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
860
Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
RDKit 3D 25 26 0 0 1 0 0 0 0 0999 V2000 4.0280 -0.2287 4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 0.2898 3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 1.2266 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 1.7100 1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.1998 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 1.5633 -0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.2466 1.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -0.2696 2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -1.1147 3.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 2.7122 0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7562 4.0646 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 4.6159 0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9290 3.3077 0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9963 2.2242 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8246 3.2445 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 4.3443 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8651 4.7498 0.5416 P 0 0 1 0 0 0 0 0 0 0 0 0 9.5220 4.6074 1.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2356 4.0299 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1151 6.3059 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 7.4838 0.7857 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7658 7.4355 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3656 7.3246 2.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9626 8.8151 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 5.2733 -0.3102 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 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 10 4 1 1 10 11 1 0 12 11 1 0 13 12 1 0 14 10 1 0 14 13 1 0 13 15 1 6 16 15 1 0 17 16 1 0 17 18 2 0 17 19 1 6 20 17 1 0 20 21 1 0 21 23 1 0 22 21 2 0 24 21 1 0 12 25 1 6 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.8475 2.4561 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 2.5968 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1543 1.3908 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6474 1.5053 -0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3365 0.1495 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 0.2333 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 1.4032 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 2.5048 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 2.5020 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 3.7585 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 4.7947 1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7699 3.7164 0.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 2.6294 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 1.4440 0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7773 2.5972 0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.2164 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 2.7868 -1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 16 1 1 4 5 1 1 4 3 1 0 4 9 1 0 6 5 1 0 6 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 12 1 0 10 11 2 0 13 12 2 0 14 13 1 0 15 13 1 0 17 2 1 0 M END
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[O][SH]1CCCC1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6365 -0.9758 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 0.3746 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 1.3955 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 0.4839 0.0316 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 0.4778 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7145 -1.1194 0.3249 C 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 4 6 1 0 5 4 1 0 M RAD 1 5 2 M END
1,128
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864
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.9214 -0.3799 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -0.4076 0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1343 0.9610 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 1.6137 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.2594 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 0.1851 2.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 1.9635 1.8307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 2.9636 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 3.3309 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 2.6344 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 2.8692 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 3.5464 1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -0.9605 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 -0.0559 0.8134 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9995 -0.2927 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5229 -1.5577 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8963 -1.7531 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8007 -0.7100 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2770 0.5508 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 0.7569 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2556 -1.0145 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6726 -2.1740 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1210 0.0437 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5313 -0.1484 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.3103 -0.7699 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7658 -2.2100 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8509 -2.3218 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3038 -1.4064 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3080 -3.5766 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1073 1.2182 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4457 2.2347 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3903 1.2156 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 7 1 0 5 6 1 0 8 12 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 4 1 0 11 10 2 0 2 13 1 1 13 14 1 0 15 14 1 0 15 20 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 23 1 0 21 18 1 0 22 21 2 0 24 23 1 0 24 25 1 1 26 25 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 31 2 0 30 24 1 0 32 30 1 0 M END
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870
Cc1c[nH]c(=O)[nH]c1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9145 0.0951 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.1402 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 1.2835 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 1.2940 -0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 0.1461 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 0.1709 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -1.0134 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -1.1364 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -2.2399 -0.1162 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 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 M END
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Cc1ncsc1CCO
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0580 -0.6596 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -0.5268 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 0.6477 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 0.2775 -0.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -1.4202 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -1.6864 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 2.0667 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 2.6675 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 1.9662 -2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 7 1 0 4 3 1 0 5 6 2 0 5 4 1 0 6 2 1 0 8 7 1 0 9 8 1 0 M END
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Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 4.6658 -0.5028 3.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -0.1118 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 1.0418 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 1.4007 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 0.6010 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 0.9196 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -0.5719 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -1.0274 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 -2.0985 1.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 2.6618 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4871 3.8644 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 5.0239 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3323 4.2629 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6172 3.0438 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 4.9636 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6281 4.1539 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3440 2.7724 2.9234 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 2.7176 3.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 1.6267 1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 2.6301 3.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0307 5.7163 -0.8435 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 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 10 11 1 0 10 4 1 1 10 14 1 0 11 12 1 0 12 13 1 0 13 15 1 6 14 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 20 1 0 19 17 1 0 12 21 1 6 M END
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Cc1ccccc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.8975 -0.0551 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -0.0320 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 1.1763 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 1.1948 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.0019 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -1.2158 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -1.2280 -0.0895 C 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 M END
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CC1=CC=C[C@H](O)[C@H]1O
