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
7,925
C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5148 0.0483 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 0.0430 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.8993 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -0.9098 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -2.0615 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -3.0783 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -4.1831 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -4.2943 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -3.2954 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -2.2019 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -5.3510 -1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.2074 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 2.2051 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 3.3125 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 3.4464 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 2.4671 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.3710 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 4.5074 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 8 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 18 1 0 15 16 2 0 17 16 1 0 M END
11,097
0.033516
-0.017132
-0.014994
-5.621872
-0.005442
5.61643
-20,946.29697
7,929
O=Cc1ccccc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4612 -1.1742 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -0.0441 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 1.2278 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 1.3559 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.2367 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -1.0290 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.2695 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -0.7281 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 2.7303 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 3.6333 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 2.8933 -1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 9 4 1 0 9 10 1 0 11 9 2 0 M CHG 2 9 1 10 -1 M END
11,101
-3.753111
-2.35729
1.13528
-7.336189
-2.908897
4.427292
-14,967.992819
7,930
COc1ccccc1OC(=O)Oc1ccccc1OC
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 5.3900 -6.0649 3.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -4.9390 4.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -5.1538 3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -6.4064 3.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -6.4976 3.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -5.3509 3.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -4.0951 3.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -4.0033 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -2.7423 3.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -2.3112 2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -2.8537 1.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -1.1408 3.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 -0.4263 2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -0.2994 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0863 0.4808 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 1.1202 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 0.9974 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 0.2262 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.0515 1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.6092 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 8 9 1 0 10 12 1 0 10 9 1 0 11 10 2 0 13 14 2 0 13 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 19 18 1 0 20 19 1 0 M END
11,104
0.135151
-0.552854
-1.093877
-5.959293
-0.035375
5.923919
-26,017.379733
7,933
ClCCN(CCCl)c1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -4.7208 1.1966 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -0.0887 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3639 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 0.6528 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 1.9480 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 2.2069 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 0.3855 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 1.4729 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 1.9690 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.8164 2.0449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -0.9418 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -1.9205 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -3.5738 -0.1604 Cl 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 6 5 1 0 7 4 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 7 1 0 11 12 1 0 13 12 1 0 M END
11,108
-0.669434
3.171036
-0.883977
-5.532075
-0.155105
5.37697
-37,117.251822
7,934
COc1cc2c(cc1OC)CCN(C)[CH]2
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8333 -0.0182 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -0.2259 0.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.7604 -0.1521 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4154 0.5860 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 1.7072 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 1.5497 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 0.2277 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 -0.8876 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -0.7222 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 -1.8666 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -1.5918 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3924 0.1505 -1.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -1.1218 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 2.6519 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4971 2.8601 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 9 4 1 0 10 11 1 0 12 7 1 0 13 12 1 0 14 6 1 0 14 15 1 0 M RAD 1 3 2 M END
11,110
-5.331086
-3.3872
2.273701
-9.548475
-5.997389
3.551086
-18,282.72639
7,936
CC(C)CNCCOC(=O)c1cccc(N)c1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.6172 -5.0960 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -4.5201 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -4.9027 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -2.9938 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -2.5977 -1.9408 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -1.1535 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 -0.8056 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -1.3410 -3.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -0.5420 -4.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 0.5742 -4.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 -1.1897 -5.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 -0.4608 -6.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -0.9981 -8.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 -2.2878 -8.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -3.0094 -6.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -2.4737 -5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 -0.2477 -9.3061 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 6 5 1 0 7 6 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 16 2 0 11 9 1 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 16 1 0 17 13 1 0 M END
11,115
-0.668675
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4.620493
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7,937
CC(C)CNCCOC(=O)c1ccc(N)cc1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.2243 -1.1741 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 0.1528 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 1.3420 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 0.3590 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.4600 -0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 0.7569 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.9890 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 1.3236 -2.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7271 0.2810 -3.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 -0.8838 -3.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5396 0.7286 -4.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1483 -0.2474 -5.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9251 0.1105 -6.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1184 1.4682 -6.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 2.4479 -5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7309 2.0815 -4.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8520 1.8310 -7.9019 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 2 1 0 6 7 1 0 6 5 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 0 M END
11,117
2.010236
1.530165
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5.017779
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7,939
COc1ccc(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3273 -0.1494 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.1261 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -0.9017 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -0.5908 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -1.5759 2.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -2.8964 2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -3.2319 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -2.2354 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -4.1425 3.3744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 1.0647 1.9430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 10 1 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 M END
11,119
-2.764083
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5.562007
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7,940
COC(=O)C(=O)OC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.0401 -1.0508 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -0.5845 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.0782 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.3128 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 0.4659 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -0.2384 -1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 1.6870 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 2.1684 -1.8784 C 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 7 1 0 5 3 1 0 6 5 2 0 8 7 1 0 M END
11,120
1.814249
0.811443
1.648909
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7.213738
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7,942
CC1=CC(=O)C=CC1=O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9624 0.0324 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.1432 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 1.3112 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 1.3816 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 2.4566 -0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 0.0974 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -1.0774 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.1438 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -2.2241 -0.0154 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 6 7 2 0 6 4 1 0 7 8 1 0 8 9 2 0 8 2 1 0 M END
11,122
-0.623574
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0.035571
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3.836805
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7,943
