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
4,223
ClC(Cl)(Cl)C(Cl)(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9833 0.1221 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.3279 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -2.5413 -0.7507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -1.7637 2.0645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 -1.3398 0.4324 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 1.3355 1.2082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 0.5579 -1.6070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 0.1340 0.0251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 5 1 0 2 4 1 0 3 2 1 0 7 1 1 0 8 1 1 0 M END
6,214
-0.000008
-0.00001
0
-8.577029
-1.580981
6.996047
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4,224
C[C@]12CCC(OC3CCCC3)=CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O
RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 2.4282 1.6483 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 0.3382 -2.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6642 -0.2806 -4.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5808 -4.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.1658 -2.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -1.1984 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.6949 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -1.1808 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 -0.9327 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -0.5076 -2.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7239 0.7045 -2.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1914 1.4612 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 0.6403 -4.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 0.3022 -4.1464 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1191 -0.2092 -2.6944 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0332 -1.4453 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 -1.4239 -3.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 -0.8588 -4.7796 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5265 -1.9618 -5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2279 -0.4078 -5.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 1.5781 -4.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -1.6522 -2.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -2.2385 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -1.1473 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -0.6884 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -2.0039 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -2.9563 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 2 0 7 6 1 0 7 8 2 0 9 8 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 6 13 14 1 0 13 12 1 0 14 21 1 1 14 15 1 0 15 10 1 0 15 16 1 6 17 16 1 0 18 20 1 0 18 14 1 0 18 17 1 0 18 19 1 6 22 5 1 0 22 23 1 0 23 24 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 23 1 0 M END
6,217
-0.741495
0.082064
1.662475
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0.247624
5.292614
-30,639.120753
4,225
CCN(CC)CCC(=O)OC1(C2CCCCC2)CCCCC1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 2.4628 3.6300 3.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 4.3091 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 3.5281 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 3.7253 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 5.1411 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 3.6090 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3199 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 2.3412 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 1.5793 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 3.3237 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 3.5662 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5236 2.2818 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 1.8080 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1018 2.9149 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3990 4.1939 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 4.6562 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 3.9733 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8564 4.3341 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 5.8092 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3832 6.7509 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8857 6.5133 2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 5.0458 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 8 1 0 7 6 1 0 8 9 2 0 10 8 1 0 11 10 1 0 11 17 1 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 1 0 15 16 1 0 16 11 1 0 17 18 1 0 17 22 1 0 19 18 1 0 19 20 1 0 21 20 1 0 21 22 1 0 M END
6,219
-0.302299
1.970237
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0.408171
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4,227
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 4.1406 0.6072 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 1.9667 0.0567 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6923 3.0574 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 3.5975 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 4.6508 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 5.3006 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 6.4776 -2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 4.2938 -4.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 1.8106 1.4717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0317 1.6243 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 2.5034 3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 3.6600 3.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9968 2.9480 1.9847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7469 2.2583 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 3.1780 3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 3.8009 4.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 4.4942 4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 5.7716 4.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 6.6882 5.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 7.9792 5.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 8.7409 4.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 10.0867 4.2619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9604 10.9247 5.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 10.1653 6.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 8.7715 6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 8.2921 7.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 9.8816 3.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 3.9498 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 9 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 6 1 0 9 13 1 0 9 10 1 1 10 11 1 0 12 11 1 1 12 17 1 0 13 28 1 6 13 14 1 0 13 12 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 20 25 1 0 21 20 1 0 22 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 22 27 1 6 M END
6,221
0.050607
-1.611936
0.660745
-5.444998
-0.873485
4.571513
-30,764.40136
4,229
[O]C(=O)CBr
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9344 -0.2483 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -1.5735 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -1.5494 -0.7491 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3057 -2.3962 -1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 0.1376 0.1540 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 1 0 4 2 2 0 M RAD 1 3 2 M END
6,226
3.606624
4.781392
2.538059
-1.110225
4.160621
5.270845
-76,240.876333
4,230
O=C(O)CBr
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1776 0.0457 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.2191 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -1.0876 1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -2.4169 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.2261 -0.5968 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 1 1 0 M END
6,227
1.845361
1.292602
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6.748423
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4,231
CN(C)C=O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0430 -0.0792 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -0.0983 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -1.0582 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.7528 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 0.7973 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 M END
6,228
-3.427613
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0.876207
7.466804
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4,232
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21C
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.7721 0.9265 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 0.1348 0.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8963 -1.1365 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -2.2579 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -2.6617 -0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0425 -1.4621 -1.4786 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6659 -0.2282 -0.7801 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2095 -0.3589 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 0.2621 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 1.0078 1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2615 2.3719 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 3.4937 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 1.0818 2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -1.1160 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 -2.3372 -2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -3.6223 -2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -4.4363 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -5.7243 -3.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -6.4361 -4.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -6.1381 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -4.9271 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -3.9415 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 1 12 11 3 0 6 14 1 1 15 14 1 0 16 15 1 0 16 22 1 0 17 16 2 0 18 17 1 0 18 20 1 0 19 18 2 0 20 21 1 0 22 21 1 6 22 5 1 0 M END
