Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
8,910
C=CSC=C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1256 -0.1914 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.0751 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 1.0715 -0.9808 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 0.7301 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 1.3645 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 5 4 2 0 M END
12,321
0.528341
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0.742997
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0.136057
5.76065
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8,911
C=C(C)CCC(=C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.2320 -0.5721 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 0.5341 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 1.8150 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.1262 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 -0.4127 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -0.7500 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -0.0472 -2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 -1.9185 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 M END
12,322
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6.889923
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8,912
CC(C)CC[C@@H](C)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 2.8699 -1.5935 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.1234 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 0.1969 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 0.2375 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 0.2377 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.6379 2.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7380 0.5732 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 1.9278 2.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 M END
12,323
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9.03418
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8,913
O=C(Cl)/C=C/C(=O)Cl
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2544 0.0150 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.1416 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.0859 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 0.0897 0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.3202 -1.2884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -0.0408 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.2152 -2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 0.1910 0.0266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 2 0 5 3 1 0 6 1 1 0 6 8 1 0 7 6 2 0 M END
12,324
0.000167
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8,914
N[C@@H](CS/C(Cl)=C\Cl)C(=O)O
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 0.8104 0.3401 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 1.8262 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3642 2.2333 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.7724 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 3.1650 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 2.2544 1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.0904 1.2531 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -1.6978 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -2.7785 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -2.8308 3.1617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -1.8898 -0.7946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 6 1 1 3 5 1 0 3 2 1 0 4 3 2 0 8 7 1 0 8 9 2 0 9 10 1 0 11 8 1 0 M END
12,325
0.28821
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3.86599
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5.575613
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8,915
CCCCCCCCCCC(=O)OCC
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 4.6747 -0.3051 3.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 0.6132 2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 0.0768 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 0.9918 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 0.4443 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 1.3018 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 2.6733 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5984 3.5377 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0289 2.9850 -4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 2.8626 -5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3369 2.4237 -6.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 2.2581 -6.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 2.2393 -7.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 1.8349 -8.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 3.0371 -9.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 M END
12,327
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COC(=O)CCCCC(=O)O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.5352 1.2753 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.0073 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 1.3867 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 1.9176 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.0576 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 1.4601 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 1.1232 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 1.5237 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 1.1934 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 0.6678 -1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0267 1.5368 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 2 0 6 7 1 0 6 5 1 0 8 9 1 0 8 7 1 0 9 10 2 0 11 9 1 0 M END
12,328
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8,917
COC(=O)CCCCC(=O)OC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9336 -2.6525 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -2.4495 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -1.4003 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -0.6643 1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -1.3088 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 -2.0124 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -1.8878 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 -2.5817 2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 -4.0821 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 -4.6965 3.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 -4.6715 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -6.0963 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 9 1 0 12 11 1 0 M END
12,329
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CCCCC=C(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.7859 -2.5974 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -2.7246 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.4535 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -1.5507 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -1.6438 2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -2.5934 3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 -3.8162 3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -2.4994 5.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 8 1 0 7 6 1 0 M END
12,330
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CC(C)CCCCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9206 -0.0680 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.0749 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 1.4849 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -0.2850 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.4556 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -0.8261 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -1.0135 2.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 -1.4186 4.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END
12,331
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CCC(CC)[N+](=O)[O-]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.2107 0.6234 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 0.1699 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -1.3147 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -1.7553 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -3.2424 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 -1.5778 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 -2.3637 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -0.9837 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 8 6 2 0 M CHG 2 6 1 7 -1 M END
12,333
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CCCCSC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7578 -0.0305 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 0.0655 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 -1.0276 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -0.9237 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -2.2149 1.9707 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 -1.7035 3.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END
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CC(C)CCCC(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.2588 0.6643 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -0.4255 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -1.1091 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 0.1197 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 0.5517 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 1.0428 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 1.4483 -2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 1.4351 -1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 1.8546 -3.7332 O 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 1 0 6 5 1 0 7 6 1 0 7 8 2 0 9 7 1 0 M END
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CC(=O)OCOC(C)=O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.2168 -1.2099 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -1.4263 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -2.0357 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -0.8110 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -0.9567 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -2.1004 1.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -1.9108 3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -0.8372 3.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -3.2218 3.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END