Nc1ccc(Cl)cc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3831 -0.0549 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 1.1776 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 1.2833 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.0773 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.1663 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.2254 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -2.7916 -0.0202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 0.1377 -0.0498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 2.5193 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 9 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 4 1 0 M END
11,123
-0.240685
3.045611
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5.28173
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7,945
Cc1cccs1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.9536 0.0524 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.0018 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 1.0350 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 0.6172 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -0.7410 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 -1.5318 0.0698 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 M END
11,126
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0.674678
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5.907592
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7,946
CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.0348 1.9779 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 2.0120 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 1.6129 -3.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 3.3876 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 4.4626 -1.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 1.0563 -1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 1.2569 0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1218 -0.1251 0.9987 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5705 -0.5791 1.2657 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5753 0.2130 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4405 1.7145 0.7259 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0537 2.1356 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 2.6006 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1185 3.9692 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8690 -0.2709 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -1.9652 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -0.0882 2.1847 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 7 6 1 6 7 12 1 0 7 8 1 0 8 9 1 0 8 17 1 1 10 11 1 0 10 15 1 1 10 9 1 0 11 12 1 0 13 14 1 0 11 13 1 6 9 16 1 6 M END
11,128
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6.802846
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7,948
O=[N+]([O-])c1cccc(O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7624 1.1564 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 1.2549 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 0.0747 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -1.1831 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -1.2568 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -0.0836 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -2.4393 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 0.1448 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.2568 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -0.9160 -0.0825 O 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 10 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
11,137
-3.430277
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0.138323
-6.797404
-2.459909
4.337495
-13,931.326979
7,949
O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6736 1.1938 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 1.2706 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 0.0882 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -1.1555 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.2159 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.0495 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -0.0269 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 0.9742 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 -1.1768 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -2.4708 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -3.5157 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -2.4516 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 2.5650 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 2.6184 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.6861 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 4 1 0 10 11 2 0 12 10 1 0 13 2 1 0 13 15 1 0 14 13 2 0 M END
11,138
0.022324
-0.031194
-0.716597
-8.100829
-2.566034
5.534796
-21,712.772052
7,950
CN(C)C[C@H](O)c1ccc(O)c(O)c1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.8065 -1.8490 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -0.9847 -1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 0.4254 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -1.3064 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 -0.8615 0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9089 -1.4081 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 -2.6042 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -3.1298 3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 -2.4812 4.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 -1.2923 4.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 -0.7590 3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -3.0024 5.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -4.2935 3.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.3216 -0.3830 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 2 0 6 11 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 12 1 0 10 9 1 0 11 10 2 0 5 14 1 6 M END
11,139
-1.764707
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0.323815
5.741602
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7,951
COc1cccc([N+](=O)[O-])c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7690 -1.1639 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 0.2576 -0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.9060 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 2.3094 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 3.0680 -2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 2.4539 -3.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 1.0661 -3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 0.2713 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.3908 -4.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 1.0953 -5.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 -0.8398 -4.6796 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 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 11 1 0 9 7 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
11,140
-1.995626
0.626294
3.50746
-6.642299
-2.378275
4.264024
-15,000.928486
7,955
CC(=O)Nc1ccccc1N
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7322 0.5158 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 0.6136 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 0.6019 2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 0.7375 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 0.7833 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1938 0.5097 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 0.5075 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 0.7710 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 1.0743 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 1.0964 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.3732 -2.4532 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 10 1 0 M END
11,149
-1.644515
1.163443
-3.75901
-5.583776
-0.14422
5.439556
-13,486.437656
7,957
CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 3.7466 4.5437 -4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 3.5977 -3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.2206 -4.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 1.3537 -3.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -0.0393 -4.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -0.9057 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -1.4548 -4.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -2.3011 -3.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 -2.5145 -2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 -2.8523 -4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9882 -3.9500 -4.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3361 -5.3196 -4.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5979 -6.2114 -5.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -7.4631 -5.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 -7.8540 -4.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -6.9769 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 -5.7197 -3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 -9.0842 -4.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1722 -8.4253 -6.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0188 -8.1213 -7.2921 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 5 6 1 0 5 4 1 0 7 6 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 8 1 0 12 11 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 15 1 0 19 14 1 0 20 19 1 0 M END
11,152
0.47498
2.148253
-4.24615
-5.28173
-1.276214
4.005516
-24,161.381207
7,959
Clc1ccc(OCOc2ccc(Cl)cc2)cc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -3.1594 -0.7471 -2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -1.4457 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -2.7205 -4.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -3.3139 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -2.6210 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -1.3354 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -0.7454 -0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 0.5432 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 0.8430 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 2.0592 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 2.2949 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 3.4972 3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 4.4718 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 4.2491 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 3.0393 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 5.9950 3.6060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -3.5968 -5.6298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 13 16 1 0 14 13 1 0 15 10 1 0 15 14 2 0 17 3 1 0 M END
11,155
0.292637
0.282863
-0.287162
-6.269503
-0.595929
5.673574
-42,782.35039
7,960
NNCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -2.0444 0.1536 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 1.2904 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.1590 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -0.1093 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 -1.2402 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -1.1126 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -0.2447 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.3563 1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -0.0153 0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 M END
11,157
0.021383
0.435762
0.00911
-5.363364
-0.046259
5.317105
-10,400.66455
7,961
Nc1ccc(C=O)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7359 1.1857 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 1.2625 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.0864 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -1.1628 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.2266 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.0599 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -0.1377 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 0.8205 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 0.1659 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 9 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 M END
