2.4885 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -3.4008 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -1.0072 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.8759 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -2.1677 -3.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -3.2700 -4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -4.0264 -4.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 -3.4420 -5.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -4.5525 -6.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -4.7511 -7.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2428 -3.8243 -7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4082 -2.7127 -6.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -2.5257 -5.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0978 -4.0114 -8.4590 F 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 7 1 0 8 9 1 0 8 4 1 0 10 9 1 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 16 1 0 M END
9,468
-0.114889
1.307523
0.304169
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4.364706
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6,756
O[C@H](CNc1ccccn1)c1ccccc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -2.5426 -2.8132 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.6482 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -2.0760 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -1.6542 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -1.8234 2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -2.4024 3.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -0.9804 1.0789 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8599 0.5157 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.2184 0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.3112 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 2.2469 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 2.2840 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 1.4010 -3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 0.5204 -3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.4643 -1.7542 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -1.1019 2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 16 1 1 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 M END
9,470
0.944468
3.184586
-1.014845
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5.292614
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6,757
O=C(OCCCCF)c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9842 -1.1741 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 0.0442 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 0.4659 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -0.3293 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -1.5508 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.9692 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 0.1741 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.2368 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -0.6869 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -0.2820 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 -0.6607 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -2.1649 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -2.5166 -3.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4456 -2.1201 -4.1222 F 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 6 1 0 7 9 1 0 7 4 1 0 8 7 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 M END
9,471
-1.511077
-2.026332
1.392069
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5.801467
-18,430.315932
6,759
CC(=O)OCc1ccc2c(c1)OCO2
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 6.6442 0.6003 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.7863 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 0.4399 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 1.3941 1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 1.6627 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 3.0166 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 4.1565 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 5.3760 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 5.4950 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 4.3967 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 3.1465 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 6.8116 -1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 7.5449 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 6.6153 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 7 2 0 6 5 1 0 8 14 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 9 1 0 12 13 1 0 13 14 1 0 M END
9,473
-1.096169
1.407899
0.804111
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5.518469
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6,760
Fc1cc(F)c(F)cc1F
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7642 1.1761 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 1.2384 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 0.0707 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -1.1746 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -1.2369 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -0.0692 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -0.1590 -0.0119 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -2.4262 -0.0078 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 0.1605 -0.0080 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 2.4277 -0.0107 F 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 9 1 0 3 4 1 0 5 4 2 0 5 8 1 0 6 5 1 0 7 6 1 0 10 2 1 0 M END
9,474
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5.959293
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6,761
CCCC[C@H](N)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.3100 0.1623 -2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 0.0783 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 0.9019 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 0.8097 -2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 1.6051 -3.5971 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9070 1.0462 -5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -0.1287 -5.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 1.9835 -5.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 3.0666 -3.6439 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 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 5 9 1 6 M END
9,475
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3.171657
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0.419055
7.246392
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6,763
CCO[PH]([S])(CC)Oc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.9696 -2.2226 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.7807 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -1.1985 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -2.0698 -1.6328 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -3.6851 -2.5960 S 0 0 0 0 0 1 0 0 0 0 0 0 5.0990 -0.7848 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -0.2753 -3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -2.2932 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -2.9885 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 -4.3684 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -5.0643 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 -4.3807 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 -3.0040 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 -2.3099 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4199 -0.5880 0.5129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2219 -5.2054 0.4004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5483 -6.7865 -0.4925 Cl 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 4 8 1 0 6 4 1 0 7 6 1 0 8 9 1 0 9 14 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 12 16 1 0 14 13 1 0 14 15 1 0 17 11 1 0 M RAD 1 5 2 M END
9,477
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Cc1cc(C(=O)NNCc2ccc(N(C)C)cc2)no1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0114 1.4900 3.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 1.9801 3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.1892 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 2.6687 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 2.7411 3.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 2.3055 4.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 3.0545 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 2.9060 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 3.5585 2.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 3.8246 1.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 5.1686 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 5.3674 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 5.5573 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7541 5.7353 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0577 5.7324 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1758 5.5186 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0502 5.3466 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 5.9410 -2.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0298 5.9204 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4987 5.6889 -2.0550 C 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 2 0 4 5 2 0 5 6 1 0 7 9 1 0 7 4 1 0 8 7 2 0 10 9 1 0 11 10 1 0 12 17 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 20 1 0 18 15 1 0 19 18 1 0 M END
9,478
-0.102559
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3.926603
-24,863.332127
6,765
C[Si](F)(F)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0114 0.5079 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -0.0110 0.0371 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.2527 -1.2318 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -0.7705 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.6661 -3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -3.0410 -3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -3.5175 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -2.6195 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 1.3037 -0.2296 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -0.6396 1.4660 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 10 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 9 2 1 0 M END
9,479
-1.561098
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6.26134
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6,767
FC(F)(F)c1ccc(Cl)c(Cl)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4017 -0.0493 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 1.1851 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 1.2558 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 0.0747 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -1.1588 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -1.2207 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.5776 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -2.4971 -0.1406 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -3.2532 -1.2536 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -3.3369 0.9146 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 0.1092 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 2.8222 0.0593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 12 1 0 4 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 1 0 7 6 1 0 7 10 1 0 9 7 1 0 M END
9,481
-1.102434
0.830201
0.024007
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5.92664
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6,768
CN(C)c1ccc([N][N]c2cccc(C(F)(F)F)c2)cc1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0635 1.5801 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 0.4509 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 0.4169 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -0.6033 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.6038 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -1.6589 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -2.7700 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -2.7770 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.7251 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -3.8887 1.5042 N 0 0 0 0 0 2 0 0 0 0 0 0 6.2642 -3.8616 2.5537 N 0 0 0 0 0 2 0 0 0 0 0 0 7.0847 -5.0017 2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 -4.9926 3.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 -6.0620 4.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7923 -7.1513 3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 -7.1628 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -6.1001 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0168 -8.3713 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2595 -8.9016 1.1633 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 -9.3559 1.7136 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -8.0888 -0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 10 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 20 1 0 18 16 1 0 19 18 1 0 21 18 1 0 M RAD 2 10 2 11 2 M END