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.9324 0.0291 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.0457 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.1707 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 1.1382 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -0.0160 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.3109 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1093 -1.2810 0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9343 -1.6168 1.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -1.6431 -1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 5 4 2 0 6 5 1 0 6 7 1 0 7 8 1 1 6 9 1 6 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.1214 0.0249 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.2173 0.0248 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -0.5175 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -1.0486 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 M END
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Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.3106 -0.0732 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -1.1526 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -0.6453 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.7355 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 1.0871 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 1.5254 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 2.7438 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.6780 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -0.7222 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -1.3221 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.3578 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 11 1 0 3 2 1 0 4 3 2 0 4 6 1 0 5 4 1 0 5 1 1 0 6 7 2 0 8 6 1 0 8 9 1 0 9 10 2 0 11 9 1 0 M END
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RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 7.5501 -2.9150 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 -3.1992 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 -1.9084 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 -2.1820 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 -2.1321 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -2.4167 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -2.4471 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 -2.6892 -2.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8463 -2.7159 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2095 -2.5101 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 -2.6149 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 -2.8761 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9601 -2.8454 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3431 -2.8018 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3247 -2.8994 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0200 -2.4010 0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6891 -1.9922 2.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1508 -4.3592 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 -3.0762 -2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7534 -2.9685 -2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2836 -3.0937 -4.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4751 -2.9671 -5.3664 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6243 -3.8387 -4.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0582 -3.3508 -3.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8775 -3.8562 -5.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 -3.2948 -6.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 -4.3487 -4.6521 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 2 0 6 5 1 0 7 6 2 0 8 9 1 0 8 6 1 0 9 10 2 0 10 11 1 0 10 4 1 0 11 16 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 15 1 0 15 18 1 0 15 17 1 0 16 15 1 0 19 12 1 0 20 19 2 0 20 9 1 0 21 20 1 0 22 23 1 0 22 21 1 0 23 24 1 0 24 19 1 0 23 25 1 6 22 26 1 6 21 27 1 1 M END
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RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.2040 1.6691 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.8801 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4648 -0.4980 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2731 -1.2447 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -0.5996 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -1.4242 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.8398 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 0.5492 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 1.3424 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 0.7938 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 2.7079 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -1.5784 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 -1.3414 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -1.9785 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -2.7232 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -2.8442 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -2.2150 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -1.4719 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 -3.5767 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -3.3942 -2.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.6012 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 21 1 1 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 12 1 0 7 8 2 0 9 8 1 0 9 11 1 0 10 9 2 0 3 13 1 6 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 20 15 1 0 M END
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RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.1888 0.0386 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 0.4153 0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5453 -0.7965 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.4102 2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -2.6446 2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -3.1989 3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -2.5236 4.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -1.2935 4.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -0.7458 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.0089 -0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 2.3226 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 2 1 0 11 10 1 0 M END
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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 1.2630 -0.7454 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -0.0218 -0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4277 -0.5831 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3367 -2.0847 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -2.3898 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -1.4535 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.0417 -1.8600 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0082 0.9952 -2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 1.2543 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 0.0746 -1.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 0.4047 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.8149 -3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -3.0650 -4.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -3.9954 -3.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -3.6411 -2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -3.4328 -5.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 3 4 1 6 5 4 1 0 6 5 2 0 6 7 1 0 7 11 1 1 7 2 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 3 1 0 12 6 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 5 1 0 16 13 1 0 M END
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C[C@](N)(C(=O)O)c1ccc(-c2nn[nH]n2)cc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.4231 1.1607 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -0.1251 0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1341 -1.1516 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -0.7993 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -1.7416 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -3.0669 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -3.4268 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -2.4798 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -4.0671 4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -3.8094 5.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -5.0092 5.6446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -5.9661 5.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -5.3809 4.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 0.2537 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 1.0325 1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -0.3886 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -0.7860 -1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 17 1 0 2 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 6 9 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 11 1 0 13 9 1 0 13 12 2 0 14 15 2 0 16 14 1 0 M END
1,212
4.974529
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914
C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.9782 -0.0849 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.0325 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0771 -1.2908 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -1.3069 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.0004 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 1.2643 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0757 1.2626 0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5290 2.5539 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 3.8197 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 3.8397 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 2.5330 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 1.3322 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 1.2624 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 13 1 6 6 7 1 0 6 11 1 0 6 5 1 0 7 12 1 1 8 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END
1,213
0.785661
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N[C@]1(C(=O)O)C[C@@H](C(=O)O)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -0.0133 1.1744 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.0145 0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2488 -0.9771 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.2348 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3202 0.2691 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 0.5078 2.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -0.0329 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 0.3002 -1.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -0.2041 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -1.0256 1.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 0.6968 0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 2 9 1 1 4 8 1 6 4 3 1 0 4 1 1 0 4 5 1 0 5 6 2 0 7 5 1 0 9 10 2 0 11 9 1 0 M END