11,158
5.246668
-1.441904
-0.78835
-5.893986
-1.189138
4.704848
-10,909.887401
7,962
COC(=O)CC(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.6226 0.3441 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 0.7152 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 2.2383 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 0.0832 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.2322 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 0.2586 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 0.3033 3.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 0.3944 3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 M END
11,160
-0.785661
-0.062029
1.257751
-7.298093
0.394565
7.692659
-10,512.60025
7,965
NCC(=O)NCC(=O)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0397 -1.4856 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -1.6934 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 -2.4249 2.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.0048 1.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.1210 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -0.4645 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 0.3580 3.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -0.8955 4.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.8418 -0.8127 N 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 5 6 1 0 6 7 2 0 6 8 1 0 9 1 1 0 M END
11,163
2.7918
-1.24667
-6.871628
-6.789241
-0.051702
6.737539
-13,399.876933
7,966
OC[C@@H]1CO1
RDKit 3D 5 5 0 0 1 0 0 0 0 0999 V2000 0.0061 0.8111 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.2939 0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4568 -0.5417 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -0.8498 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -2.2644 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 3 1 0 4 5 1 0 2 4 1 6 M END
11,164
-0.031179
1.999092
-0.018497
-7.183806
2.059902
9.243708
-7,301.173007
7,968
CSC#N
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0967 0.0109 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 0.0927 -0.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.8075 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.4187 2.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 3 0 M END
11,168
-2.860198
1.578916
-2.394467
-7.26544
-0.778246
6.487194
-14,447.3787
7,969
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5335 -0.0112 -2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -0.1363 -0.7639 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.7569 -1.4648 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -2.2078 0.5140 Si 0 0 0 0 0 4 0 0 0 0 0 0 6.0808 -1.1591 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 0.0258 0.3290 Si 0 0 0 0 0 4 0 0 0 0 0 0 6.2396 1.4281 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 2.1531 0.3968 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.5359 1.2399 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 3.8125 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 2.3029 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 -0.4886 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 0.3371 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 -3.6871 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -2.6947 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -0.3259 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 6 5 1 0 6 13 1 0 7 6 1 0 7 8 1 0 8 11 1 0 9 8 1 0 10 8 1 0 12 6 1 0 14 4 1 0 M END
11,169
-0.100764
-0.293797
0.241556
-7.148431
1.262608
8.411039
-48,400.1785
7,970
CC(C)=CCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8769 -0.2988 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.0378 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 0.9333 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 1.9736 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 3.2927 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 -1.0018 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 2 0 4 5 1 0 4 3 1 0 M END
11,173
-0.750408
-1.57704
1.358344
-6.446377
0.451709
6.898086
-7,394.612081
7,973
CCCOC(=O)CC(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 4.7250 0.9335 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -0.1384 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -0.1191 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -0.3482 -1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 -1.6404 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -2.5880 -1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -1.7264 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7767 -1.4870 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -2.5559 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2898 -1.4301 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 10 1 0 8 9 1 0 M END
11,176
0.437509
1.656628
0.586208
-7.153873
0.378238
7.532111
-12,652.267353
7,978
[O][N]/C=C/NO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9327 -0.0176 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.6960 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -0.5311 0.7911 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8326 -1.1586 1.6360 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2847 -0.1055 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 1.0158 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 4 1 0 5 1 1 0 6 5 1 0 M RAD 2 3 2 4 2 M END
11,190
5.562751
0.232892
-1.999517
-5.374249
-1.929287
3.444961
-9,208.405389
7,979
C=CCOCC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9164 0.0340 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.0690 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 1.1095 0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 1.1249 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 2.4368 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6896 2.5641 2.1795 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 2 0 M END
11,191
0.491151
-0.829596
-0.502401
-6.767471
0.435382
7.202854
-7,394.354455
7,982
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 6.9050 7.7192 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8595 6.6158 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 5.2150 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 4.0590 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4278 3.8124 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6773 4.4843 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1768 3.8160 3.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4540 4.4379 4.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 5.8669 4.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4471 6.4384 5.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7535 6.6956 4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7597 5.5292 4.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4601 5.2319 6.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4301 4.0384 6.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6939 4.2575 5.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6485 3.0565 5.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9285 3.2735 4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 2.0639 4.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1519 2.2948 3.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0942 1.0812 3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7778 0.7179 4.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6724 -0.5330 4.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8646 -0.4451 3.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5078 -0.7810 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6767 -1.5888 2.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2704 -0.0915 1.5208 O 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 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 18 1 0 17 16 1 0 19 18 1 0 20 19 1 0 20 21 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 24 1 0 M END
11,197
0.84777
0.863187
0.334705
-7.436872
0.307489
7.74436
-29,768.286843
7,983
C=CO
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9393 -0.0716 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.0541 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 0.4806 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 M END
11,199
-0.838168
0.26458
0.479532
-6.21508
1.134715
7.349795
-4,185.265538
7,985
CC(Br)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0422 0.0978 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 0.0672 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.3432 1.4408 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.7614 0.4470 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 M END
11,201
-1.474608
0.476184
-1.499135
-7.630072
-1.317031
6.313041
-142,217.2335
7,986
C=C(C)Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0269 -0.0381 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -0.0701 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -0.4700 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 0.5537 1.5064 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 M END
11,202
-1.125397
-0.539392
-1.392902
-6.838221
-0.038096
6.800125
-73,231.063848
7,987
C=C(C)Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9619 0.0554 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 0.1068 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.7364 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.7877 1.1661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 M END
11,203
-1.125279
0.8012
-1.164508
-6.898086
0.182316
7.080402
-15,714.767784
7,988
CC(=O)F
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0077 -0.0725 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -0.1836 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -1.1499 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 1.0397 0.1432 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 M END
11,204
-2.669653
0.823039
0.128132
-8.31852
-0.372796
7.945724
-6,886.989331
7,989
BrC(Br)(Br)Br
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9660 0.0701 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -1.3694 1.2309 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 1.8006 0.7262 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -0.2210 -1.7685 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 0.0695 0.0626 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 3 1 0 1 2 1 0 4 1 1 0 M END
11,205
0.000276
0.001064
-0.001037
-7.997426
-3.137473
4.859953
-281,191.39315
7,990
CC1(C)CO1
RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 0.8886 0.0388 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -0.1079 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -0.7958 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 0.6362 -0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -0.0489 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 4 1 0 3 2 1 0 4 2 1 0 M END
11,208
-0.829986
-1.567284
0.844624
-7.039585
2.50889
9.548475
-6,324.717288
7,992