9,482
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5.758426
0.194613
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6,770
[H]/N=C(/N)N(CC(C)C)CC(C)C
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.2221 -3.9697 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -3.3158 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.3238 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -1.8958 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 -1.1404 0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -0.2043 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 1.2692 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.4024 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 2.0298 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 -1.3581 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9386 -0.7870 1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -2.2790 2.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 -0.0345 1.2585 H 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 5 10 1 0 6 7 1 0 6 5 1 0 7 8 1 0 7 9 1 0 10 11 2 0 10 12 1 0 13 11 1 0 M END
9,485
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7.09945
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6,771
[H]/N=C(/N)N(Cc1ccccc1)Cc1ccccc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.8359 1.6055 3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 2.0402 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 1.4757 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 0.4730 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 0.0421 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 0.6039 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -0.0881 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -1.3076 -0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -2.5613 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -3.0453 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -3.7400 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -4.2352 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -4.0324 -3.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -3.3328 -3.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -2.8432 -2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -1.3053 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 -2.2966 -0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -0.0481 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.1150 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 9 1 0 10 11 2 0 10 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 16 18 1 0 16 8 1 0 17 16 2 0 19 17 1 0 M END
9,487
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1.119399
1.279924
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5.526632
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6,774
[H]/N=C(/N)N(CCCC)CCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 11.8508 1.9811 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 1.5405 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 2.2523 -2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 1.8181 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 2.4640 -2.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 3.3570 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 2.7218 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.5563 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 0.9739 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 2.0279 -4.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 1.0160 -4.7902 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 2.7939 -4.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8527 0.4401 -4.1280 H 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 6 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 11 10 2 0 11 13 1 0 12 10 1 0 M END
9,496
0.212915
2.095761
2.184174
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1.621799
7.221902
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6,775
C/C(=N\O)c1ccc(F)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.6666 -1.5265 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -0.1083 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 0.6657 0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 0.0560 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 0.4735 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 1.7960 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 2.3439 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 1.5625 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 0.2562 -3.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -0.2807 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 2.0914 -4.6429 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 5 1 0 11 8 1 0 M END
9,497
-0.400242
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5.072202
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6,776
O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4588 -1.8324 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -1.0615 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -0.5263 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -0.2351 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.5574 0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.7603 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 1.6784 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 1.9031 2.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 2.3668 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 1.8748 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 2.5622 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 3.7457 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 4.2563 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 3.5529 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 4.4780 -3.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 3.9981 -4.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 5.5263 -3.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -0.9740 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 18 1 0 5 4 2 0 5 6 1 0 7 6 1 0 7 8 2 0 9 14 1 0 9 7 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 15 17 1 0 15 12 1 0 16 15 2 0 M CHG 2 15 1 17 -1 M END
9,498
-5.11001
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2.917582
-6.655905
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4.092592
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6,777
O=C(NN=C1CCCCC1)c1ccc([N+](=O)[O-])cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0666 2.2534 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.5892 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.2714 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -0.6543 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -1.8564 0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.7506 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 -4.0926 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -4.8405 1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -4.6158 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -3.8582 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -4.4607 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 -5.8197 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -6.5982 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 -5.9889 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 -6.4552 1.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 -5.7481 1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -7.6553 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -0.0321 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.2961 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 2 1 1 0 3 4 1 0 3 2 1 0 4 18 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 12 15 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 16 1 0 17 15 2 0 18 19 1 0 M CHG 2 15 1 16 -1 M END
9,499
3.621308
6.581427
-1.195164
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4.068102
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6,779
CN(C)C(=O)Nc1cccc(F)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.6939 -0.9337 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.2498 0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 -0.1144 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 0.0993 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 0.6493 -1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.2141 -2.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 0.0563 -3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 0.7548 -4.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.9652 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 0.5221 -6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -0.1715 -5.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -0.4046 -4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 1.6389 -6.1220 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 9 1 0 M END
9,501
-3.704347
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3.303139
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6,781
CNC(=O)Oc1cc(C(C)C)cc(C(C)C)c1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.3443 0.7047 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 0.1513 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.8676 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 0.2058 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 1.4241 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 1.4867 -3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 0.2965 -3.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -0.9146 -3.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -0.9697 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -2.1345 -4.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -2.4506 -4.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -1.7501 -4.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -3.6762 -5.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -4.3337 -6.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 2.8274 -3.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 2.9189 -4.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 3.1254 -5.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 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 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 6 1 0 16 15 1 0 17 15 1 0 M END
9,503
-1.405069
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-6.114398
0.171432
6.28583
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6,782
O=C(CF)Nc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7026 -0.7667 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 0.5126 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.0871 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 0.3615 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.9249 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -1.4831 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.8640 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 2.0682 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 2.9742 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 2.2474 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 1.1308 -0.8488 F 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 6 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END
9,504
1.008824
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0.620317
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6,783
[H]/N=C(/N)N(C)Cc1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0239 -1.4260 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -0.3254 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.7132 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -1.3388 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -2.7072 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -3.2811 -3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -2.4875 -4.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -1.1190 -3.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -0.5488 -2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 0.9227 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 1.2055 0.8822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 1.9637 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 0.3648 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 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 11 2 0 11 13 1 0 12 10 1 0 M END
9,506
1.887325
-1.621397
-0.196643
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5.747045
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6,784