6,230
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5.104856
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4,233
Cc1ccc([S@@]([O])(O)[N]c2ccccc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1674 1.4487 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 1.1813 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.1277 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 -0.3906 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 0.6774 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 1.9902 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 2.2299 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 0.4249 -0.9974 S 0 0 1 0 0 0 0 0 0 0 0 0 6.3770 0.0334 -2.4584 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5464 -0.9915 -2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -0.6479 -3.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.6280 -4.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -2.9639 -4.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 -3.3114 -3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -2.3389 -2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 1.5713 -0.7340 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1420 -0.8766 -0.1399 O 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 9 1 0 8 16 1 6 8 17 1 0 8 5 1 0 10 15 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 M RAD 2 9 2 16 2 M END
6,232
-4.070924
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3.675911
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N[C@@H]1CONC1=O
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 -0.5273 -1.0607 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 0.3497 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1593 1.2001 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 2.3784 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.3503 -0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -0.8896 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 0.6309 1.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 1 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 6 1 1 0 M END
6,234
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CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 3.7869 2.2591 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 0.8913 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 0.7346 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.2919 2.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8773 -1.6198 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -2.4743 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -1.4838 3.0191 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8538 -0.6039 3.7406 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5953 0.5934 4.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 0.1223 5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -0.7897 4.5913 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0918 -1.9902 3.8622 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8792 -3.1566 4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 -3.7234 5.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3711 -2.6851 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 -3.0797 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8244 -2.2058 5.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 -2.6190 5.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5291 -0.7825 5.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1811 -0.2983 5.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -1.2310 5.5118 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6628 -1.1489 7.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -1.3398 4.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 0.0424 3.0416 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 4 24 1 1 4 8 1 0 5 6 1 0 5 4 1 0 7 6 1 1 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 1 9 10 1 0 11 10 1 1 11 21 1 0 12 11 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 21 1 0 16 15 2 0 16 17 1 0 17 19 1 0 18 17 2 0 20 21 1 0 20 19 1 0 21 22 1 1 M END
6,238
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4,238
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 0.4217 -0.3569 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -1.3239 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -1.7093 0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.9757 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -0.1174 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.6955 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 0.6274 -1.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -0.2311 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.0635 -1.5052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 1.6060 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -2.6246 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5860 -3.7613 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5833 -4.8647 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7927 -4.6335 1.3176 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4868 -3.2385 1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -5.5073 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -5.4277 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -4.6496 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -3.4515 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 2 0 4 3 1 0 5 1 1 0 6 10 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 11 3 1 1 11 15 1 0 12 13 1 0 12 11 1 0 13 14 1 0 14 15 1 0 14 16 1 1 17 16 1 0 13 18 1 6 12 19 1 6 M END
6,245
3.124916
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4.111073
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5.126625
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4,239
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 1.4431 -2.5457 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.2959 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -1.7458 -2.1997 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7084 -0.2852 -2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 0.3573 -0.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7936 -0.9050 0.2416 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 1.4313 -1.5261 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6580 0.4788 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 0.3220 -3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 1.7515 -0.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 3.0498 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 4.0052 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 3.2396 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8015 2.2590 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.4847 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 0.6102 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 0.5014 3.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 1.2691 3.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 2.1391 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 4.6176 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -2.2273 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -3.3906 -2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -1.2517 -2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -3.5586 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 24 1 0 2 6 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 1 7 10 1 1 7 5 1 0 8 4 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 13 1 0 12 11 2 0 13 20 1 1 13 14 1 0 14 19 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 18 2 0 3 21 1 1 21 22 2 0 23 21 1 0 M END
6,249
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OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.5116 -0.1838 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 1.0756 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 1.2009 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.0551 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2137 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -1.3283 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 0.1313 0.8550 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2637 -0.7622 1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 3.8850 0.6169 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6138 2.1097 0.9875 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 7 1 0 5 4 1 0 6 5 2 0 7 8 2 0 9 10 1 0 M RAD 2 7 2 9 2 M END
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CN([N][O])/C(N)=N\[N+](=O)[O-]
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 3.4592 0.9003 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 0.6042 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -0.2836 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -0.6794 1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 0.1277 0.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -0.4690 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 1.3447 0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -0.8521 1.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 1.1529 0.1590 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1443 1.9083 -0.6993 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 5 7 1 0 5 4 1 0 6 5 2 0 10 9 1 0 M CHG 2 5 1 7 -1 M RAD 2 9 2 10 2 M END