C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 1.8582 1.1336 6.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 0.7835 6.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 0.2711 5.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 0.1180 4.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -0.0364 4.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -0.4975 3.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 0.6323 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 0.2058 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 1.2805 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 2.0491 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2834 1.1999 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6100 2.0078 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5099 3.1094 1.9201 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5955 1.2403 1.6458 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9143 2.3612 -0.0888 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1784 0.6506 2.4330 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3787 0.2135 0.2809 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2738 2.8421 -0.1512 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 2.8400 1.9893 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.6510 -0.6254 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 2.2255 0.3695 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 -0.7970 1.6422 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -0.2945 0.8846 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 1.7136 2.8383 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 1.0076 3.6393 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 25 1 0 7 6 1 0 8 22 1 0 8 7 1 0 9 10 1 0 9 8 1 0 10 11 1 0 10 19 1 0 11 16 1 0 12 11 1 0 12 14 1 0 12 13 1 0 15 12 1 0 17 11 1 0 18 10 1 0 20 9 1 0 21 9 1 0 23 8 1 0 24 7 1 0 M END
11,211
-0.284253
-0.745448
2.49862
-7.991984
-1.627241
6.364743
-49,862.064429
7,993
FC1=C(F)C(F)(F)C(F)(F)C1(F)F
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.0156 -0.6692 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 0.6645 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 1.2504 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -0.0013 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -1.2539 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -2.0352 1.0672 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -2.0169 -1.1200 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.0113 1.0302 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 0.0091 -1.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.0344 -1.0819 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 2.0108 1.1053 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 1.4569 0.1055 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -1.4627 0.0801 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 12 1 0 3 2 1 0 3 11 1 0 4 5 1 0 4 3 1 0 4 8 1 0 5 1 1 0 5 6 1 0 7 5 1 0 9 4 1 0 10 3 1 0 M END
11,212
0.985053
0.000584
0.036745
-8.470904
-1.300704
7.1702
-26,916.985337
7,994
C[C@@H]1C[C@]23[C@H]4CCCN2C[C@H]2O[C@H]2[C@]13[C@H]1C[C@@H]4OC1=O
RDKit 3D 20 25 0 0 1 0 0 0 0 0999 V2000 1.5860 -1.4510 -2.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -1.0595 -1.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4820 0.2101 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 1.0495 -1.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9637 -0.3099 -2.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3106 -0.6948 -1.7916 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3231 0.4634 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 1.3639 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4452 2.0500 -1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7204 3.1324 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 3.8685 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 2.8815 -2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 1.7274 -2.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 1.9933 -4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 0.7294 -4.8481 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1019 -0.3936 -4.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0593 0.4813 -4.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 0.4191 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.8177 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -1.7923 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 9 1 0 4 3 1 1 5 16 1 0 5 4 1 0 5 2 1 1 5 6 1 0 6 19 1 1 7 6 1 0 7 8 1 0 8 18 1 1 9 8 1 0 9 10 1 1 11 10 1 0 12 11 1 0 13 14 1 0 13 12 1 0 13 4 1 0 15 17 1 0 15 14 1 1 15 16 1 0 16 17 1 1 19 18 1 0 19 20 2 0 M END
11,213
-1.112735
2.986415
-2.879542
-5.741602
0.220412
5.962014
-24,563.853229
7,996
C=C(C)C(C)(C)CC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.0236 -0.3492 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -0.1510 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 1.1542 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 1.1388 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 2.3764 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 1.2107 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 2.1994 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 0.0876 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 5 1 0 3 2 1 0 4 3 1 0 6 7 2 0 8 6 1 0 M END
11,216
-0.211413
-0.326416
-0.235252
-6.517127
0.827226
7.344353
-8,557.297363
7,998
C[C@@]12CCC(=O)[CH][C]1CC[C@@H]1[C@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@H]12
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 0.6713 -0.2625 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.0708 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1208 0.4047 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.8982 -1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 2.8794 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.6697 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 2.2921 0.4363 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8563 1.1468 0.5124 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3692 1.1938 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.1458 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -1.2563 -0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9385 -1.4115 0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6675 -2.0963 1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8551 -2.9051 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -3.6474 0.9416 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1587 -2.6487 -0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7043 -2.6343 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -4.0081 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -4.2096 1.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9227 -5.5770 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -5.8055 3.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -6.6920 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -7.8160 2.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -4.7935 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -5.6786 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -2.9407 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 2 1 1 1 2 8 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 16 1 0 11 12 1 0 11 10 1 1 12 13 1 1 13 14 1 0 15 24 1 6 15 19 1 0 15 14 1 0 16 17 1 1 16 15 1 0 17 18 1 0 18 19 1 0 19 20 1 6 20 21 2 0 22 20 1 0 22 23 1 0 25 24 1 0 13 26 1 6 M RAD 2 7 2 8 2 M END
11,222
-0.915837
0.663532
-1.503974
-5.97562
-1.43404
4.54158
-32,497.874645
7,999
C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@@]34C=O)[C@@]13O[C@H]3C[C@@H]2c1ccc(=O)oc1
RDKit 3D 30 35 0 0 1 0 0 0 0 0999 V2000 2.6164 -0.1403 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -0.0814 -0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8552 -1.1669 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -2.5889 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 -2.7308 -1.6084 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4365 -1.6762 -2.5186 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5849 -0.2913 -1.9038 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6302 0.6955 -2.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2907 0.8413 -2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 1.5708 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 1.3808 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8161 1.7642 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 2.5275 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 2.9143 3.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 2.5584 4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 2.9432 5.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 1.7635 3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 1.3886 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -1.7413 -3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -3.1522 -4.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 -4.2006 -3.6776 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9907 -4.1853 -2.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7908 -5.2249 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -6.6340 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -6.6679 -3.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4471 -5.6139 -4.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 -6.5135 -3.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -4.6053 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -4.6463 -2.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -3.8233 -3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 11 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 9 1 6 7 2 1 0 8 7 1 0 8 10 1 1 9 8 1 0 10 11 1 0 11 12 1 1 12 13 2 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 0 18 17 2 0 6 19 1 6 20 19 1 0 20 21 1 0 21 30 1 1 21 22 1 0 22 28 1 6 22 5 1 0 22 23 1 0 24 23 1 0 25 24 1 0 26 21 1 0 26 25 1 0 25 27 1 1 29 28 2 0 M END
11,225
1.557969
-1.131747
-3.088868
-6.397397
-1.708875
4.688522
-37,657.96677
8,002
CCN(CC)[P@](=O)(O)OC.CCO[P]OCC
RDKit 3D 17 15 0 0 0 0 0 0 0 0999 V2000 3.2605 0.8339 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 0.3858 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -0.9748 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -1.1661 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -0.3180 2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -2.5301 -1.0524 P 0 0 0 0 0 2 0 0 0 0 0 0 1.9734 -2.1096 -2.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -2.6284 -3.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -2.8218 -4.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -3.8063 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -4.7488 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -6.1564 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -1.3856 0.1563 P 0 0 2 0 0 0 0 0 0 0 0 0 4.9447 -2.4934 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 -0.0052 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 -1.6091 -1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 -1.8891 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 13 1 0 3 4 1 0 4 5 1 0 6 10 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 12 11 1 0 13 16 1 0 13 15 1 1 13 14 2 0 17 16 1 0 M RAD 1 6 2 M END
11,228
-0.439363
0.379555
-0.235936
-11.069591
-5.009616
6.059975
-40,023.953043
8,003
CCC(C)(C)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.9394 -0.6296 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 0.0682 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -0.5049 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.3548 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.9523 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -0.5144 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 0.8331 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 5 1 0 3 4 1 0 7 6 1 0 M END
11,229
0.027592
0.015426
-0.032876
-8.087224
2.062623
10.149847
-7,521.072265
8,005