Cc1cc(C)[nH]c(=O)n1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8612 -0.0896 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.0563 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 1.2500 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 1.2146 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 0.1068 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -1.1196 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.2054 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -1.0801 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 2.5080 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 3 2 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 6 1 0 9 4 1 0 M END
9,508
-5.634455
2.902374
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-6.234128
-1.349685
4.884444
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6,786
FC(F)CNc1cccc(Cl)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9964 1.4257 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 1.3888 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.1562 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -1.0274 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -0.9566 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.2602 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -2.4555 0.3444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.0530 -0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 1.1631 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 0.7906 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -0.3409 -1.5542 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 1.7995 -1.3354 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 3 1 0 9 10 1 0 9 8 1 0 11 10 1 0 12 10 1 0 M END
9,510
0.951723
1.680895
0.148483
-5.836842
-0.307489
5.529353
-27,872.412948
6,789
c1ccc(CCN2CCCCC2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.1827 -0.6442 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -1.2382 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -2.6396 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -2.6840 0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -2.1099 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.6867 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -2.1837 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -2.8707 2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -2.4000 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -3.0839 4.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -2.6305 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -1.4781 6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -0.7862 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -1.2451 4.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 7 1 0 5 4 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 M END
9,513
-0.138534
0.66425
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-5.338874
0.136057
5.474931
-15,281.249361
6,790
CN(C)C(=O)Nc1ccc(F)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6953 0.4744 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.8108 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.8752 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -2.0051 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 -3.0830 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.8773 -0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -2.8939 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -4.2365 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.1697 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 -4.7692 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -3.4476 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -2.5160 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 -5.6820 -1.2136 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 4 5 2 0 6 4 1 0 7 6 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 7 1 0 13 10 1 0 M END
9,514
-0.806482
5.015239
-0.655177
-5.651805
-0.114288
5.537517
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6,791
COc1ccc(NC(=O)CF)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0206 -0.2907 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -1.4774 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -1.5649 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.5671 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -0.7545 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -1.9480 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -2.9478 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -2.7610 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -2.2100 2.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 -1.4135 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 -0.2859 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.0489 3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 -3.3319 3.7041 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 1 0 10 12 1 0 11 10 2 0 12 13 1 0 M END
9,515
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6,793
O=C(CCCCCCCF)OCCF
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.6919 -0.6321 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -0.6254 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -0.8031 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -0.8012 3.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -0.9655 4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 -1.0263 3.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -1.0316 5.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.1730 6.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -2.6164 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -3.3622 7.4569 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -0.4618 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.4665 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -0.2646 -2.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 0.9652 -2.2710 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 7 1 0 6 5 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 1 1 0 12 11 1 0 13 14 1 0 13 12 1 0 M END
9,517
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7.738918
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6,794
CCOC(=O)CCCCCCCF
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.8630 -0.7640 3.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 0.7394 3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 1.0711 2.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 1.1862 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 1.0473 4.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 1.4828 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 1.9480 3.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 3.3491 3.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 3.8076 4.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 5.2069 4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2604 5.6596 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1909 7.0464 6.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4353 7.3967 6.7114 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 7 1 0 6 4 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END
9,518
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6,795
O=C(CF)CCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.8064 -0.4915 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.5331 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -0.0632 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 0.9360 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 2.1035 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.4303 2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -0.9111 2.5206 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 0.0962 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -0.9293 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -1.9617 -0.8619 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 2 0 4 6 1 0 7 6 1 0 8 1 1 0 9 8 1 0 9 10 1 0 M END
9,519
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0.210489
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6.280388
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6,796
COC(=O)CCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.8146 2.5843 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 1.4821 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 0.2723 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 0.1086 2.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -0.8203 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -2.1538 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -2.1317 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -3.4756 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 -3.4744 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -3.2047 -0.8135 F 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 1 0 5 3 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 M END
9,520
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0.566507
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6,797
CC(C)(CCCCF)CCC(=O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 0.9930 0.2023 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.1834 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 0.8671 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 0.9083 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 2.3905 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 2.9697 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 4.4254 2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 4.5555 2.7543 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -1.2763 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -2.2239 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -3.6277 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -3.9774 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -4.5213 -2.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 9 1 0 11 12 2 0 13 11 1 0 M END
9,527
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2.370888
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0.329258
7.69538
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6,798
FC(F)(F)COCC(F)(F)F
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.5764 -0.7627 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -0.9129 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -0.0049 -0.8916 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -2.1392 -0.5788 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.7542 -0.1335 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -0.8803 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -2.1834 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.4992 3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -1.6279 3.7985 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 -2.4746 3.7776 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -3.7367 3.3182 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 7 1 0 7 8 1 0 8 11 1 0 8 10 1 0 8 9 1 0 M END
9,528
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1.591866
9.70358
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6,799
CCOCC[PH]([S])(S)c1ccc(C)cc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.7069 4.3347 4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 3.5400 3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 3.7383 1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 3.0315 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 3.2177 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5268 2.4332 -0.6539 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 0.5921 0.0309 S 0 0 0 0 0 1 0 0 0 0 0 0 6.7979 2.6081 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 3.8661 -3.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9456 3.9696 -4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 2.8324 -5.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 1.5810 -4.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 1.4644 -3.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3493 2.9462 -6.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 3.8622 0.1095 S 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 8 1 0 6 5 1 0 6 7 1 0 6 15 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 11 1 0 M RAD 1 7 2 M END
9,529
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2.844343
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4.966078
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6,800
CCOC(=O)CC(=O)CCCCCF
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 7.9183 0.8485 -2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9036 -0.4174 -3.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 -1.4241 -2.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5828 -2.2170 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7441 -2.1692 -1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 -3.1860 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -2.8670 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 -1.8038 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 -3.9187 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2627 -4.0728 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -2.8421 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4869 -2.9899 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 -1.8037 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7785 -1.6696 3.9322 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END