1,214
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C[C@H](N)c1cccc(Cl)c1Cl
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 3.7155 -0.2755 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.0398 0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2283 -0.0858 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -1.2435 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -1.1788 -3.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 0.0368 -4.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 1.1901 -3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 1.1195 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -2.6074 -4.1873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -2.8062 -1.2376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -0.8859 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 2 1 1 1 3 2 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 5 1 0 M END
1,215
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918
N[C@H](C(=O)O)c1cccc(O)c1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.5962 0.9105 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 1.1294 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 0.0581 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -1.2238 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -1.4354 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -0.3628 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -2.6661 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.2885 -0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6100 1.1898 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 2.0017 -1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 0.9613 -2.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.7608 1.1329 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 5 7 1 0 6 5 1 0 8 3 1 0 8 12 1 1 9 10 2 0 9 8 1 0 11 9 1 0 M END
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Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 1.3668 -1.3902 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -0.4536 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.6545 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.6588 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.1954 0.9394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3175 0.3161 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 0.7477 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 0.0111 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -1.1847 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.6123 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -0.8886 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -3.1198 -1.7131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -1.9073 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 0.3635 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.6365 2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 1.1353 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 0.6806 3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -0.2879 4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.7923 4.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.3318 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 15 1 1 6 7 2 0 6 5 1 0 8 14 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 10 1 0 13 9 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 M END
1,218
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Cc1o[nH]c(=O)c1C[C@H](N)C(=O)O
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 3.2406 -1.2050 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 -0.7098 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.4095 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 0.2995 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 1.0164 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 -0.8308 0.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -1.5294 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 1.5372 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 2.9591 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5642 3.7097 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 4.6616 -2.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 3.2318 -2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 3.6851 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 6 7 1 0 8 9 1 0 8 3 1 0 9 13 1 6 10 9 1 0 11 10 2 0 12 10 1 0 M END
1,221
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924
CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C
RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 5.1658 -2.2683 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -1.6569 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.9446 1.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7143 -0.7657 2.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 0.4233 3.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 0.9164 2.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 0.9953 1.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4808 0.4783 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 0.4619 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 1.4753 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.1923 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -1.2963 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -1.8345 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -3.2260 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -4.0696 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -3.5347 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.1607 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -5.4273 1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 2.0973 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 2.0940 2.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 3.3009 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.9019 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.8558 3.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 6 19 1 0 6 5 1 0 7 6 1 0 8 10 1 0 8 7 1 0 8 3 1 0 9 8 1 0 11 12 1 0 7 11 1 6 12 13 2 0 13 14 1 0 13 3 1 0 15 18 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 20 19 1 0 20 23 1 0 20 21 1 0 22 20 1 0 22 21 1 0 M END
1,223
3.662374
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926
C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccccc2)C1
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 2.2521 2.7847 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 1.6613 1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.4444 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 0.0107 0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -1.3819 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 -1.9993 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -1.6537 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -2.6238 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -2.3170 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 -0.9846 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -0.0039 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -0.3192 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 0.8172 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1404 0.9480 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3705 0.8608 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7707 1.4937 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 1.6076 3.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 1.0887 3.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 0.4576 2.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 0.3482 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 -0.6536 -4.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -3.2223 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 -4.3394 -1.4919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 23 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 13 15 1 1 14 4 1 0 15 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 18 1 0 20 19 2 0 21 10 1 0 22 9 1 0 M END
1,225
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RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 3.2375 -3.8078 -6.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -3.5146 -5.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8487 -4.3388 -4.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 -3.9515 -3.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -2.4427 -3.5129 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8481 -1.5814 -4.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -2.0205 -5.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -1.9758 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -0.5182 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.0372 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.7978 -1.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -3.6948 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -4.2027 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -4.0579 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -5.6340 -0.3547 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -3.7748 -5.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -5.1068 -6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -5.0712 -7.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4822 -6.2694 -8.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -6.6032 -7.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -6.2315 -7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -5.1124 -8.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -4.8252 -9.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -5.6202 -8.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -6.7354 -7.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -7.0651 -7.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -8.2640 -6.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -8.6198 -6.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -7.7036 -7.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -3.8569 -8.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 8 1 1 6 5 1 0 7 6 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 14 1 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 20 1 0 21 20 1 0 21 26 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 29 28 1 0 18 30 1 1 M END
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