C#CC1(OC(=O)NC(N)=O)CCCCC1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9172 0.0950 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 0.0080 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.0581 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -1.4445 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -1.7197 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -0.6201 -2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.7661 -2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 1.0387 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 0.3077 1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.4074 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -1.4089 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 0.1761 3.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -0.2315 4.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 0.4433 5.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -1.3733 5.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 2 1 0 3 9 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 3 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 15 1 0 13 14 2 0 M END
11,231
-1.023393
-0.615951
-3.303111
-7.148431
0.149663
7.298093
-19,718.896678
8,008
[CH2-]C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.8681 -0.0125 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0715 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.8869 -0.2065 Al 0 0 0 0 0 3 0 0 0 0 0 0 3.4943 3.1297 1.4610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 2.7379 -2.1042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 5 3 1 0 M END
11,237
-0.961874
-2.449876
0.268873
-8.05457
-1.240839
6.813731
-33,802.031128
8,009
[AlH+2]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.1238 -0.0587 -0.0622 Al 0 0 0 0 0 3 0 0 0 0 0 0 0.0551 -1.6979 -0.0428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 0.0450 -0.0634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 M END
11,238
-0.646535
1.118372
-0.013058
-9.015132
-1.708875
7.306257
-31,661.667262
8,010
C=CC(C)C
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.7870 0.0881 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 0.0388 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.0444 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 0.2984 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.5595 2.2479 C 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
11,239
-0.136954
0.080083
-0.254988
-6.797404
0.710217
7.507621
-5,348.002365
8,011
C=C(C)CC
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 2.5209 -0.9515 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -0.1508 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -0.8821 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.2954 -2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -1.1193 -1.1653 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 M END
11,240
0.272693
0.137338
0.389706
-6.508963
0.808178
7.317141
-5,348.11519
8,013
C=C[C@H](C)Cl
RDKit 3D 5 4 0 0 1 0 0 0 0 0999 V2000 0.9189 -0.0763 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -0.0990 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8438 0.8784 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 0.6205 2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -1.8163 0.5492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 5 1 0 2 3 1 0 3 4 2 0 M END
11,242
-0.773542
2.004562
-0.403449
-7.232786
0.269393
7.502179
-16,784.427638
8,018
CC(C)=C(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8688 0.1366 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 0.0554 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -0.7263 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -0.7682 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -1.6471 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.9604 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 2 2 0 4 3 1 0 5 3 1 0 M END
11,250
0.041641
0.05226
0.05618
-5.845006
0.966004
6.81101
-6,417.959178
8,019
CC(=O)C(C)C
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9788 0.1072 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.1254 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 1.5225 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.3901 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -1.4050 1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 0.3940 2.5133 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 6 1 0 5 4 2 0 M END
11,251
-1.597875
2.342725
-0.182224
-6.451819
-0.255787
6.196032
-7,395.539227
8,020
C[C@H](O)[C@@H](C)Cl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.9799 -0.0901 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -0.0862 0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0668 0.4436 -1.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5873 0.4767 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -0.5940 -2.6880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 0.6793 1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 6 1 0 3 2 1 0 3 4 1 1 5 3 1 0 M END
11,252
-0.515553
1.652229
0.997768
-7.43415
0.527901
7.962051
-18,864.692686
8,023
CC[C@@H](C)C(C)(C)C
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.4681 -0.2745 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 0.7657 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 0.7623 -1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2988 1.2677 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 1.5039 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 2.9819 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 0.7940 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 1.4430 -2.6139 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 3 1 0 5 6 1 0 5 7 1 0 8 5 1 0 M END
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RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.8375 5.6925 4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 5.1175 3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 4.0631 2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 3.5244 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 4.0346 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 5.0810 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 5.6038 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 3.2953 -0.6433 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 2.4976 -1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6410 4.3355 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 2.1676 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7037 2.3728 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 1.5037 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2177 3.5287 -0.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6579 3.8045 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4432 3.0961 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1539 3.6989 -3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4146 5.2138 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6199 5.9348 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8978 5.3242 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 3.5237 3.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 21 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 11 1 0 8 5 1 0 9 8 2 0 10 8 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 19 1 0 19 20 1 0 20 15 1 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 3.3249 0.1145 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 0.7335 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.0470 -1.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6595 0.4723 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -0.0748 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 -1.1591 -2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 1.2848 -1.8873 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 3 1 0 6 5 1 0 7 5 1 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 3.1029 0.2257 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -0.2947 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 0.4983 1.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5556 0.0402 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 0.3308 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -0.7473 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 1.5558 1.7230 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 3 4 1 1 5 7 1 0 6 5 2 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.5715 -0.1959 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -0.4905 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7745 -2.0036 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -2.5415 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -2.6604 -2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 0.1245 -2.0326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 1.5669 0.5854 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 2 6 1 1 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 2.4118 0.5539 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -0.5863 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.1815 1.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3769 -1.3173 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -0.9028 3.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -1.7752 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 0.3470 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 7 1 6 3 4 1 0 4 6 1 0 4 5 1 0 M END
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RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.8298 0.1213 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.1716 1.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0710 -0.9163 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.6331 3.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.9951 3.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -1.5929 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.0550 -0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 2 6 1 6 7 1 1 0 M END
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RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.0437 -0.3197 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.0048 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -0.6456 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 1.5126 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8539 2.3037 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 2.2657 -2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 2.9581 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 2.2525 1.5233 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 4 8 1 1 5 7 1 0 5 4 1 0 6 5 2 0 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4509 -0.8030 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.8164 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -1.5222 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.6144 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 1.2671 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 0.6725 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 2.1171 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.1406 2.3153 C 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 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 M END