9,530
0.250092
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6.07086
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6,801
O=C(CCCCCF)CCCCCCF
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.9508 -1.2749 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -1.0842 2.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 -2.3438 3.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -2.1601 4.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 -3.3341 5.3191 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -0.0605 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 1.1761 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 1.0214 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 0.1146 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.0770 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 1.9849 -1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4033 3.0307 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 2.9092 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8713 3.1931 -4.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9036 3.1527 -5.2187 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 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 12 1 0 11 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END
9,531
-1.919163
3.12279
1.975468
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6.321205
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6,802
ClCCNCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9036 0.0214 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 0.8860 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 2.6558 -0.6572 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 0.0327 0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -0.7833 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -0.8747 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 -1.9005 2.5071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 3 1 0 2 1 1 0 4 5 1 0 6 5 1 0 6 7 1 0 M END
9,533
-1.716146
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0.438103
7.05047
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6,803
O=C(O)CCCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9819 -0.0945 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -0.7740 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.9798 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -1.6624 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 -1.8077 -1.5749 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 0.1218 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 0.7898 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -0.1228 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -1.3020 1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 0.4801 3.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END
9,534
2.082795
4.01945
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0.185037
7.665447
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6,804
CC(=O)OCCCCCF
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.7289 3.4536 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 2.3382 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 2.4213 -1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 1.2157 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 0.0572 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 0.0551 -2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 0.0315 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 0.0403 -4.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6617 -0.0338 -4.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 -1.2143 -3.6127 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 M END
9,535
0.785807
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0.013344
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0.356469
7.703543
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6,807
CC(=O)CCCCCCCCF
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3382 -4.3442 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -3.6875 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -4.1931 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -2.3577 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.8555 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -2.6500 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 -2.1203 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -2.9032 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -2.3739 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3252 -3.1577 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4586 -2.6530 3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1039 -2.7606 4.6982 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 1 0 M END
9,538
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6.332089
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6,808
FCCCCCCN=C=S
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9396 0.0683 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 0.8610 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 1.0029 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 1.7598 2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 1.0977 3.8996 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -0.0909 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -0.8717 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -2.2183 -1.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.3823 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -4.9541 -2.0047 S 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 6 1 1 0 7 8 1 0 7 6 1 0 9 8 2 0 10 9 2 0 M END
9,540
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6.304878
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6,809
CCCCCCCCCCF
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.2013 -4.9314 3.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -3.4108 3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -2.9896 2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -1.4705 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -0.6502 3.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.9970 2.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -0.7305 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -0.9053 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 -2.3457 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3575 -2.4851 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 -3.8079 1.7898 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 M END
9,541
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2.049017
10.258692
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6,811
FCCCCCCCCCCBr
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.7630 0.5834 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.4586 2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 1.7051 3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 3.0002 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 2.9720 4.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 2.4785 3.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 2.5360 5.1558 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.8499 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -0.2676 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -1.3482 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -2.2686 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -1.5899 -0.8596 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 6 5 1 0 6 7 1 0 8 1 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 11 1 0 M END
9,543
3.673802
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7.238228
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6,814
OCCCCCCCCCCF
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.2222 -1.1559 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 0.2957 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 1.3896 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 1.7125 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 0.6802 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 0.3430 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.4049 -3.4406 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.1794 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -3.6541 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -4.1453 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -4.0030 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -4.5955 -3.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END
9,546
-2.617771
1.991902
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2.168747
9.031459
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6,815
CCCCCCCCCC(=O)F
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9129 0.0176 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 0.0116 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.0288 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.0275 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 2.0469 -2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 2.0381 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 3.0644 -3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7277 3.0387 -3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 4.0841 -4.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 4.0702 -4.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4583 3.9464 -5.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3507 4.2261 -3.0710 F 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 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 12 1 0 11 10 2 0 M END
9,547
-3.043945
-0.184964
1.110457
-7.972936
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7.668168
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6,817
[CH2][N][N]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9558 0.1161 -0.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2476 0.0514 -0.0670 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3921 -0.0068 -0.0659 N 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M RAD 3 1 2 2 2 3 3 M END
9,550
-1.726773
0.089274
-0.00197
-6.008274
-1.281656
4.726618
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6,820
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 0.6587 0.3184 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -0.3110 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -1.8303 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -2.3154 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.5201 2.2507 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -3.5591 2.1324 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -2.3304 0.3400 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -2.1132 3.2615 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -2.5360 1.1817 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.3747 2.7315 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -0.1953 2.0451 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.8005 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 2.2181 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.4140 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 1.2938 -1.9461 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.1941 -0.1953 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 2.0625 -0.7605 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 2.1927 1.4559 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 3.4994 -0.2532 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 2.5581 1.1205 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 2.1313 -1.0396 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -0.4532 -0.5596 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 0.3201 0.2541 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 2 10 1 0 3 8 1 0 4 3 1 0 4 6 1 0 4 5 1 0 7 4 1 0 9 3 1 0 12 13 1 0 12 1 1 0 12 20 1 0 13 18 1 0 14 16 1 0 14 13 1 0 15 14 1 0 17 14 1 0 19 13 1 0 21 12 1 0 22 1 1 0 23 1 1 0 M END
9,553
-0.014971
-0.174828
-0.055794
-9.741676
0.152384
9.89406
-50,726.037558
6,821
