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
7,750
C=C(C)[C@H]1CC=C(CO)CC1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 1.9798 0.4289 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 0.0125 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.6979 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -1.2146 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1591 -1.4371 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -2.5833 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -3.8093 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7576 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -2.5009 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -5.1019 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -5.4912 -2.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 6 4 9 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 7 1 0 11 10 1 0 M END
10,819
-0.971229
0.332743
1.352173
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0.497968
7.012374
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7,751
CC(C)c1ccc(C(=O)O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5410 -0.7609 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.0230 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -0.8622 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 1.3658 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 2.5088 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 3.7868 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 3.9547 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 2.8150 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 1.5449 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 5.2943 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 5.4594 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 6.3642 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 10 1 0 7 8 2 0 9 8 1 0 10 11 2 0 12 10 1 0 M END
10,820
-2.447013
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5.695343
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7,754
CCc1cccnc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 3.6033 0.0218 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.0185 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 0.1654 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.4317 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 1.6809 3.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 0.6390 3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.6686 3.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -0.9039 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 7 2 0 M END
10,823
-0.115691
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6.225965
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7,755
COc1cccc(N)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.3900 -1.4736 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.0845 0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.7838 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 2.1426 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 3.0879 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 2.7112 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 1.3531 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.3867 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 0.9491 3.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 9 1 0 8 7 1 0 M END
10,824
2.055357
-1.428496
0.110167
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5.703506
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7,756
O=C(O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0444 -2.5639 2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -1.2761 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -0.4643 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.9317 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.2280 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -3.0388 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.0552 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.1732 0.5727 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 0.5253 1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 -1.5511 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 0.8185 -0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 0.6662 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -0.5975 -2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 -0.6863 -3.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 0.4581 -4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.7132 -4.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 1.8201 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 0.2742 -6.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -0.7202 -6.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 1.3012 -6.8602 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 4 1 0 5 6 2 0 6 1 1 0 7 8 1 0 7 4 1 0 8 9 2 0 10 8 2 0 11 8 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 18 15 1 0 19 18 2 0 20 18 1 0 M END
10,825
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3.94855
1.906259
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5.134788
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7,757
CCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 6.2056 6.3346 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 5.8856 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 4.5203 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 3.5271 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 2.2186 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 1.1324 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 1.3046 2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8185 2.6210 2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 3.7213 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1660 0.1739 2.9827 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9689 -0.0872 4.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0643 0.6081 5.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8703 0.5468 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 0.5294 6.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 0.5356 8.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 0.5272 9.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 0.5365 8.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 0.5646 7.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2994 0.5147 10.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 0.5134 11.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -1.1324 4.8678 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -1.9722 4.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2690 -1.8795 3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3034 -2.7480 2.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7433 -3.7284 3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1248 -3.8295 4.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0895 -2.9547 5.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7668 -4.5288 3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2293 -5.5456 4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 9 2 0 5 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 9 8 1 0 10 11 2 0 11 21 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 19 1 0 17 16 1 0 18 17 2 0 19 20 1 0 22 21 1 0 22 27 1 0 23 22 2 0 24 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 25 1 0 28 29 1 0 M END
10,828
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0.511563
5.052823
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4.389196
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7,759
O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1
RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 3.4295 -0.3156 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -1.7673 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -2.0687 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -1.1248 1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.2630 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.6587 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -1.3844 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.4074 1.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0528 -1.8285 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -2.8605 4.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -2.9029 4.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -2.0815 4.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -4.0140 5.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -4.4554 6.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -5.6543 7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -6.1517 7.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -5.4638 7.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -4.2723 7.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -3.7590 6.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -2.8028 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -3.8479 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.4114 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -4.1311 0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -5.1099 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -5.9669 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 -6.9020 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -7.0020 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -6.1470 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 -5.2078 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 4 1 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 8 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 29 1 0 24 23 1 0 25 24 2 0 26 27 2 0 26 25 1 0 27 28 1 0 28 29 2 0 M END
10,831
0.908504
0.346569
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7,761
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.7729 0.7392 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 0.7250 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -0.5154 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -1.6913 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -1.6960 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -0.4420 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -0.3632 -0.6684 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -2.8131 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -3.3826 0.2121 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 2.0245 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 2.8956 1.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6836 2.2004 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 2.5680 3.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 1.1294 2.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 4.2145 1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 10 11 1 0 11 12 1 0 12 14 1 0 12 13 2 0 11 15 1 6 M END