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RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 2.3092 0.0788 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 0.2193 1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6555 1.1653 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 2.6322 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 3.2113 1.7798 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4528 2.2902 3.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 0.8324 2.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0466 -0.0286 3.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.5170 3.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -2.1576 2.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3270 -1.1497 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5891 -1.9170 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.5504 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -3.2512 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -4.2240 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8583 -3.4499 2.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2819 -4.5184 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 -5.2799 2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -5.4108 1.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1180 -5.4246 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -4.6579 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -6.4299 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -6.2814 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -4.8396 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 3.4678 1.1942 O 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 1 0 7 6 1 1 7 8 1 0 9 8 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 6 13 12 2 0 14 12 1 0 14 15 1 0 15 24 1 6 15 19 1 0 15 16 1 0 16 10 1 0 16 17 1 1 18 17 1 0 19 18 1 0 20 21 2 0 19 20 1 6 22 20 1 0 23 22 1 0 5 25 1 6 M END
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RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 0.5369 0.4208 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -0.1144 0.2095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9718 -1.3419 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.5916 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -3.0041 -0.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3286 -1.8166 -1.8038 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6924 -0.4737 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2068 -0.3849 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 0.5666 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 1.0129 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7445 1.2807 2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -1.7292 -2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -2.4980 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -3.9314 -1.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5270 -4.2570 -1.5114 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4031 -4.6655 -2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -5.4543 -3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -5.5984 -3.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -5.0397 -2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -6.0791 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -7.0351 -4.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -5.4677 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 1 12 13 1 0 6 12 1 1 14 13 1 6 14 15 1 0 15 5 1 0 15 22 1 1 16 15 1 0 17 16 1 0 18 17 2 0 18 19 1 0 19 14 1 0 20 21 1 0 20 17 1 0 M END
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0255 0.2962 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 0.1491 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -1.1008 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -1.1223 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.0706 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.2697 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 1.3077 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -2.2462 0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -2.3986 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -3.4800 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -2.3893 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 9 1 0 3 4 1 0 4 8 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 9 10 2 0 11 9 1 0 M END
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RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 0.9336 0.0632 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.0201 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -1.1877 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -2.4394 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -3.6159 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -3.7041 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -4.9582 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -5.0639 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 -3.9057 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -2.6588 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -2.5128 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -1.2060 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.0111 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 1.2409 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 2.4904 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 3.6788 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 3.6870 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 2.5043 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.2464 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 0.0851 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 0.3631 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 11 6 1 0 12 13 2 0 12 3 1 0 13 20 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 2 1 0 21 20 1 0 M END
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RDKit 3D 21 24 0 0 0 0 0 0 0 0999 V2000 0.9044 -0.1742 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.0792 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 1.1480 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 1.1497 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -0.0497 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -1.2880 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -2.5385 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -3.7266 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -3.7394 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.5603 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -1.2982 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 -0.0043 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 0.5899 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 2.4142 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 3.5902 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 3.6515 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 4.9003 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 4.9890 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 3.8141 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 2.5752 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 2.4433 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 2 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 5 1 0 12 13 1 0 14 4 1 0 15 14 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 20 19 2 0 21 20 1 0 M END
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.5965 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.3659 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -0.8099 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 0.5434 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 1.3288 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 0.7291 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 2.7882 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 3.1695 -1.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 3.6382 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 1.0847 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 2.1170 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 0.3240 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -1.6263 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -1.1848 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -2.9350 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 10 11 2 0 12 10 1 0 13 14 2 0 15 13 1 0 M END
11,288
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.4392 -0.4112 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -1.4162 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -1.1565 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -1.9612 1.5754 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1374 -3.0807 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -4.2545 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -2.4835 0.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5754 -1.1207 0.2912 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6641 0.0017 0.3835 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2320 0.0426 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.0930 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.8395 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 2.3074 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.2097 0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 -0.7140 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -3.3255 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 4 1 0 6 5 2 0 7 16 1 0 7 5 1 0 8 15 1 0 8 9 1 0 8 7 1 0 9 14 1 0 9 10 1 0 10 3 2 0 11 10 1 0 12 1 1 0 12 11 2 0 13 11 1 0 M RAD 4 4 2 7 2 8 2 9 2 M END
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Cc1cccc([N+](=O)[O-])c1N
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8987 -0.0121 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -0.0413 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -1.3005 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -1.2782 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -0.0682 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 1.1359 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 1.1320 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 -2.4959 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -3.5975 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 -2.4031 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -2.4487 0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 4 2 0 3 2 1 0 3 11 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 10 1 0 8 4 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
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RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 17.9807 -9.3018 11.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9904 -8.7849 9.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0785 -7.7156 9.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1808 -9.9182 8.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1091 -11.0233 8.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7032 -10.5353 8.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6495 -11.6656 8.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2841 -12.1772 9.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3422 -11.3276 7.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6113 -10.0230 7.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3559 -9.1420 6.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4066 -9.6396 5.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4119 -11.1758 5.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6409 -11.7410 5.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6298 -11.3479 3.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4992 -9.8241 3.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3355 -9.1856 4.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4084 -7.6545 4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7236 -7.1759 2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -7.9456 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4490 -9.4467 1.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8393 -9.7606 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0400 -9.2022 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8122 -7.6878 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4153 -7.3478 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3477 -10.2420 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1293 -11.8465 5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 8 1 1 9 10 1 1 9 7 1 0 11 10 1 0 12 13 1 0 12 11 1 1 13 27 1 6 13 9 1 0 14 13 1 0 15 14 1 0 16 15 1 6 16 17 1 0 17 12 1 0 17 18 1 1 19 18 1 0 20 21 1 0 20 19 2 0 21 26 1 6 21 16 1 0 22 21 1 0 23 22 1 0 24 23 1 0 24 25 1 0 25 20 1 0 M END