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 3.1793 -3.1961 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -4.3940 -0.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.3584 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -2.2922 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.8282 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.4263 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -2.4824 3.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.2578 4.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.9015 4.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -0.6269 3.8254 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -0.9686 5.9770 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 0.0840 5.0194 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -3.2305 4.7485 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -2.4166 5.6753 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -2.5326 2.3327 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -3.6887 3.4073 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -1.1548 3.9949 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -0.2966 2.5283 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -2.8078 2.2305 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.7211 1.5404 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.4336 0.0743 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -3.5266 0.5958 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.0708 -1.0843 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -2.8960 -1.8026 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.4684 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 4 1 0 4 22 1 0 4 5 1 0 5 19 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 16 1 0 7 8 1 0 8 13 1 0 8 9 1 0 8 14 1 0 9 12 1 0 9 11 1 0 10 9 1 0 15 7 1 0 18 6 1 0 20 5 1 0 21 4 1 0 23 3 1 0 24 3 1 0 M END
9,554
-0.037637
2.803442
0.137768
-8.432808
-1.249003
7.183806
-53,156.187345
6,822
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 31 30 0 0 0 0 0 0 0 0999 V2000 3.8535 2.0388 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.7597 -1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.6506 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 0.1275 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -0.6549 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -2.1940 -2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -3.1069 -3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.9422 -4.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.1529 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 -3.4096 -6.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -3.2398 -6.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -3.9341 -5.7989 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -3.7021 -7.9148 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.9509 -6.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -4.6743 -6.7170 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -2.5441 -7.1915 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -2.0399 -4.4796 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -4.2123 -4.1792 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -3.8566 -5.4590 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -1.7006 -5.1397 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -4.3792 -2.8595 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -2.9170 -3.3561 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -2.4624 -1.9453 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -2.5719 -1.0024 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.3833 -2.7841 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -0.1937 -3.1343 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -0.3907 -0.2275 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -0.0061 -0.2229 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 2.2275 0.0889 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 2.1386 -1.9150 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 2.7304 -2.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 3 29 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 4 1 0 6 23 1 0 6 24 1 0 7 21 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 17 1 0 9 18 1 0 10 9 1 0 11 14 1 0 11 10 1 0 11 12 1 0 13 11 1 0 15 10 1 0 16 10 1 0 19 8 1 0 20 8 1 0 22 7 1 0 25 5 1 0 26 5 1 0 30 3 1 0 31 1 1 0 M END
9,555
-2.151936
0.531742
-1.414589
-8.378385
-1.159205
7.21918
-66,096.774165
6,827
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C
RDKit 3D 30 33 0 0 1 0 0 0 0 0999 V2000 1.8622 -4.4270 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -4.4935 -1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -5.5005 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -3.2718 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 -3.2792 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -3.7483 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -4.0081 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 -3.8137 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6702 -2.8739 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 -3.6938 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -5.1974 2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8375 -5.2229 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1501 -6.4349 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 -7.6788 0.8590 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4290 -7.5397 2.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3685 -6.0688 2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0825 -6.0567 4.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -7.0945 4.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -7.3825 3.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 -6.8796 3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -6.8378 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -6.2838 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -7.4350 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -7.9814 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -8.1163 2.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9704 -9.6436 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -8.2727 3.1146 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -8.8886 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3636 -5.3116 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0285 -3.3414 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 8 30 1 6 8 12 1 0 8 9 1 0 9 10 1 0 11 10 1 6 11 16 1 0 12 29 1 1 12 11 1 0 13 12 1 0 13 14 1 0 14 15 1 0 15 25 1 0 15 16 1 0 15 27 1 1 16 17 1 1 17 18 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 24 2 0 23 21 1 0 24 25 1 0 25 26 1 1 25 19 1 0 14 28 1 6 M END
9,563
5.746499
0.661248
-1.410306
-6.1661
-1.31431
4.85179
-39,321.847692
6,828
FCCO[C@H](Cl)C(Cl)(Cl)Cl
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.9624 0.0590 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -0.1247 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 0.4337 0.2766 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.7747 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.5710 -1.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0468 -1.2294 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 -0.9461 -3.7938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -0.4079 -3.4924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -2.9789 -2.5998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -1.2504 -0.5412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 1 1 0 5 4 1 0 5 10 1 1 6 9 1 0 6 5 1 0 7 6 1 0 8 6 1 0 M END
9,566
-0.041949
1.52219
2.50205
-8.258655
-1.232676
7.02598
-59,082.477877
6,829
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 1.2109 0.0481 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 0.0091 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 1.0386 0.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 1.0010 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 2.1218 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 2.1153 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 0.9958 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -0.1154 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -0.1188 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -1.2925 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -2.3237 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.1493 0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.2736 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -3.3084 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -4.4142 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -4.4940 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -3.4737 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -2.3697 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0978 -2.2758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 9 1 0 10 12 1 0 11 10 2 0 12 2 1 0 13 12 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 18 1 0 M END
9,567
-1.61765
-0.863012
2.010803
-6.138888
-1.063965
5.074923
-33,284.348006
6,830
CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 6.1688 -4.9101 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -3.8419 1.3299 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 -4.4718 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 -5.4788 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -5.9279 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -5.4960 -2.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -4.4912 -2.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -3.9207 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -2.9028 -1.5888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -2.8655 -2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -3.7886 -3.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -3.9896 -5.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8724 -3.9216 -5.7185 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6366 -4.8122 -6.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6732 -5.8826 -6.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9529 -5.2706 -5.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -7.1519 -5.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -8.0078 -5.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -3.9483 -7.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -2.6183 -6.0214 O 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 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 11 1 1 13 12 1 0 14 15 1 0 14 13 1 0 15 17 1 1 15 16 1 0 16 12 1 0 17 18 1 0 14 19 1 6 13 20 1 6 M END
9,570
0.806418
-0.210456
-4.042956
-6.111677
-1.189138
4.92254
-36,617.200694
6,832
O=C(Nc1cccc2ccccc12)OCCF
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5607 0.5988 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -0.7949 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -1.3471 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -0.5420 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.8760 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 1.4100 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 1.7194 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.1807 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -0.2136 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -1.0666 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -2.4679 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -3.1823 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -2.7487 0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -4.5137 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -5.4204 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -5.6468 2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 -6.6403 2.5221 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 14 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END
9,573
2.928822
0.315232
-0.960841
-5.635478
-1.167368
4.468109
-21,977.888376
6,833
CN(C)c1ccc([N][N]c2c(F)cc(F)cc2F)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2680 -1.1914 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.1749 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 1.2788 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 0.4204 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.7501 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 1.9999 -2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 0.9399 -3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -0.3747 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -0.6389 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 1.0762 -4.5532 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6833 2.2771 -4.9430 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2215 2.4526 -6.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 3.7912 -6.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 4.1637 -7.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 3.1492 -8.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 1.8070 -8.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 1.4795 -7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 0.1794 -6.8383 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 3.4762 -9.9503 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 4.7642 -5.8381 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 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 7 1 0 11 10 1 0 12 11 1 0 13 12 2 0 13 20 1 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 18 1 0 17 12 1 0 19 15 1 0 M RAD 2 10 2 11 2 M END
9,574
-1.742577
-1.158363
4.271747
-5.167442
-1.891191
3.276251
-27,331.640455
6,837
Fc1c(F)c(F)c(Br)c(F)c1F