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RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.5276 0.3245 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -1.1528 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -1.4236 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1195 -0.8079 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -0.7303 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.4067 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -1.0151 -1.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.5468 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.9661 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 3 7 1 6 9 8 1 0 M END
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RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 10.2455 1.8375 -6.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 1.1826 -5.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5979 1.4604 -4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3034 0.8555 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 -0.0667 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3530 -4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 0.2645 -5.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8601 -0.7448 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 -1.7841 -1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5635 -3.0293 -2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 -3.2969 -2.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6285 -3.9606 -1.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3225 -5.4299 -1.1851 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1414 -5.1195 -2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5725 -5.3734 -3.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6382 -5.3771 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -5.9860 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4687 -6.9877 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2510 -7.7510 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -7.4407 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1166 1.2001 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 8 1 0 6 5 2 0 7 6 1 0 8 9 1 0 12 10 1 6 10 9 1 0 11 10 2 0 12 13 1 0 14 16 1 0 14 12 1 0 14 13 1 0 15 14 1 0 13 17 1 6 17 18 2 0 18 19 1 0 20 18 1 0 M END
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RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.8036 -0.1619 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -1.3400 -0.8251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5430 -2.7184 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.9886 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -3.6050 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -1.2516 -1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 0.2102 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 1.2790 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -0.7218 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 3 1 0 2 1 1 0 3 4 2 0 5 3 1 0 2 6 1 1 7 9 1 0 8 7 2 0 M END
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2057 -1.9323 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -2.2577 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -1.0090 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 0.1064 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -1.1759 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -0.0230 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -0.1088 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 -1.3660 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 -2.5249 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -2.4258 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0644 -1.4572 -2.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 0 M END
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3749 -0.4641 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -0.3644 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 1.0769 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 2.0106 -0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 1.3258 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 2.6556 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 2.9555 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 1.9179 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 0.5850 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 0.2992 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 2.1453 -1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 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
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RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.2436 -0.6786 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 0.3232 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -0.0115 -1.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -1.1679 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.6000 -1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 1.5300 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 1.3779 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4975 1.2230 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 1.7201 -2.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.5099 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 0.2776 1.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 6 1 0 3 2 1 0 4 3 1 0 4 5 2 0 5 1 1 0 6 7 1 0 7 11 1 1 8 10 1 0 8 7 1 0 9 8 2 0 M END
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6871 1.1169 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 1.2809 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 0.1333 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 0.1590 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.1081 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.3084 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -2.3843 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.0865 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 6 8 1 0 7 6 2 0 8 1 1 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0173 0.1284 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 0.0862 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -1.0683 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -1.1143 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -2.2755 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 -2.2785 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END
6,276
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9.162073
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4,264
CC(Cl)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9774 -0.0461 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.0461 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.9608 1.2809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -1.7327 0.1037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.6333 -1.6403 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 3 1 0 5 2 1 0 M END
6,278
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4,265
CC(C)[C@H](N)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 0.8937 -0.3148 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -0.1533 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -1.0442 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 1.3342 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2976 1.5481 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 0.9087 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 2.5388 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 2.0097 -1.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 5 6 2 0 7 5 1 0 4 8 1 6 M END
6,287
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4,268
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO
RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 2.0616 0.0172 2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 0.0377 1.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1412 -0.8798 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -2.3768 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 -2.7463 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -3.8485 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -1.7076 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -0.4671 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 0.4720 3.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 1.8667 2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 2.4714 2.0571 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6711 1.4854 0.9458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5834 2.1401 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 1.6378 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 3.5130 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 4.4682 0.6475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4932 3.8358 1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9776 4.9718 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 6.2484 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 5.8717 0.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6948 5.8213 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 5.2936 -1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 6.4536 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 6.2563 -3.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 4.7263 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 9 1 0 11 10 1 6 12 2 1 0 12 11 1 0 12 13 1 1 14 13 2 0 15 13 1 0 15 16 1 0 16 17 1 0 16 25 1 1 17 11 1 0 17 18 1 1 19 18 1 0 20 16 1 0 20 19 1 0 20 21 1 6 22 21 2 0 23 21 1 0 24 23 1 0 M END
6,290
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4.952472
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4,269