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RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.4265 -0.7397 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 0.6731 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.3788 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 0.7056 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.7284 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -1.4202 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -1.4006 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.6780 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.7345 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.4178 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 2.7878 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -2.7729 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 7 5 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 7 1 0 M END
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RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9434 0.1304 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 0.1407 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.3403 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 1.3850 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 0.2208 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -1.0455 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.0854 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -2.3517 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -3.5159 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -3.4713 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -2.2716 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 -2.2614 0.2670 C 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 4 5 2 0 6 5 1 0 6 11 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M END
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Brc1cc2ccccc2c2ccccc12
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 3.5620 -0.3154 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -1.5485 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -1.5893 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.4044 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 0.8387 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 0.8591 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 2.0666 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 2.0631 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 0.8448 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 0.8307 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -0.3575 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -1.5798 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -1.5922 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -0.3974 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 3.7735 0.0016 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 2 0 8 15 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 9 1 0 14 4 1 0 M END
11,309
0.797496
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O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1201 -0.5427 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.3480 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.7784 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 0.6240 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 1.4066 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.8384 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 2.8671 -0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 3.3403 -0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 3.5154 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 1.1959 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.6782 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -2.8801 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.1866 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 11 12 1 0 13 11 2 0 M CHG 4 7 1 9 -1 11 1 12 -1 M END
11,312
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4.171505
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8,070
Oc1ccc2ccccc2c1Br
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4297 0.7777 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -0.6362 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -1.3659 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -0.7194 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.7179 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.4348 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 1.3890 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 0.6881 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.7302 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 -1.4107 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -3.3265 0.0940 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -1.4349 0.0255 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
11,316
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4.489879
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Cc1ccc2ccccc2c1C
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.8631 -0.2069 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -0.0891 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 1.1084 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 1.0788 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 2.2654 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 2.2171 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 0.9761 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -0.1935 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 -0.1742 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -1.3744 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -1.3239 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 2.4624 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 12 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 4 1 0 10 11 2 0 11 2 1 0 M END
11,317
-0.548654
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Oc1ccc2ccccc2c1O
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4201 0.7352 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -0.6812 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -1.3971 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.7248 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 0.7088 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.4095 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 1.3788 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 0.6644 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -0.7434 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -1.4315 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -2.7962 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 -1.5301 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 M END
11,318
-2.264128
1.074079
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C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 2.2511 -1.5216 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 -0.3143 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 0.6535 0.1829 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3761 1.0802 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 2.5383 1.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 3.2035 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 2.8226 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 1.9659 -0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1279 2.7829 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.9555 1.8325 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9174 4.3622 2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5336 4.7083 3.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 4.1884 4.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 4.4437 4.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 5.1691 4.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 5.7214 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 6.5233 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 7.1317 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 6.9670 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 6.1895 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 5.5324 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 4.3565 3.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 8 7 1 1 7 6 1 0 8 3 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 11 22 1 1 12 13 2 0 13 14 1 0 15 14 2 0 16 15 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 21 12 1 0 M END
11,320
1.939728
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4.761992
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8,075
c1ccc(C(OC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 2.8057 3.1058 -3.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 3.7445 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 3.0030 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 1.6146 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 0.9820 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.7241 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 0.8232 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.4856 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.1070 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -0.2421 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -0.2123 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 0.1654 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.5098 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 -0.4218 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -0.3142 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 0.0701 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.1425 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 1.4797 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 0.7497 3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -0.3181 3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -0.6565 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -1.6451 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -1.7448 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 -2.9464 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -4.0704 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -3.9780 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -2.7724 -1.0677 C 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 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 7 1 0 15 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 20 19 1 0 21 20 2 0 22 15 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END
11,323
0.277546
0.984327
0.338323
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5.95113
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8,076
ON=C(c1ccccc1)c1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5151 1.1149 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -0.1382 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.6126 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 0.1665 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 1.4274 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.8931 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -0.3600 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 0.2805 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.5448 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -1.7322 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -2.4642 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -3.7339 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -4.3006 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -3.5843 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -2.3118 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 8 2 0 7 4 1 0 8 9 1 0 10 11 2 0 10 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 M END