12,345
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CC(C)COCC(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.9487 0.9182 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.0301 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 0.6183 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -0.4888 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -1.1608 0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -1.6603 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -2.2499 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -2.9528 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -1.1762 2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 9 1 0 7 8 1 0 M END
12,346
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CCCCCC[C@@H](C)Cl
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 6.8821 -2.0792 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -2.3624 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -2.4506 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 -2.8103 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -1.8041 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -0.4231 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.5831 -1.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5442 0.8827 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.0136 -3.0138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 0 7 8 1 6 9 7 1 0 M END
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8129 -0.0532 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -0.0265 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 1.2022 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 1.2346 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0068 2.4735 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 2.5196 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 2.5421 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 M END
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RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3564 -0.3720 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -1.5607 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -1.5136 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -0.1450 -1.0610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -0.4620 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 0.6899 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 0.6898 1.7333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 1 1 0 5 6 1 0 6 7 1 0 M END
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CCCCOCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.1676 -2.0900 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -1.1108 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -1.7790 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -0.8093 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -1.5019 -1.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -0.6854 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -1.5019 -2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 M END
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CCCCSC#N
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0665 0.1139 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 0.0528 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.2139 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -1.2536 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -2.8019 -1.6468 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8897 -2.6196 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0504 -2.5234 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 3 0 M END
12,357
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[C][N][O]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9107 -0.0383 -0.0339 C 0 0 0 0 0 1 0 0 0 0 0 0 2.0822 -0.0383 -0.0339 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3502 -0.0383 -0.0339 O 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 2 M END
12,360
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0
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OCCOCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4598 0.2248 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 -0.7039 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.8127 0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -1.5783 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -1.5914 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -2.5693 2.7510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 1.5124 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 M END
12,361
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COCOCOC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.2099 2.2550 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 1.0306 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 0.1376 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 0.5886 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 0.4933 -2.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.8194 -3.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -1.3909 -2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 M END
12,362
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RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 1.7343 -0.1479 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -1.2635 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.5394 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -0.5282 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.7656 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.5804 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 1.1026 -0.5335 C 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 2 0 5 6 1 0 7 1 1 0 7 6 1 0 M END
12,363
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0568 0.0955 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 0.9987 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 1.0523 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.9467 -2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 2.5735 -3.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 1.9979 -2.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 0.0445 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -0.8631 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -1.4942 1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.9210 1.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 8 1 0 8 10 1 0 8 9 2 0 M END
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RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 4.4444 -1.0130 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -1.4876 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.8939 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.6236 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 1.1941 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 1.1071 2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 1.7717 3.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 1.6993 3.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9614 2.3727 5.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4853 2.3099 5.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 2.9853 6.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 2.9297 6.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0207 3.6031 7.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5469 3.5487 8.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0755 4.2503 9.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6011 3.6188 10.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9848 4.1899 11.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9707 2.3158 10.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5894 1.5926 11.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1762 1.0397 11.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 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 13 14 1 0 14 15 1 0 15 16 1 0 16 18 1 0 16 17 2 0 18 19 1 0 20 19 1 0 M END
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RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.8908 -0.3096 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -0.1859 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 0.6773 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 0.8064 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 1.6858 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 1.8092 2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 2.7215 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 2.7833 3.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2312 3.7806 4.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 1.4869 3.6125 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 5 1 0 6 7 1 0 7 8 1 0 8 10 1 0 8 9 1 1 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9264 -0.0571 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -1.4837 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -2.6198 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -3.9760 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -5.4641 -1.8156 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.3522 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 0.0651 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 0.6584 -1.7414 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 7 8 1 0 7 6 1 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.5780 1.2229 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 0.0135 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -1.2221 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.0457 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -2.3285 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -2.8703 -3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -1.9308 -4.