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 1.4466 1.3393 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.5556 -0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6676 -0.8572 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -1.4094 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -0.4919 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7648 1.0339 0.9906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8542 1.2934 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4552 0.9139 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 0.1182 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 0.4764 -1.6339 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9464 -0.4452 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -1.1750 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.8154 -2.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 1.9278 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 1.4094 1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 0.0422 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 -0.8642 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 -2.1127 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 -2.4577 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -1.5494 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 -0.2952 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5882 -1.9745 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6195 -1.0972 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 4 3 1 0 5 4 1 6 6 5 1 0 7 2 1 0 7 6 1 0 7 8 1 6 9 10 1 0 9 8 1 0 10 13 1 6 10 2 1 0 11 10 1 0 12 11 3 0 6 14 1 6 14 15 1 0 16 15 1 0 17 5 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 16 1 0 22 20 1 0 22 23 1 0 M END
6,291
0.540784
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5.771535
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4,270
Cc1ccccc1-n1c(C)nc2ccccc2c1=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 1.1285 -0.2858 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 0.0390 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 1.3224 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 1.6290 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 0.6440 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.6414 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -0.9342 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -2.2766 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -2.6876 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -3.8860 -1.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -4.8197 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -6.1286 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -7.0826 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -6.7607 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -5.4773 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -4.5036 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -3.1469 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -2.7498 1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -1.6724 -2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 8 17 1 0 9 8 1 0 10 9 2 0 10 11 1 0 11 16 2 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 15 1 0 17 18 2 0 19 9 1 0 M END
6,292
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1.250813
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5.053154
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4,271
O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.6856 0.6903 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -0.7093 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -1.4040 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -0.7033 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.7064 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 1.3938 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.4896 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 2.7175 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 0.7238 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.6973 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -1.4574 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.7039 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -1.3927 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -0.6820 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.7080 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 1.4047 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 -1.3715 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -2.7377 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 11 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 9 16 2 0 10 13 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 13 1 0 M END
6,293
1.706682
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0.000371
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3.270808
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4,272
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0177 1.6590 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 1.9981 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 1.0142 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.2966 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.6152 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 0.3496 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 -0.0900 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -0.5117 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -1.7861 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -2.2027 2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -1.3269 3.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.0515 3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 0.3443 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 -1.8371 5.1499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 0.9625 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.4338 -2.4014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 0.3545 -1.0951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 1.4328 0.8218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 18 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 14 1 0 12 11 1 0 13 12 2 0 15 7 1 0 16 15 1 0 17 15 1 0 M END
6,294
0.283272
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0.349858
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5.586497
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4,273
CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 4.9130 -0.9452 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -1.2989 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -0.9607 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -1.8932 -2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -1.5732 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -0.3041 -4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 0.6266 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 0.3057 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 0.1258 -5.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 0.6395 -6.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 -0.1460 -5.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 0.3449 -6.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 1.6390 -6.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 2.4234 -6.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 1.9321 -6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0576 2.1856 -7.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7312 2.9053 -5.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -0.9754 -6.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -1.5547 -6.2712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.3966 -8.3956 Cl 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 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 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 13 1 0 16 17 1 0 18 19 1 0 18 9 1 0 20 18 1 0 M END
6,295
2.349703
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2.106176
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5.684458
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4,278
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.9185 1.6289 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 2.8674 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 3.0587 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.9768 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 0.7129 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 0.5577 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.1523 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 0.6017 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.8742 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -1.5978 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -2.5767 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5072 -4.0387 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -4.3542 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -4.9312 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -2.5081 1.0323 N 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 9 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 10 7 1 0 10 11 1 0 11 15 1 6 12 11 1 0 12 14 1 0 13 12 2 0 M END
6,305
0.643084
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2.32656
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4,280
O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1
RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 -5.1984 1.9791 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 1.0431 -3.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 -0.3332 -3.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -0.6768 -2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 0.1462 -2.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 1.5738 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 -2.1374 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -2.6276 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 -3.9790 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -4.8863 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -4.4060 -3.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -3.0517 -3.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -6.2713 -2.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -7.0046 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -6.5293 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -8.4764 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -9.3317 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -10.7034 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -11.2507 -1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -10.3958 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 -9.0240 -2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 -12.7221 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -13.2057 -3.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -13.4466 -1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -14.8286 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 -15.7436 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -17.0942 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -17.5682 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -16.6421 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -15.2960 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -19.0088 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -19.4361 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -20.8433 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -21.7613 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -21.1463 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -19.7816 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 2 0 8 9 1 0 10 13 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 14 1 0 14 15 2 0 16 14 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 21 2 0 20 19 1 0 21 16 1 0 22 19 1 0 22 24 1 0 23 22 2 0 24 25 1 0 25 30 2 0 26 27 2 0 26 25 1 0 27 28 1 0 28 31 1 0 28 29 2 0 30 29 1 0 31 32 2 0 32 33 1 0 34 33 1 0 35 34 1 0 36 35 1 0 36 31 1 0 M END
6,311
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3.766056
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4,281
C/N=C(\NC)NCc1ccccc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1319 -2.2766 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -1.4420 0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -1.7240 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -2.8058 2.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -3.8141 2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 -0.6279 1.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -0.7299 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -1.4164 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 -2.7423 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -3.3889 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -2.7170 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6929 -1.4013 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -0.7760 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 0.8919 0.0375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 13 1 0 M END
6,313
-0.602932
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-1.75162
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5.493979
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4,282
C=C(O[P@@]([O])(=O)O)C(=O)O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1336 0.4134 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.0212 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 -1.3999 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -2.3116 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 -1.5914 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 0.8406 -0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.7255 0.2565 P 0 0 1 0 0 0 0 0 0 0 0 0 5.1692 2.5441 -0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 2.6874 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 0.7162 1.1893 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 2 0 3 5 1 0 6 2 1 0 6 7 1 0 7 8 2 0 7 10 1 0 7 9 1 0 M RAD 1 10 2 M END
6,315
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0.270665
2.118956
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2.74835
5.76065
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4,283
CC(C)NC[C@H](O)c1ccc([N+](=O)[O-])cc1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.8642 -4.1025 -3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 -3.0580 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -3.2061 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -3.0674 -0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -2.6986 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -3.8601 -1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9538 -3.3683 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 -3.2526 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8315 -2.7568 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5363 -2.3749 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 -2.4773 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6915 -2.9772 -2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9035 -1.8547 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3680 -1.7746 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5041 -1.5292 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -4.8114 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 7 1 0 6 5 1 0 6 16 1 1 7 8 2 0 8 9 1 0 10 13 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 14 1 0 15 13 2 0 M CHG 2 13 1 14 -1 M END
6,317
-3.675017
-2.745716
-1.714878
-5.853169
-2.408208
3.444961
-20,785.980448
4,285
c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 0.2307 1.7056 3.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 2.0913 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.5265 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 0.5656 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 0.1916 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 0.7549 3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 0.0620 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -1.1035 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -1.1417 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.2908 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -3.4414 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -3.4035 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -2.2695 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 -4.6341 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 -4.8243 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 -6.0970 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 -6.3513 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -5.3438 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4553 -4.0816 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 -3.8169 -0.3845 C 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 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 11 1 0 15 20 1 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 M END
6,319
-0.477398
-0.297617
-0.689291
-4.634099
-0.209528
4.424571
-21,906.617226
4,287
CBr
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9519 -0.0414 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -0.0415 -0.0862 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 M END
6,323
-2.068384
-0.000321
-0.00013
-7.570207
-0.179595
7.390612
-71,124.997328
4,288
CC
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 1.0122 -0.0310 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.0311 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 M END
6,324
-0.000047
-0.000015
-0.000028
-9.254592
2.851753
12.106345
-2,172.296776
4,289
C=C
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9875 0.0030 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 0.0030 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 M END
6,325
-0.000016
-0.000022
-0.000013
-7.254555
0.511574
7.766129
-2,138.473366
4,291
CCl
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 1.0587 -0.0497 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -0.0497 -0.0440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 M END
6,327
-2.08332
-0.000003
0.000024
-8.065455
0.702054
8.767508
-13,608.646305
4,293
CCBr
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.8800 0.1546 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 0.1007 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.3692 1.1867 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M END
6,332
-0.964456
1.66941
-1.328698
-7.450477
-0.149663
7.300815
-72,194.871186
4,294
CCC
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9054 -0.0205 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 -0.0489 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -0.9147 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M END
6,334
0.032017
0.027463
-0.036044
-8.830094
2.615014
11.445109
-3,242.079505
4,295
C#CC
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9369 0.0728 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 0.0727 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 0.0726 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 3 0 M END
6,335
-0.68659
-0.00007
0.000743
-7.061354
1.689827
8.751181
-3,174.297448
4,296
CCCC[C@](C#N)(Cn1cncn1)c1ccc(Cl)cc1
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 4.6478 -2.2744 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -1.0938 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -1.1836 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -0.0004 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -0.0417 2.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5462 1.1931 3.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.3478 3.6977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.8162 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 1.2184 4.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 2.0153 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 2.1323 2.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -1.2508 3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -2.1791 3.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 -0.0222 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 -1.0031 3.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7289 -0.9468 3.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3771 0.1062 2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6483 1.0986 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 1.0275 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1308 0.1871 2.8294 Cl 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 6 5 14 1 0 5 12 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 13 3 0 14 15 2 0 15 16 1 0 17 20 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END