11,324
-0.445665
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0.005112
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4.906213
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8,077
O=C1c2ccccc2C(=O)N1CCBr
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 2.1210 1.3357 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 0.0048 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.0562 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -0.7346 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 0.5925 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 1.6499 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.5957 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 1.5347 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.7603 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.6246 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -2.8371 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -1.2204 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -1.3756 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 -2.0032 -1.3756 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 9 1 0 7 5 1 0 8 7 2 0 9 12 1 0 10 9 1 0 10 4 1 0 11 10 2 0 13 14 1 0 13 12 1 0 M END
11,325
4.643172
1.528732
0.134917
-7.436872
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4.998731
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8,081
C=CCSCC(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 0.5739 1.6532 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 0.8559 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -0.6705 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3349 -0.7702 -0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 0.0266 0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0109 1.4212 1.0299 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 0.2245 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2433 -0.6529 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.0512 -2.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 -0.1616 -0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -1.4541 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -2.3155 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -1.7585 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4557 -0.8168 -1.2865 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 -1.4944 -2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 -0.6531 -4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -1.0708 -4.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -1.2676 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -1.3565 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.6514 -2.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 1.0577 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 21 1 0 2 6 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 6 7 10 1 1 7 5 1 0 8 7 1 0 8 4 1 0 9 8 2 0 10 11 1 0 11 13 1 0 11 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 19 2 0 3 18 1 6 20 18 1 0 M END
11,330
4.515962
3.046396
0.867564
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5.902149
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8,082
O=C(O)COc1c(Cl)cc(Cl)cc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.9355 3.6623 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 4.4397 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 3.9083 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.5662 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 1.7486 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 2.3229 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 1.3305 2.6640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 0.4484 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -0.5482 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -1.8958 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -2.9078 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -1.8584 0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.8911 -2.7225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 6.1245 0.3315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 5 1 0 9 8 1 0 9 10 1 0 10 12 1 0 11 10 2 0 13 4 1 0 M END
11,331
-0.305767
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O=C(O)COc1c(Cl)cccc1Cl
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4912 -1.5458 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -2.3498 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -1.7600 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -0.3702 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 0.4146 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.1618 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 2.1526 0.0999 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 0.2200 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 0.3181 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 1.5346 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 1.7302 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 2.3591 0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -2.7622 1.0527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 9 10 1 0 9 8 1 0 10 12 1 0 11 10 2 0 M END
11,332
-5.271004
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6.182427
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8,084
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -3.1818 0.9113 -7.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -0.2593 -6.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7113 -1.0317 -6.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9546 -2.0123 -5.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8331 -1.3211 -3.9553 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4818 -0.6225 -3.8578 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3740 0.3261 -4.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 0.0781 -2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 0.2690 -2.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1662 0.9776 -0.8022 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1850 2.0538 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 1.8687 -1.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1587 1.1934 -3.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3929 0.5518 -4.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 3.2257 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 3.6077 -1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 0.9645 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 0.0852 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 0.8314 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -2.2811 -2.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 -2.6406 -5.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 -0.2055 -6.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 1.9137 -7.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 2 1 1 6 2 7 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 20 1 1 6 8 1 1 7 6 1 0 9 8 1 6 9 10 1 0 10 18 1 1 11 10 1 0 12 15 1 0 12 17 1 1 12 11 1 0 13 9 1 0 13 12 1 0 13 14 1 6 15 16 1 0 18 19 1 0 4 21 1 6 3 22 1 1 M END
11,333
2.70478
1.665177
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1.110225
7.956609
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8,086
Cc1cccc(C)c1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9356 -0.0946 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -0.0782 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.2851 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -1.3070 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -0.0813 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 1.1280 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 1.1213 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -2.6099 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.4982 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 4 1 0 9 3 1 0 M END
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0.410841
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8,090
O=[N+]([O-])c1ccccc1Br
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5732 -1.2747 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -0.1220 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 1.1319 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 1.2533 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.0896 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -1.1645 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.0938 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 0.9541 -0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.7978 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 3.0222 -0.1661 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 4 1 0 M CHG 2 7 1 9 -1 M END
11,341
-4.710567
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0.181083
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4.778319
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8,091
Oc1ccc2c(O)c3ccccc3cc2c1O
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.6433 -0.7217 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.7030 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 1.4062 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.7242 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.7169 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -1.4066 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -1.4013 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -0.7026 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.7447 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 1.4200 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 2.7848 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.4211 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 0.7201 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -0.6950 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -1.3903 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -2.7546 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -1.4640 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 10 4 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 15 1 0 17 14 1 0 M END
11,342
3.578471
1.307367
0.052617
-4.647705
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3.292578
-20,821.493693
8,092
CC(C)c1ccccc1C(C)C
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4468 0.5652 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.1242 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 1.2405 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -1.1984 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.1993 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -2.3546 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -3.5525 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -3.5732 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -2.4202 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -2.5086 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -2.1543 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -3.8669 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 12 1 0 10 9 1 0 11 10 1 0 M END
11,345
-0.462579
0.218853
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-6.231407
0.195922
6.427329
-12,738.496752