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 -1.1478 -5.4882 C 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 3 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.4288 -2.8092 3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -1.5426 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -1.6472 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -1.9141 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -3.3962 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -3.6397 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -3.0007 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -2.4848 -1.9294 N 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 3 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1153 0.1517 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 1.1429 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 2.2856 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 2.1195 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.1062 -2.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.7509 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 0.8310 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 0.4640 2.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 8 2 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9595 1.8249 4.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 0.6371 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 1.0833 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -0.2916 1.1477 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 -1.0405 0.3815 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 0.0035 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -0.2013 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.5904 -2.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 M END
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.6940 0.2417 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.0549 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.6936 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -1.3472 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -0.2419 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 1.0547 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.6931 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.3465 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 1 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.8750 -0.6341 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -1.1752 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -1.7503 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -2.9686 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -4.0856 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -1.6402 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -2.1006 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -1.0009 -3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.4935 -3.5128 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 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.2857 -0.1573 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -1.6299 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -1.7184 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -3.0535 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -3.0137 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -2.3473 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -3.3130 -2.7106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.5639 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -0.0351 3.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 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 9 1 0 M END
12,383
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.4068 -0.5383 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -0.7928 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -2.2628 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -2.4809 3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -1.7986 3.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -1.2507 4.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.1775 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.8101 -2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -1.4179 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -1.9101 -3.6464 N 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 3 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 3 0 M END
12,385
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.6636 7.4425 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 6.2152 -2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 5.7228 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 5.1797 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 4.5304 -0.5101 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 2.8182 -1.6637 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 1.5092 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 0.1472 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -0.4370 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -0.7003 -0.2160 C 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 1 0 6 7 1 0 6 5 1 0 8 7 1 0 9 8 1 0 9 10 1 0 M END
12,386
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RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 3.4626 -1.8399 -2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -0.9741 -3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 0.5289 -3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 0.8972 -3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 1.0609 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 1.2774 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 2.5846 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 2.8298 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8281 3.6715 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 3.0888 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 1.8018 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3005 1.2665 3.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 2.1891 4.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 2.9292 5.1660 N 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 1 0 5 6 1 0 7 6 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 13 14 3 0 M END
12,390
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RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.3747 -5.0069 4.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -5.8540 5.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -5.0608 6.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -4.1739 7.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -2.6962 7.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -1.7299 7.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 -1.9694 7.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 -0.9254 7.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 -1.0922 7.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0651 -0.7423 5.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5646 -0.9072 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5109 0.0332 6.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0556 -0.5033 7.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4237 -1.2047 7.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4582 -2.4857 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 14 13 1 0 15 14 1 0 M END
12,392
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RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 4.0637 -2.9480 3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -2.5935 2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -3.2183 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 -2.8708 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -3.5405 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -3.0599 -1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 -3.7349 -3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5206 -3.3888 -4.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7014 -4.0679 -5.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 -3.6011 -6.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 -4.2559 -7.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 -3.7911 -8.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -4.4765 -10.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -4.1272 -11.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 -4.7387 -12.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -5.5562 -13.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 M END
12,395
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RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 6.2831 2.7758 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 1.5139 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 0.2407 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7952 -0.2410 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 -1.5117 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -2.7839 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 -4.0748 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -4.1653 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 -5.4084 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2362 -6.7721 2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -7.4759 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -8.7868 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 -9.9428 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -10.0580 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6371 -10.5866 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 -11.9189 -0.1618 O 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 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 1 0 15 16 1 0 15 14 1 0 M END
12,397