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6937 1.2146 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.2152 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -1.2079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 0.0076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 0.0062 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -2.3377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -2.8467 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.0427 0.0004 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 2.3732 -0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 2.3696 -0.0006 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 9 1 0 5 4 2 0 6 5 1 0 6 7 1 0 8 5 1 0 11 2 1 0 12 1 1 0 M END
9,578
0.068364
-0.125619
0.000058
-7.257276
-1.24356
6.013716
-89,842.549232
6,839
Fc1ccccc1CCl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7622 -1.2157 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.0132 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 1.2045 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 1.1915 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.0098 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.1981 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 0.0507 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.0656 1.4887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 2.3705 -0.0724 F 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 5 1 0 7 8 1 0 9 4 1 0 M END
9,580
-2.081461
-1.102558
-1.860343
-6.865432
-0.949677
5.915755
-22,596.157508
6,840
O=C(c1ccc(F)cc1)c1ccc(F)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0884 -0.1506 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.1214 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 0.9837 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0501 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 2.0146 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 0.9208 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 0.7869 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.3291 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 2.0022 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 1.8818 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 2.9505 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 4.1404 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 4.2891 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 3.2140 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 5.1786 -0.5571 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 1.0169 0.1657 F 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 16 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 7 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END
9,582
0.770172
1.696348
0.006489
-6.756587
-1.828605
4.927982
-21,091.539431
6,842
Nc1ccccc1F
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6227 -1.2323 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -0.0729 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.1744 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 1.2277 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.0829 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 -1.1580 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 0.2131 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 2.4338 -0.0387 F 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 6 1 0 5 7 1 0 8 4 1 0 M END
9,584
0.699254
-1.02293
-1.128894
-5.537517
0.127894
5.66541
-10,526.314914
6,843
CCNC[C@H](O)c1cccc(F)c1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 4.7583 2.6832 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 1.3547 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 0.2497 1.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -1.0652 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -2.1507 1.8412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5379 -3.5388 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -4.1852 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -5.4340 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -6.0746 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -5.4258 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 -4.1677 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -6.0488 1.7080 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -1.8990 1.7273 O 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 6 7 2 0 6 5 1 0 8 12 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 5 13 1 6 M END
9,586
-0.920005
2.93463
-0.567449
-6.33481
-0.141499
6.193311
-16,851.838602
6,844
CN(C)c1ccc([N][N]c2cc(F)ccc2F)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.2023 1.9497 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 0.5370 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.3878 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0700 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 0.9526 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 0.4880 -3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -0.8797 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -1.7570 -2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -1.3040 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -1.4531 -4.6208 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5864 -0.6428 -5.3415 N 0 0 0 0 0 2 0 0 0 0 0 0 6.2389 -1.2495 -6.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -0.4083 -7.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 -0.8945 -8.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6219 -2.2550 -8.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -3.0922 -7.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -2.6209 -6.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 -4.4116 -8.1399 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.9082 -7.0055 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 11 1 0 13 19 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 18 16 1 0 M RAD 2 10 2 11 2 M END
9,587
-2.560616
1.569563
4.113202
-5.227307
-2.002758
3.224549
-24,631.591531
6,845
CC(=O)c1cccnc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 3.1375 -1.3975 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.0318 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 0.0942 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.1620 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 2.4266 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 3.5586 -0.8649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 3.4661 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 2.2663 -1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.0942 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 2 0 4 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 M END
9,589
3.355633
-1.676494
-1.907162
-6.783798
-1.814999
4.968799
-10,909.868055
6,846
O=[N+]([O-])c1ccc(F)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7628 1.1819 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.2550 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 0.0761 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.1729 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -1.2447 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.0666 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -0.1432 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 0.9107 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -1.2568 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 0.1461 0.0674 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 M CHG 2 7 1 8 -1 M END
9,590
3.343551
0.174854
0.117151
-7.594698
-2.50889
5.085808
-14,584.849408
6,847
FCc1ccccc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4101 -0.0694 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.1739 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 1.2433 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 0.0755 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -1.1653 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -1.2401 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 0.1561 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 0.2466 1.1013 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 M END
9,591
-1.183753
-0.122112
-1.430891
-6.911692
-0.389123
6.522569
-10,089.693384
6,848
CN(C)c1ccc([N][N]c2cc(F)cc(F)c2)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.4882 -1.3428 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 0.1083 0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 0.7560 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.8615 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.2828 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 3.0414 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 2.4269 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 1.0252 -2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 0.2524 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 3.0990 -3.5230 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0744 4.3626 -3.4363 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7514 5.0128 -4.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 4.3483 -5.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 5.1109 -6.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 6.5043 -6.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 7.1250 -5.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 6.4122 -4.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 8.4716 -5.3554 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 4.4883 -7.5828 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 11 1 0 10 7 1 0 12 17 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 18 1 0 16 17 2 0 19 14 1 0 M RAD 2 10 2 11 2 M END
9,592
-2.916255
-3.902338
4.468064
-5.314384
-2.029969
3.284414
-24,631.706459
6,849
O=C(CF)Nc1ccc(Br)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3663 0.8807 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 2.0465 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 2.0357 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.8756 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -0.2930 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.2951 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -1.4346 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 -2.6859 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -3.0670 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -3.6677 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -3.0782 -0.9544 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 3.6379 0.4455 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 12 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END
9,593
-2.823458
-1.034613
-0.056939
-6.201475
-0.824505
5.37697
-84,702.857947
6,850
CC(=O)Nc1cccc(F)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0516 -1.8830 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -2.1735 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 -3.2508 1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -1.1124 0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 -1.0214 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -2.0788 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 -1.8800 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5201 -0.6920 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 0.3481 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 0.1922 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 -2.8994 2.0208 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 7 11 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 M END
9,594
-1.938876
3.932491
-1.673726
-6.136167
-0.487084
5.649084
-14,680.512278
6,853
CN(C)c1ccc([N][N]c2ccc(F)cc2F)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.8243 -0.3978 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.6036 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -1.9565 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.4789 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.8068 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 2.8841 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 2.7011 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.3846 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 0.3017 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 3.8661 1.8943 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0989 3.6763 2.5068 N 0 0 0 0 0 2 0 0 0 0 0 0 6.7529 4.8629 2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9713 4.7213 3.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 5.8128 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 7.0812 3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 7.2811 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 6.1703 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 8.1522 4.1858 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 3.4922 3.8314 F 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 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 19 1 0 13 14 1 0 15 14 2 0 15 18 1 0 16 15 1 0 17 12 1 0 17 16 2 0 M RAD 2 10 2 11 2 M END