6,336
2.478859
1.565122
-1.49939
-7.07496
-1.001379
6.073581
-34,313.893477
4,298
C=CCl
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.8864 -0.0064 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.0134 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -1.1110 1.0395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 M END
6,338
-0.959649
0.968234
-0.861973
-7.142989
-0.035375
7.107614
-14,644.770037
4,301
CC#N
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0552 0.0212 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.0212 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 0.0212 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 3 0 M END
6,342
-3.813561
-0.000039
0.000049
-8.881796
0.995937
9.877733
-3,612.445507
4,302
CCS
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0638 -0.0134 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.0294 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.5098 0.9379 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 M END
6,343
-1.09353
1.464467
0.012246
-6.391954
0.76464
7.156594
-13,007.417021
4,303
ClCCl
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9543 0.0132 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -0.3031 -1.7405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 0.0246 -0.0443 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 M END
6,344
-1.069798
0.286951
1.48531
-8.427366
-0.438103
7.989263
-26,114.666872
4,304
FCF
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0618 -0.0296 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -0.4560 -1.1392 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.0308 0.0687 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 M END
6,345
-0.990936
0.465324
1.322309
-9.183842
2.919782
12.103624
-6,502.791652
4,305
N=C=O
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9216 -0.0916 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.0042 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -0.0690 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 2 2 0 M END
6,347
-1.62403
-1.091181
-1.063994
-8.220559
0.081634
8.302194
-4,589.948655
4,306
[S]C#[S]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0028 0.0760 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 0.0760 -0.0650 S 0 0 0 0 0 1 0 0 0 0 0 0 2.4841 0.0760 -0.0650 S 0 0 0 0 0 3 0 0 0 0 0 0 1 2 1 0 1 3 3 0 M RAD 2 2 2 3 2 M END
6,348
-0.000089
0
-0
-7.559323
-2.038133
5.52119
-22,707.180001
4,307
C=NO
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0591 -0.0832 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.1201 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.9126 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 M END
6,350
-0.123542
-0.03275
-0.024198
-7.189248
-0.07075
7.118498
-4,620.71816
4,310
CC(C)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9925 -0.0000 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -0.0458 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -1.3668 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 1.4445 -1.1114 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 M END
6,358
-0.902076
-1.915259
1.350178
-7.363401
-0.209528
7.153873
-73,264.736799
4,311
ClC(Cl)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0915 -0.0498 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -1.6983 0.3625 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 1.0841 1.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -0.0354 0.0840 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 1 1 0 M END
6,359
-0.383835
0.379263
-1.072597
-8.193348
-1.858538
6.33481
-96,136.850932
4,314
CC(C)N
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0544 0.0276 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 0.0762 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 1.4428 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -0.3226 1.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 M END
6,363
0.53096
1.203403
-0.265786
-6.236849
2.089834
8.326684
-4,748.041847
4,316
CC(Cl)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9561 0.0816 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.0752 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -1.5316 -0.6249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 1.3963 -1.1431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 M END
6,365
-1.587844
0.28283
1.598691
-8.280424
-0.329258
7.951167
-27,184.622613
4,317
C=C(Cl)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0049 -0.0359 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -0.0359 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -0.9980 1.1894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 0.9262 -1.0252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 0 M END
6,366
-1.514265
0.000025
-0.000029
-7.246392
-0.459872
6.786519
-27,150.848136
4,319
CC(F)F
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0078 -0.0570 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -0.0795 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.0238 -1.3449 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.9931 0.6426 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 M END
6,368
-1.39298
-1.230945
0.600732
-8.977036
2.881686
11.858722
-7,572.973013
4,322
O=C(Cl)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9937 0.0229 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -0.8662 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.3635 0.8488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 0.1319 0.1085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 3 1 0 2 1 2 0 M END
6,371
0.519133
0.762482
0.458491
-8.884517
-1.771461
7.113056
-28,128.771954
4,323
FC(F)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0155 -0.0809 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.3204 1.1547 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.7746 -0.9792 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.0843 -0.0468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 1 1 0 M END
6,372
-0.741926
-1.249267
-0.265957
-9.077718
0.138778
9.216496
-19,009.113044
4,324
FC(F)F
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9765 0.0387 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -1.1543 -0.3415 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 0.2257 1.3451 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 0.0225 0.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 3 1 0 2 1 1 0 M END
6,373
-0.47512
1.039486
-0.850638
-10.593392
3.17829
13.771682
-9,203.596703
4,325
C[N+](=O)[O-]
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0484 -0.0553 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -0.0600 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 0.6107 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.7420 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 M CHG 2 2 1 4 -1 M END
6,375
-3.475071
0.008158
-0.009687
-8.027359
-1.899355
6.128004
-6,667.042968
4,330
ClC(Cl)(Cl)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9178 0.0818 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -0.7780 -1.4329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -0.7474 1.4924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 1.7708 0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 0.0818 0.0209 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 1 1 0 5 1 1 0 M END
6,383
0.04809
0.000204
-0.00001
-8.370222
-2.530659
5.839563
-108,642.516121
4,332
CC(C)(C)N
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0230 -0.0267 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.0187 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -1.4529 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.6030 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 0.7730 1.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 4 2 1 0 M END
6,385
-1.272296
0.071721
0.101917
-6.245013
1.861259
8.106272
-5,817.878957
4,333
CC(C)(C)O
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9672 -0.0370 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.0355 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.1493 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -1.3613 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.0416 -1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 2 1 0 M END
6,386
-0.8721
1.02561
0.687504
-7.055912
1.795951
8.851864
-6,358.510868
4,334
CC(C)(C)S
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9250 0.0850 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.0717 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.3457 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 1.0467 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.7107 1.6163 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 M END
6,387
-0.936851
-1.12898
-1.110854
-6.296715
0.666679
6.963393
-15,147.027809
4,335
CC(F)(F)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9424 0.0745 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.0551 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.2896 0.2717 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.7569 1.0155 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -0.5284 -1.5432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 4 1 0 5 2 1 0 M END
6,388
-2.130729
0.155203
0.426431
-8.786556
0.185037
8.971594
-20,079.259561
4,336