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RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 15.8947 8.8337 6.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1203 7.8455 7.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7858 7.4037 6.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0089 6.4168 7.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6282 6.0119 7.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6644 5.1932 5.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2711 4.7489 5.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2879 3.9107 4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0028 2.7125 4.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0843 1.8615 3.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 0.6327 3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 -0.4427 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6491 -0.0187 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1036 0.4733 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1079 -0.5323 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3016 -1.8093 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3740 -2.7388 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 15 1 0 16 17 1 0 16 15 1 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0322 -0.0683 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -0.0711 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -1.4127 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 1.1070 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.0896 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.2169 2.4816 N 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 5 6 3 0 M END
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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0266 -0.0832 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -0.0158 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 1.4309 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -0.8966 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 -0.6225 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -0.0528 -2.0667 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 5 2 1 0 6 5 2 0 M END
12,417
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ClCC(Cl)(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0725 -0.0834 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -0.8748 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 -0.8659 -1.2504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -0.0914 -2.7169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -2.5693 -1.1407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 0.0478 0.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 5 1 0 2 1 1 0 3 2 1 0 4 2 1 0 M END
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RDKit 3D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.4639 0.9225 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.4025 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 0.2767 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 0.6471 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 1.1769 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 1.3133 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 0.4884 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 1.2132 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 2.5368 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 3.2381 -3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 2.6276 -4.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 1.3125 -3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 0.6135 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.1061 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 2.2314 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 2.7242 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 2.1027 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.9705 3.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.4779 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.0127 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -1.3331 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -2.6542 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -3.7021 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -3.4039 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -2.0747 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 20 1 0 7 14 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 14 19 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 21 2 0 21 22 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.1541 -0.2699 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -0.0930 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.6151 -0.6509 Si 0 0 0 0 0 4 0 0 0 0 0 0 2.5232 1.6041 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 2.9168 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 2.9902 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 2.8961 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 1.9575 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 0.9371 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 9 8 1 0 M END
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1624 0.6991 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -0.6959 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -1.4280 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -0.7096 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 0.7054 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0209 1.4275 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 3.3208 0.0182 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.6556 -0.1292 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.6649 -0.1371 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -3.3211 0.0039 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -1.1441 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -2.2396 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.0050 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 1.1517 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 2.2487 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 1 1 0 2 11 1 0 3 10 1 0 3 2 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 1 0 6 1 2 0 8 5 1 0 9 4 1 0 11 12 2 0 11 13 1 0 14 15 2 0 14 13 1 0 M END
12,443
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12,444
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9,009
CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(O)cc1
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 3.1635 -1.1572 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.3270 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 1.0404 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 1.4432 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 2.1556 3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 3.6386 3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 1.2546 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 2.0114 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 1.8553 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.9312 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 0.1724 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 0.3454 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 0.8492 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 -0.0671 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 1.2291 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 2.1473 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 2.3143 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 1.5490 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 0.6201 2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 0.4670 2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7021 1.6624 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 15 1 0 3 4 2 0 4 5 1 0 6 5 1 0 7 4 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 10 1 0 13 14 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 21 1 0 18 19 2 0 20 19 1 0 M END
12,455
-0.514815
0.06039
-0.14661
-5.613709
-0.02449
5.589218
-24,155.387401
9,010
Oc1ccc2ccccc2c1Cl
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4292 0.7705 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.6437 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.3766 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.7312 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 0.7043 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 1.4250 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 1.3670 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 0.6568 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -0.7608 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -1.4329 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -3.1861 0.0771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -1.4792 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 10 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 12 1 0 9 10 2 0 10 11 1 0 M END
12,459
-0.743919
2.95729
-0.092898
-5.679016
-1.183695
4.495321
-25,053.524403
9,011
C[C@H]1[C@@H](c2ccccc2)OCCN1C
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.0512 0.4216 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 0.1057 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8268 -1.3998 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3817 -1.7213 -1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.9629 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 0.5361 -2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 0.9643 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 1.1786 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -2.3495 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -3.1257 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -3.9745 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -4.0581 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -3.2901 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -2.4456 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 9 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 7 2 1 0 9 14 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 M END
12,460
1.059914
0.576277
-0.184165
-5.300778
0.084355
5.385133
-16,257.891453
9,014
Clc1ccc(Cl)c(Cl)c1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1791 0.6960 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -0.6913 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -1.3941 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.7074 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 0.7007 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 1.3931 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 3.1354 -0.1346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 1.5700 -0.0663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.5838 0.0692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -3.1361 0.1339 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 M END