9,597
-3.666637
-3.321147
-2.115315
-5.156557
-1.88847
3.268087
-24,631.61453
6,854
CN(C)c1ccc([N][N]c2ccc(F)c(F)c2)cc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.6126 1.6399 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 0.6123 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -0.2572 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 0.4505 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 1.2753 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.0993 2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 0.1066 3.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.7177 3.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -0.5528 2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.0244 4.6522 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9811 -0.8772 5.4839 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8182 -0.9386 6.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 -0.0881 6.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6641 -0.2437 7.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 -1.2308 8.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -2.0734 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -1.9253 7.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0957 -1.3477 10.0418 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7216 0.5519 8.2427 F 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 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 19 1 0 14 15 2 0 15 18 1 0 16 15 1 0 17 16 2 0 M RAD 2 10 2 11 2 M END
9,598
-4.05017
0.105855
-5.312376
-5.221865
-1.932008
3.289856
-24,631.550193
6,858
Cc1ccc(F)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0032 0.0924 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 0.1156 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 1.3234 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 1.3505 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 0.1452 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -1.0766 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -1.0797 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 0.1575 -0.2660 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
9,603
-1.692106
-0.06569
0.113049
-6.345695
-0.19048
6.155215
-10,089.979599
6,859
Fc1ccc(Cl)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7728 1.1749 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.2480 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 0.0712 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -1.1787 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -1.2534 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -0.0749 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 -0.1436 0.0340 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 0.1663 -0.0035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 3 1 0 M END
9,604
-0.548276
-0.032318
0.003819
-6.661347
-0.663958
5.997389
-21,526.301867
6,861
CCOC(=O)CC(=O)CCCCCCCCCF
RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 1.3647 -3.9500 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -3.6926 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -2.7734 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -3.3091 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -4.4946 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -2.2330 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -2.0796 2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -1.0850 2.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -3.1881 2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 -2.9259 2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0339 -4.0185 3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5484 -3.7673 3.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1125 -3.8205 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6285 -3.5789 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4920 -4.6881 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0100 -4.4634 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5942 -4.5880 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1578 -3.5509 0.0049 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 4 6 1 0 4 5 2 0 6 7 1 0 7 9 1 0 7 8 2 0 10 9 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 15 1 0 16 15 1 0 17 16 1 0 18 17 1 0 M END
9,607
0.439277
-2.165137
-0.370352
-6.69128
-0.726544
5.964736
-23,784.813285
6,862
C=C(C)C(=O)OCC(F)(F)F
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4621 -1.1485 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.5265 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.9027 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.5751 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.9810 1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 1.0727 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 2.1826 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 3.4475 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 3.6938 0.1284 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 4.4987 1.1368 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 3.3695 -0.7166 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 2 0 6 4 1 0 6 7 1 0 8 10 1 0 8 7 1 0 9 8 1 0 11 8 1 0 M END
9,608
0.778276
-2.097366
-0.524835
-7.572928
-1.404107
6.168821
-18,580.517534
6,863
CCSCC
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 2.9191 -1.1638 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -0.0820 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.4906 -1.1980 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -0.3910 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 1.0215 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 M END
9,609
0.921598
0.38996
1.460523
-5.853169
1.333358
7.186527
-15,147.005457
6,864
CCOC(=O)CCCCCCCCCF
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 0.9630 -4.7904 -4.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -3.6006 -4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -2.9376 -3.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 -3.4402 -3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -4.3816 -3.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -2.6864 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -2.9658 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.3590 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 -2.6560 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 -2.1062 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 -0.5766 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3781 0.0372 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -0.3488 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 -1.5772 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0973 -1.8032 3.4460 F 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 6 1 0 5 4 2 0 6 7 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END
9,611
-0.89447
1.335968
-1.518722
-7.319863
0.391844
7.711707
-19,631.287331
6,865
C#CCCCCCF
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8990 -1.0786 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -0.8469 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -0.5880 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -1.6068 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 -1.3081 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -2.3082 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 -2.0015 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 -0.7285 2.4818 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END
9,612
0.283125
-1.413874
-0.479281
-7.034143
1.561934
8.596077
-10,153.524885
6,867
NCCCCCCCF
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.9906 -0.0450 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 0.5485 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.5909 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 1.1767 -2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 1.2445 -2.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -0.0762 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -0.6649 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -0.6513 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 0.6613 1.3603 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 7 1 0 7 8 1 0 9 8 1 0 M END
9,614
-0.541207
-2.122287
-1.056296
-6.239571
2.283035
8.522606
-11,727.165725
6,869
O=C(O)CCCCCCCF
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.5156 0.5302 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.5589 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.3580 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 2.3768 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 2.1733 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 1.2239 2.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 3.1528 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 0.7249 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.3067 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -0.1084 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -1.0695 0.8482 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 5 6 2 0 9 8 1 0 9 10 1 0 11 10 1 0 M END
9,616
-1.250206
3.474272
-2.887095
-7.461362
0.201364
7.662726
-15,352.17336
6,871
FCCCCCCCCCCCCF
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.9764 0.1026 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 1.1299 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 1.1724 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 2.1996 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 2.2332 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 3.2575 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 3.2553 3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7580 1.9997 3.4871 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 0.0588 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -0.9699 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -1.0127 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -2.0448 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -2.0798 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1328 -3.0347 -2.9727 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 6 7 1 0 7 8 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 M END
9,618
-0.167709
2.508841
0.657091
-7.962051
2.272151
10.234202
-18,270.287092
6,872
OCCCCCCCCCCCCF
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.0103 -0.7014 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -1.9651 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -2.7026 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -2.3701 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -2.9142 -3.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -4.4495 -3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -5.0967 -4.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -4.5806 -5.4658 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 0.5337 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.5495 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 1.8841 -3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 2.1037 -3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 2.1386 -2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.1214 -1.6868 O 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 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 14 1 0 M END
9,619
-0.58278
-1.85877
1.023407
-7.053191
1.651731
8.704922
-17,616.086824
6,874
FC(Cl)(Cl)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0189 -0.0594 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -0.9390 0.8654 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 1.5555 0.3905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -0.5653 -1.6462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -0.0708 -0.0387 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 3 1 0 1 2 1 0 4 1 1 0 M END
9,624
0.087951
0.123358
-0.127588
-8.383828
-2.242218
6.14161
-98,836.904231
6,875
FC(F)(Cl)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.2512 -0.0173 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 0.3133 -1.2003 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -1.1286 0.4496 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 1.4285 1.2294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 0.0940 0.0631 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 3 1 0 1 4 1 0 2 1 1 0 M END
9,625
-0.534039
-0.03143
-0.026808
-8.402876
-1.757855
6.64502
-89,028.892175
6,877
C[Si](C)(F)F
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9728 -0.0024 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -0.0707 -0.0651 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5436 -1.3179 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -0.3865 -1.5497 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.3972 0.3211 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 2 3 1 0 4 2 1 0 M END
9,627
-1.376317
-1.41006
1.344181
-8.511721
1.600029
10.111751
-15,487.562594
6,878
F[C@@H](Cl)C(F)(F)Br