FC(Cl)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9930 0.0764 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.1812 1.1339 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 1.6824 -0.5957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -1.1976 -1.1967 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 0.0689 -0.0647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 1 1 0 4 1 1 0 M END
6,389
0.057185
0.032341
-0.156948
-8.827373
-1.752413
7.07496
-41,320.622266
4,337
SC(Cl)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0204 -0.0411 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -1.4320 -1.1512 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -0.2209 1.6120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 1.5527 -0.7108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -0.0653 -0.1078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 1 1 0 5 1 1 0 M END
6,390
-1.138868
-0.501399
-0.383684
-7.594698
-1.91296
5.681737
-49,455.328927
4,338
FC(F)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0919 -0.0032 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -1.1961 0.2970 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 0.9186 0.7584 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 0.3532 -1.7275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -0.0107 -0.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 1 3 1 0 4 1 1 0 M END
6,391
0.043459
0.013273
-0.06026
-9.036901
-1.134715
7.902186
-31,515.117055
4,339
FC(F)(F)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0943 -0.0595 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.8606 -0.9659 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.4908 1.1687 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 1.1729 -0.2188 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.0595 -0.0053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 1 1 0 5 1 1 0 M END
6,392
-0.020781
0.00004
0.000423
-9.475004
-0.187759
9.287246
-21,709.698962
4,340
FC(F)(F)F
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0912 0.0338 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 0.4901 -1.1444 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.2053 0.2115 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 0.8166 1.0016 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 0.0338 0.0229 F 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
6,393
-0.000294
-0.000023
-0.000635
-11.660078
4.870838
16.530916
-11,904.335354
4,343
C[Si](C)(C)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9680 -0.0126 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 0.0445 -0.1425 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5114 -0.3933 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 1.7018 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -1.4339 1.1971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 5 1 0 3 2 1 0 M END
6,397
-0.9018
1.892183
-1.712761
-7.894023
1.31431
9.208333
-23,660.864301
4,344
C[Si](C)(Cl)Cl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9621 -0.0054 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.0942 0.0799 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5383 -1.8261 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 0.9497 -1.5868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 0.8722 1.7925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 M END
6,398
-1.696587
-2.395819
-0.054773
-8.304915
0.604093
8.909007
-35,098.485142
4,348
FC(F)(Br)CBr
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9492 0.3345 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 1.2791 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.3560 -0.9015 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 2.5156 -0.8333 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 0.6626 -2.8237 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.1627 0.2278 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 4 1 0 2 1 1 0 5 2 1 0 M END
6,402
-0.893402
-0.822792
1.252563
-7.994705
-1.156484
6.838221
-147,617.772403
4,349
CCC(C)(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7631 -1.4803 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -0.0321 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 1.0806 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 2.4398 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 0.9124 2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.0624 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 5 1 0 4 3 1 0 6 3 1 0 M END
6,403
-0.012479
-0.033369
-0.020595
-8.250492
2.084392
10.334884
-6,451.374838
4,350
CC(C)(C)CO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0739 -0.0094 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 0.0329 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 1.3002 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 0.0325 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.2247 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.3339 -0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 5 2 1 0 6 5 1 0 M END
6,404
-0.781202
1.187978
-0.73757
-7.077681
1.76874
8.846421
-7,428.089512
4,352
CC(C)(O)C#N
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0399 0.0343 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 0.0129 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -0.3734 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 1.3571 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 2.4269 0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -0.8662 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 6 1 0 3 2 1 0 4 5 3 0 M END
6,406
-2.245792
-3.814652
-2.206741
-7.962051
0.52518
8.487231
-7,798.420353
4,354
FC(F)(F)CCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0624 -0.1260 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -1.5230 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -2.4791 0.3035 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -1.6613 0.4306 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -1.7290 -1.4871 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 0.1822 -0.6177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 4 1 0 5 2 1 0 6 1 1 0 M END
6,408
-0.872397
1.253249
1.003128
-8.658663
0.051702
8.710364
-22,779.73305
4,357
COS(=O)(=O)O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8736 -0.1364 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.2619 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -1.7070 -0.4713 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.6019 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -2.7616 0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -1.7257 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 3 5 2 0 6 3 1 0 M END
6,412
-1.879379
2.675244
-1.765847
-8.821931
0.356469
9.1784
-20,123.145656
4,360
Br[C]Br.O=C=O
RDKit 3D 7 4 0 0 0 0 0 0 0 0999 V2000 1.8633 0.8983 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 1.6557 1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 0.9103 -2.4551 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0210 2.1381 -0.9057 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.0231 -3.0438 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -0.4237 -1.6859 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 0.1326 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 3 4 1 0 7 1 2 0 M RAD 1 3 3 M END
6,415
2.236419
-1.169853
0.47746
-6.762029
-3.191895
3.570134
-216,297.281099
4,361
CC(=O)C(C)(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.9336 -0.4618 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 0.1046 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 0.8136 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -0.2473 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -1.7058 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.6968 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -0.1300 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 7 1 0 4 2 1 0 5 4 1 0 6 4 1 0 M END
6,416
2.166752
-1.564333
-0.049966
-6.462704
-0.266672
6.196032
-8,465.334026
4,363
CC(Cl)(Cl)C(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9525 -0.0138 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.0568 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -1.3406 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -2.3370 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -1.3738 1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 0.8031 -0.7918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 1.0829 1.8612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 5 1 0 4 3 2 0 6 2 1 0 M END
6,418
-0.242208
2.075445
-0.324581
-8.051849
-1.393223
6.658626
-32,315.361967
4,364
ClC(Cl)C(Cl)(Cl)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9899 0.1313 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 1.4295 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 1.4060 2.4048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.9053 -0.1207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 1.3991 0.7495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -0.0044 -1.6733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.0027 -0.0049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 2 5 1 0 2 3 1 0 4 2 1 0 6 1 1 0 M END
6,419
-0.369634
-0.796148
0.539558
-8.503558
-1.537443
6.966115
-64,702.20513
4,365
O=C(Cl)C(Cl)(Cl)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9944 0.0056 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 1.0342 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.3892 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.4075 -1.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -2.1534 1.6851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -1.1501 -0.2530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.0845 0.4071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 1 1 0 3 5 1 0 4 3 1 0 6 3 1 0 M END
6,420
0.197043
-0.897524
0.123699
-8.72397
-2.487121
6.236849
-54,210.151501
4,370