12,463
-2.110277
0.005041
-0.001306
-7.053191
-1.227233
5.825958
-56,344.261188
9,015
Nc1ccc(Cl)c(Cl)c1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.1780 0.7074 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -0.6781 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -1.3946 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 -0.7047 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.6985 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 1.4319 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 2.8158 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 1.5895 -0.0502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -1.5757 0.0395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -3.1421 0.0979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 6 7 1 0 8 5 1 0 M END
12,464
-2.521175
3.181914
-1.057514
-5.967457
-0.751034
5.216423
-45,344.493073
9,016
Nc1cc(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.6669 1.1893 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.2131 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -0.0223 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -1.2329 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -1.2418 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -0.0098 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 0.0631 0.0174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -2.7389 0.0584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -2.7358 0.0254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -0.0022 -0.0551 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 2.4126 -0.1619 N 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 4 5 2 0 4 9 1 0 5 8 1 0 6 5 1 0 6 7 1 0 10 3 1 0 11 2 1 0 M END
12,466
0.954875
3.801736
0.840172
-6.176984
-1.012264
5.164721
-57,850.545537
9,017
Brc1cc(Br)c(Br)c(Br)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7132 1.1758 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.1598 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.0361 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -1.2410 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.2660 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -0.0371 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 0.0543 0.0013 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -2.9102 0.0009 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -2.8431 0.0026 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 2.8151 0.0053 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 5 1 0 9 4 1 0 M END
12,467
0.377883
0.655326
0.000512
-7.028701
-1.825884
5.202817
-286,409.48409
9,018
Clc1cc(Cl)c(Cl)c(Cl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6985 1.2009 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 1.1856 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.0111 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -1.2152 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -1.2383 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -0.0105 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 0.0440 -0.0042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -2.7410 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -2.6973 0.0055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 2.7020 0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 3 4 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 M END
12,468
0.50156
0.869851
-0.000507
-7.121219
-1.278935
5.842284
-56,344.365635
9,019
Nc1cc(Cl)c(Cl)c(Cl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6782 1.2036 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.2146 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.0113 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.2084 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -1.2364 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -0.0013 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 0.0671 0.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -2.7385 0.0665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -2.6953 0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 2.4128 -0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 8 1 0 6 5 1 0 6 7 1 0 10 2 1 0 M END
12,469
2.318343
3.97643
0.928651
-6.051812
-0.770082
5.28173
-45,344.483202
9,020
Nc1c(Cl)cc(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6922 1.2027 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 1.1985 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.0012 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.1984 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.2578 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -0.0105 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 0.0083 -0.0461 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -2.4492 -0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -2.7083 -0.0425 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 2.7208 0.0499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 5 1 0 9 4 1 0 M END
12,471
-0.943617
-1.643939
0.853822
-6.02188
-0.83539
5.18649
-45,344.720157
9,022
O=C(O)c1ccc[nH]1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2219 0.0201 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 1.1312 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 0.7042 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -0.6794 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -1.1180 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -1.4712 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -2.5940 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -0.8430 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 1 1 0 5 4 2 0 6 4 1 0 6 8 1 0 7 6 2 0 M END
12,473
-1.605154
4.917511
1.339929
-6.370185
-0.876207
5.493979
-10,849.9877
9,023
O=C1OC(=O)C2=C1CCCC2
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.1892 -0.6901 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 0.7124 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 1.5333 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 0.6661 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -0.6735 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -1.5257 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.1420 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.2566 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.0171 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 1.1176 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 2.2269 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 10 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 2 0 M END
12,475
-5.36064
0.03268
-0.028415
-7.76885
-2.647668
5.121183
-14,567.86346
9,028
c1ccc(-n2cccc2)cc1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4263 -0.0624 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 1.1768 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.2554 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 0.0857 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -1.1583 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -1.2272 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 0.1589 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -0.7498 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -0.3351 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 0.8664 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 1.1491 0.3791 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 7 11 1 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 M END
12,480
-1.470178
-0.075586
0.079967
-5.654526
-0.345585
5.308941
-12,006.183799
9,029
O=Cc1cc(Cl)ccc1O
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3929 -0.0611 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 1.1850 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 1.2807 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.1093 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.1410 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.2224 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -2.7916 -0.0319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 0.1618 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -0.8309 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 2.4814 -0.0605 O 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 7 1 0 6 1 1 0 8 4 1 0 9 8 2 0 10 3 1 0 M END
12,481
-3.029514
4.205757
0.209415
-6.547059
-1.907518
4.639541
-23,956.437435
9,030
CCOC(=O)c1ccc(C(=O)OCC)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2623 -1.7634 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -1.2459 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 -0.1564 -1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 1.0812 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 1.3151 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 2.1279 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 3.4583 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 4.4747 -2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 4.1678 -3.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 2.8373 -4.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 1.8212 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 5.2139 -4.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 4.9777 -6.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 6.4548 -4.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 7.5428 -5.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 7.7286 -5.4429 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 2 0 6 7 2 0 6 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 14 1 0 12 9 1 0 13 12 2 0 15 14 1 0 16 15 1 0 M END
12,483
0.296493
-0.035579
0.056887
-7.167479
-1.869422
5.298057
-20,861.472001
9,031
Brc1cc(Br)c(Br)cc1Br