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.9973 0.1405 -0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5361 -0.5674 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -1.8347 1.2256 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 0.0581 2.3104 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -0.5893 1.2883 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 1.4151 -0.0534 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 0.1509 -0.1462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 1 1 2 1 0 2 3 1 0 2 5 1 0 2 4 1 0 7 1 1 0 M END
9,628
-0.430165
-0.591428
-1.029837
-8.563423
-1.548328
7.015095
-92,801.48883
6,885
FC(F)(F)C(Cl)(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0783 -0.0150 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.6549 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 2.3415 1.5356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 0.6609 1.4215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -0.2781 2.8199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 0.8491 -0.6487 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.3955 -0.7332 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -1.0909 0.3022 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 4 1 0 2 3 1 0 2 5 1 0 6 1 1 0 7 1 1 0 M END
9,635
-0.00642
0.00869
0.017216
-8.781114
-1.493905
7.287209
-47,791.045057
6,890
OCC(F)(F)C(F)(F)C(F)(F)C(F)F
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.7947 -0.2662 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 0.9354 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 2.2975 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 2.4017 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 2.0556 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 2.5194 -1.9283 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.7032 -2.0922 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 3.6868 -0.3128 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 1.5962 0.3590 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 3.2237 -1.4547 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 2.6370 0.6759 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 0.7136 -2.2560 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 1.1067 -0.7598 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -1.3867 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 2 3 1 0 2 1 1 0 3 11 1 0 4 3 1 0 4 8 1 0 4 9 1 0 5 6 1 0 5 4 1 0 7 5 1 0 10 3 1 0 12 2 1 0 14 1 1 0 M END
9,641
-0.682904
0.315285
0.232904
-8.084502
0.810899
8.895402
-29,030.393486
6,893
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
RDKit 3D 22 26 0 0 1 0 0 0 0 0999 V2000 3.6950 -1.2919 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -1.1011 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -0.0806 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 1.2974 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 1.1309 -2.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2209 2.4623 -2.5379 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4489 3.2919 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 4.3863 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 2.4976 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.9982 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 0.2439 -1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8753 -1.1480 -1.2417 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6277 -1.7431 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -0.7429 -3.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 0.5892 -3.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.6613 -4.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.4273 -5.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.0767 -5.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.9878 -5.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 2.4167 -6.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 2.8825 -3.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7606 0.1087 -2.1905 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 15 1 0 5 11 1 0 5 4 1 1 6 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 22 1 6 11 12 1 0 11 10 1 0 12 2 1 0 12 13 1 6 14 15 2 0 14 13 1 0 16 21 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 20 17 1 0 6 21 1 6 M END
9,646
2.042054
-3.542919
3.041749
-5.502142
-0.503411
4.998731
-27,615.01491
6,894
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CC[C]4[CH]C(=O)CC[C@]43C)[C@@H]1CCC2=O
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 1.1250 0.1025 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -0.0356 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2768 -0.1002 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.2651 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 2.4321 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 2.9820 -1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 2.3610 -0.3775 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4106 1.2174 0.2632 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8579 1.0323 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -0.1554 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -1.4549 1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9867 -1.2833 0.6917 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2757 -2.6047 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6165 -3.8092 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 -3.9686 1.4115 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6656 -2.6402 1.9792 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0522 -3.0063 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 -4.3828 3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -4.9425 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -5.9713 2.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -4.4782 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -2.8576 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -0.9758 1.9388 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 8 1 0 2 12 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 7 1 0 6 5 2 0 8 7 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 16 1 0 12 11 1 0 12 23 1 1 13 12 1 0 13 14 1 0 14 15 1 0 15 21 1 6 15 16 1 0 15 19 1 0 16 17 1 6 17 18 1 0 19 20 2 0 19 18 1 0 13 22 1 6 M RAD 2 7 2 8 2 M END
9,647
-0.825306
-2.289907
-1.076321
-5.915755
-1.308868
4.606887
-28,965.975858
6,898
COc1ccc2c3c1O[C@H]1C[C@@H](O)[CH][CH][C@@]31CCN(C)C2
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 7.0750 1.0632 3.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 0.4976 3.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -0.9370 3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -1.7556 3.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -1.4329 1.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6310 -1.7091 0.4931 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8378 -3.0250 0.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7406 -3.6421 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4400 -3.1308 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 -2.3934 1.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4361 -1.5373 1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.2458 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 0.8518 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 2.1081 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 2.2510 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 1.1545 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.0883 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 1.2648 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.5899 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 1.6831 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -3.1610 -1.8994 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 6 1 6 5 17 1 0 5 4 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 9 1 6 10 11 1 0 10 5 1 0 11 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 16 18 1 0 17 16 1 0 18 2 1 0 19 13 1 0 19 20 1 0 8 21 1 6 M RAD 2 6 2 7 2 M END
9,651
1.184936
0.059493
0.395669
-5.311662
-1.281656
4.030006
-25,598.369003
6,900
CCCCOC(F)(F)C(F)F
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 5.8861 2.4346 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 2.1066 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.6193 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 0.2598 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 0.4958 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 0.5661 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.6810 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.6175 2.1073 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -1.7941 0.7421 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.6268 1.4995 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 0.7829 -0.0948 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 1 0 6 10 1 0 6 7 1 0 7 8 1 0 9 7 1 0 11 6 1 0 M END
9,659
3.255861
-0.251326
0.709539
-8.261377
2.087113
10.34849
-19,299.399765
6,901
CC[Si](F)(CC)CC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.6715 0.4293 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 0.0856 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.5844 0.6025 Si 0 0 0 0 0 4 0 0 0 0 0 0 1.7515 -1.8518 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -3.1598 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -3.0145 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.2445 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 -1.5358 0.8413 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 1 0 3 4 1 0 4 5 1 0 6 3 1 0 7 6 1 0 M END
9,660
-1.778029
-0.041809
-0.254627
-7.510342
1.551049
9.061391
-17,064.360567
6,903
F/C=C(\F)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9241 0.0950 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.9651 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -2.0569 -0.8723 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -1.0461 -0.4483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 0.1034 0.0338 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 2 1 0 4 2 1 0 M END
9,662
-0.666709
1.072328
0.449677
-6.993326
0.14422
7.137546
-20,044.796044
6,905
FC(F)=CCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9830 0.0161 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -0.4624 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.9610 2.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 -0.4916 1.0026 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.0458 -0.1733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 2 3 1 0 5 1 1 0 M END
9,664
-0.852874
0.267469
-0.585105
-7.001489
0.244902
7.246392
-20,045.162472
6,906
FC=C(F)F
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0649 -0.0022 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -0.6743 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -1.3626 1.8254 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -0.7243 0.9276 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 0.0201 -0.1195 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 2 3 1 0 5 1 1 0 M END
9,665
-0.735546
0.525353
-0.739107
-6.925297
0.721102
7.646399
-10,238.915673
6,907
F[C@@H](Cl)C(Cl)Cl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.0115 -0.0419 0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5004 -1.3219 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -1.3492 -2.3725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -2.8006 0.2252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.0161 1.2794 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 0.0533 0.1632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 5 1 1 2 1 1 0 2 4 1 0 3 2 1 0 M END
9,666
-1.738411
1.029229
-0.648186
-8.743018
-0.854437
7.888581
-42,390.635467
6,908
FC(F)C(F)F
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0520 0.0905 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -1.2350 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -1.3101 -1.8540 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -2.2647 0.1225 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.2346 1.2950 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 0.0770 0.0193 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 5 1 0 2 1 1 0 2 4 1 0 3 2 1 0 M END
9,667
-1.793203
0.961104
-0.605634
-9.183842
2.190516
11.374359
-12,973.241142
6,909
O=C(F)C(=O)F
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9748 0.0834 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -0.1246 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 1.0348 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 1.2398 -1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.6140 -0.2384 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.4926 -0.4437 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 3 1 1 0 4 3 2 0 6 1 1 0 M END
9,668
0.001956
0.002446
0.001019
-9.045064
-3.219107
5.825958
-11,600.941187