CC(C)(O)C(C)(C)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0334 -0.0207 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.0454 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -0.8795 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.5264 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 1.5895 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 2.2885 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 2.2172 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -0.3849 1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 1 0 4 2 1 0 4 7 1 0 5 4 1 0 6 4 1 0 M END
6,425
-0.462111
-2.280449
-0.71445
-6.827337
1.551049
8.378385
-10,544.701332
4,371
FC(F)(Cl)C(Cl)(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0327 -0.1048 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -1.2747 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -1.0152 -2.6221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -2.8396 -0.3190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.2430 -0.9749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -0.2971 1.1966 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 1.0535 -0.5079 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 0.0027 0.0910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 6 1 0 2 4 1 0 2 1 1 0 3 2 1 0 5 2 1 0 7 1 1 0 M END
6,426
0.102844
-0.17988
-0.140997
-8.81921
-1.575539
7.243671
-57,596.759281
4,372
FC(Cl)(Cl)C(F)(Cl)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9620 0.0434 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 0.2775 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 1.4548 -1.7978 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -1.0255 -2.4433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 0.3194 -1.4011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -1.1339 0.5339 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 1.3464 1.1795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 0.0015 0.1373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 6 1 0 1 7 1 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 M END
6,427
0.000002
-0.000017
0.000004
-8.664105
-1.379617
7.284488
-57,596.62972
4,373
FC(F)(Cl)C(F)(F)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9908 0.0634 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 0.3904 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 1.5814 -1.7319 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.5493 -2.2038 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 0.4341 -1.4208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.1276 0.4475 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 1.0031 0.9194 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.0197 0.1364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 6 1 0 1 7 1 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 M END
6,429
-0.000002
-0.000009
0.000025
-9.319899
-1.025869
8.29403
-37,985.580463
4,376
FC(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.3186 -0.0593 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -1.1187 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -2.2442 -0.8175 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.6399 -2.2814 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -1.3999 -1.2740 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -0.4713 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -1.5603 1.8145 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -0.7358 1.3639 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 0.5312 2.2461 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.2132 0.0692 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 1.0600 -0.3839 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 6 1 0 2 3 1 0 2 1 1 0 4 2 1 0 5 2 1 0 6 7 1 0 6 9 1 0 8 6 1 0 11 1 1 0 M END
6,432
0.033655
-0.075694
0.007666
-10.092703
1.3388
11.431503
-24,844.937283
4,377
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
RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.3100 -0.0591 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.3885 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.8036 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -3.0791 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -3.3455 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -3.4133 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -4.0941 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -3.7856 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -2.3194 -3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -1.8333 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -1.6903 -4.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -4.1308 -4.1808 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 -4.5940 -2.8390 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -5.4329 -1.8129 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -3.6958 -0.6812 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -2.1427 -2.4685 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -4.0918 -2.9784 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -4.5531 -0.1146 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -2.4005 0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -4.1310 -1.5578 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -3.0660 0.3628 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -1.8720 -2.9099 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.8872 -1.5995 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -0.1923 -1.1897 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 0.4731 -1.9287 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 1.2819 0.5061 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.6675 1.2320 F 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 1 27 1 0 2 1 1 0 3 23 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 21 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 5 1 0 7 14 1 0 7 15 1 0 8 13 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 8 1 0 16 6 1 0 17 6 1 0 20 4 1 0 22 3 1 0 24 2 1 0 25 2 1 0 M END
6,434
2.654591
-1.23511
-1.578726
-8.343011
-1.12383
7.21918
-56,925.814725
4,378
O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 1.0784 0.8203 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.6541 0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 0.7036 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -0.6626 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -1.1056 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -1.3045 -1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -1.0404 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -1.6926 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 0.0190 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 0.9409 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 1.1550 1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 1.7966 1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 0.7018 2.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -0.1249 3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -0.4759 4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -0.5366 3.7053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -0.2466 2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.8369 2.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 2.1305 2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 1.6904 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 2 0 3 10 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 1 1 0 10 11 1 0 10 19 1 0 10 17 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 2 0 16 14 1 0 17 16 1 0 18 17 2 0 20 3 1 0 M END
6,435
-0.020539
-1.111384
0.168886
-7.64912
-2.163305
5.485815
-30,730.729819
4,379
C[C]CC[CH]O.[CH2][C@@H]1[CH][C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.[CH]C[CH2]
RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 1.1545 0.1777 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 0.3909 0.2436 C 0 0 0 0 0 2 0 0 0 0 0 0 1.8733 1.1654 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 1.1966 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 1.0201 -0.9229 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1105 0.2571 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.4898 1.1666 C 0 0 0 0 0 2 0 0 0 0 0 0 5.4293 1.5264 1.0888 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1924 -0.0762 0.4128 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0538 -1.3914 -0.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1896 -1.2312 -0.4200 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5806 -2.5639 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2162 -3.0580 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -3.5239 1.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4410 -2.8704 0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9284 -3.0787 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 -3.2304 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 -3.0896 2.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3717 -3.7251 3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -3.1928 4.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -4.1090 5.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -3.9272 6.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -5.1763 5.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -5.0079 4.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -3.6278 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -5.0717 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -2.4702 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 0.6931 -1.8064 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 4 5 1 0 6 8 1 0 6 7 1 0 10 15 1 0 10 9 1 1 11 10 1 0 11 12 1 0 12 27 1 1 12 13 1 0 14 26 1 6 14 13 1 0 14 18 1 0 15 25 1 6 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 19 1 1 19 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 21 1 0 24 23 1 0 28 5 1 0 M RAD 6 2 3 5 2 7 3 8 2 9 2 11 2 M END
6,437
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