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7360 1.1790 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 1.2621 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 0.0894 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -1.1508 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -1.2339 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.0611 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.0809 -0.0342 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -2.9700 -0.0292 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 0.1091 -0.0288 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.9983 -0.0345 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 3 9 1 0 5 4 1 0 5 8 1 0 6 5 2 0 7 6 1 0 10 2 1 0 M END
12,486
-0.000004
-0.000017
-0.000311
-6.941624
-1.635404
5.30622
-286,409.523458
9,032
Nc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7433 1.1686 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 1.2754 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 0.0715 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -1.1664 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 -1.2512 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.0682 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -0.0989 -0.0237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -2.8287 -0.0408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 0.1331 -0.0268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 2.5110 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 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 8 5 1 0 9 3 1 0 M END
12,487
1.333994
2.945952
-0.956306
-6.027322
-0.805457
5.221865
-45,344.615776
9,033
Cc1ccc[nH]1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.8737 -0.0924 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -0.0089 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 1.0776 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 0.5893 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -0.7855 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -1.1369 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 5 1 0 M END
12,489
-0.934574
-1.718774
-0.003244
-5.238192
1.366012
6.604203
-6,788.864762
9,034
O=C(O)c1ccc(O)c(C(=O)O)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3207 0.0039 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.2463 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 1.3534 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 0.2104 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -1.0290 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -1.1536 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -2.4606 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -2.5774 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -3.5379 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 0.1874 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -0.8497 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 1.3509 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 2.5730 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 13 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 8 2 0 9 7 1 0 10 4 1 0 10 12 1 0 11 10 2 0 M END
12,490
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CCC(=O)Oc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 4.0760 -0.0770 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 1.0444 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 1.9368 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 1.8141 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 2.9213 1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 3.8914 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 5.1991 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 6.2162 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 5.9248 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 4.6092 3.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 3.5803 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 11 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 10 1 0 M END
12,497
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6.255897
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9,037
C/C=C/c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9523 0.4679 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 0.6368 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3264 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -0.2396 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.3752 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -1.3521 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -0.1874 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8454 0.9510 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 0.9263 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 M END
12,500
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9,039
O=C1C=CC(=NCl)C=C1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3906 1.3884 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 1.1182 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -0.2698 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -0.4965 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -1.3517 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -1.0825 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 0.3011 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 0.3732 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 1.9854 0.3096 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 1 1 0 7 8 2 0 8 9 1 0 M END
12,505
-0.411217
0.450339
0.063293
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3.864017
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9,040
CC(=O)OC[C@H]1CCCO1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 7.1522 0.3142 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.0184 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 0.5731 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -0.9627 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 -1.3555 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.3819 1.6734 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1535 -2.7680 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -4.2668 3.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -4.6942 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -3.5958 0.9665 O 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 6 6 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 10 6 1 0 M END
12,506
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0.221341
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0.451709
7.080402
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9,041
C=Cc1ccc(OC)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 3.1613 1.0477 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -0.3389 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -1.2229 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -0.8645 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -1.8553 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -3.2183 -3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -3.5509 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -2.5784 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -4.2932 -3.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -4.1721 -5.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 6 1 0 10 9 2 0 M END
12,507
0.061617
1.527985
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4.917097
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9,042
CCC(=O)OC(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9589 -1.8858 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -1.0845 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -0.3013 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -0.3126 -2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 0.4191 -1.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 1.2300 -3.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 2.5597 -2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 1.3809 -3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 7 1 0 6 5 1 0 8 6 1 0 M END
12,508
1.591485
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0.503411
7.722591
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9,044
O=C1CCC(=O)CC1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7340 1.2854 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.2851 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 0.0002 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0009 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -1.2857 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -1.2854 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -0.0005 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0013 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 2 0 6 7 1 0 6 5 1 0 7 8 2 0 M END
12,511
0.000691
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5.842284
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9,046
Cc1ccc(C)s1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7265 0.1853 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 0.0749 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 1.0751 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.6052 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -0.7575 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -1.4866 -0.0647 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -1.5977 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 5 7 1 0 6 2 1 0 6 5 1 0 M END
12,514
0.166795
0.481956
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5.717112
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9,047
CCOC(=O)C=C(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.3275 0.6132 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.2302 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -1.5692 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -1.7480 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.8382 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -3.1675 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -3.7280 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 -2.9973 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -5.2034 1.2604 C 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 5 4 2 0 6 7 2 0 7 8 1 0 7 9 1 0 M END
12,516
-0.474997
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0.341025
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6.049091
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9,049
Pc1ccccc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.3942 -0.0715 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 1.1727 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 1.2550 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.0930 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -1.1532 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -1.2353 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 0.1488 -0.0432 P 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 7 1 0 4 3 2 0 5 6 2 0 6 1 1 0 M END
12,519
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0.242966
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6.016437
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9,050
CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O
RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 4.9795 -4.6919 -15.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -4.1954 -14.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6019 -5.2459 -13.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -4.7748 -11.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -4.4837 -10.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -4.0286 -9.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -5.1150 -8.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -4.7227 -6.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 -4.1607 -6.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9700 -2.8503 -7.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -1.6296 -6.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6739 -0.3256 -7.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 0.9412 -7.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 1.0251 -7.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 2.3314 -7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 2.4278 -8.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 3.7447 -7.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 3.8480 -6.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 3.3119 -5.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 4.5528 -5.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 -5.2015 -6.6646 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 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 15 1 0 14 13 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 19 2 0 18 20 1 0 9 21 1 6 M END
12,520
3.44976
2.019766
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0.212249
7.238228
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9,052
NC(=O)CCC(=O)O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4364 -0.0378 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 1.4498 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 2.4246 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 3.1374 2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 2.4478 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -0.4565 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 0.3324 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -1.7659 0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 1 1 0 6 7 2 0 8 6 1 0 M END
12,522
0.24349
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6.563386
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9,053
CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
RDKit 3D 20 19 0 0 1 0 0 0 0 0999 V2000 10.5581 -2.3575 8.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1033 -1.8272 7.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 -1.3121 6.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5594 -0.0886 5.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5475 -2.3763 5.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 -3.6191 5.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2012 -4.5530 4.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0381 -5.7082 4.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1201 -6.5870 3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 -5.2652 3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5929 -5.2395 4.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8026 -4.6492 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2530 -5.3581 2.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3569 -4.5295 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7081 -6.8082 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1372 -7.6310 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0223 -7.8572 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3740 -8.8514 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1399 -9.1462 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5386 -8.3581 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 6 1 0 5 3 1 0 7 6 1 0 8 7 1 0 8 9 1 6 10 11 1 0 10 8 1 0 12 11 1 0 13 15 1 0 13 12 1 0 13 14 1 1 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 1 0 M END
12,523
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1.975547
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CCCCSCC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8227 -0.4489 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -1.0890 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -0.8039 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -1.4206 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -3.2602 1.0541 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -3.6580 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -3.2131 3.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END
12,528
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1.382338
7.216459
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CCCCCCCCCCCCC(=O)O
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 3.3285 -1.7214 5.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -0.5089 4.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 0.8419 5.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 1.2454 5.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.4649 4.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 2.0373 4.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 1.0885 4.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 1.6794 4.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 0.7201 4.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 1.2529 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8591 2.4732 5.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8506 2.2161 7.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9899 1.3178 7.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9296 0.9754 6.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9107 0.9191 8.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 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 12 13 1 0 13 15 1 0 14 13 2 0 M END
12,530
-3.584903
1.777672
0.76955
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0.288441
7.640957
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9,060
CCCCCCCCCCCCCCCCCC#N
RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 5.6704 5.1487 -4.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 4.5154 -4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 4.2277 -2.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 3.1537 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 2.7589 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 3.8778 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 3.4337 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2023 3.0040 2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 2.6409 3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7829 2.2040 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9374 1.8411 5.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3562 1.3971 5.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5053 1.0307 7.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9393 0.6301 7.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1184 0.1896 9.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0688 -1.3220 9.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7302 -2.0447 9.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4981 -2.3421 7.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3279 -2.5947 6.5206 N 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 8 9 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 15 16 1 0 17 16 1 0 18 17 1 0 19 18 3 0 M END
12,532
0.909687
0.892186
3.472724
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0.887091
8.647778
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9,061
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RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 2.0612 2.1120 5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 3.0664 4.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.7005 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 1.4087 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 1.5935 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 2.0744 2.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 1.1103 3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 1.5376 4.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5387 0.9335 4.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 1.3306 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 0.8751 2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5984 -0.6471 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7005 -1.4623 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8748 -1.1175 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1084 -2.0403 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -1.9406 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -2.8259 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -2.2896 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 -2.2519 -4.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 17 1 0 19 18 2 0 M END
12,533
1.972815
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2.251166
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6.160658
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