10,833
-0.531477
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5.507584
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7,763
O=C1C(Br)=CC(=NCl)C=C1Br
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4021 1.3923 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 1.1306 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -0.2620 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -0.4813 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -1.3423 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.0818 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 0.2971 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 0.3638 0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 1.9625 0.2842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -3.1231 -0.1128 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 2.5346 -0.0639 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 5 1 0 11 2 1 0 M END
10,835
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7,766
C[C@H]1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1
RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 9.3845 0.5687 -2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1941 1.4903 -2.9571 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0883 1.8790 -4.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 0.7314 -5.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 0.1959 -4.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 -0.1747 -3.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 0.9102 -2.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 1.9125 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 2.5343 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 1.4839 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 2.0835 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 2.2653 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 1.9732 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 2.8538 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 3.2031 4.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 3.7440 5.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 3.9469 6.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3915 3.6015 5.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 3.0623 3.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3190 4.4621 7.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 4.7073 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 6.0309 7.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3411 7.2446 7.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 7.2681 9.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 5.9542 9.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2591 4.7402 9.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 0 13 12 2 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 20 1 0 18 17 1 0 19 18 2 0 20 21 1 0 21 26 1 0 22 23 1 0 22 21 1 0 23 24 1 0 24 25 1 0 26 25 1 0 M END
10,839
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Nc1ccc(Nc2ccc(N)cc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3861 -2.5736 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -2.5125 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -1.3799 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.3255 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.3994 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -1.5231 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 -1.5650 0.8885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.2674 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -2.0108 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 -2.3047 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -2.9757 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -3.4049 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 -3.1157 -3.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -2.4216 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -4.1562 -3.8474 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 6 7 1 0 6 5 1 0 8 3 1 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 12 1 0 M END
10,841
0.669096
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4.424571
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7,769
CC(=O)Nc1cccc(C)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8924 -0.9630 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -0.5230 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 0.8372 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 1.2568 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 0.3058 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.0439 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.4612 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 2.6115 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 3.7363 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 3.7228 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 5.0414 -0.7135 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 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 4 1 0 9 8 1 0 9 10 2 0 11 9 1 0 M END
10,843
2.981258
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5.651805
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7,770
CCN(CCCl)CCCl
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.5484 2.4360 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 1.2063 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.1012 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 1.9935 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.2371 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 2.3527 -4.0266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 0.7055 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -0.7553 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -1.2876 -0.3179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 7 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 9 1 0 8 7 1 0 M END
10,848
-1.43875
0.231935
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0.503411
6.547059
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7,772
NC(=O)NCc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8750 0.0705 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 1.3218 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 1.4626 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 0.3592 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.8941 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -1.0378 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 0.5157 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -0.0937 -1.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -0.5734 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -0.6744 -1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -0.9202 -3.4053 N 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 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 M END
10,853
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7,773
Cc1ccc(CCc2ccc(C)cc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8935 -0.8795 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -0.6398 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.5170 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -0.2806 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 -0.1599 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -0.2825 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 -0.5185 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 0.0515 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 -1.2809 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9205 -1.0705 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 -0.9670 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1398 -0.7339 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7040 -0.5968 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8500 -0.7005 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -0.9334 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1852 -0.3576 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 13 1 0 M END
10,854
-0.011033
0.003042
-0.085927
-6.04637
-0
6.04637
-16,886.46786
7,775
OC[C@@H](O)COc1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.3857 -2.2014 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -2.9152 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -2.4018 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -1.1536 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4280 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.9528 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -0.5539 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -1.2487 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -0.3744 0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7124 0.9476 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 1.7155 -0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -0.0975 1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 9 1 0 8 7 1 0 9 12 1 1 10 11 1 0 10 9 1 0 M END
10,857
-2.154325
-1.882841
0.022219
-6.225965
-0.193201
6.032764
-15,668.912303
7,776
C(=N/c1ccccc1)\c1ccccc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.7146 -2.1450 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -1.2449 2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.5292 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.7060 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -1.6159 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -2.3273 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 0.0617 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -0.0382 -0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.6818 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 0.8732 -3.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 1.5793 -4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 2.1065 -4.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 1.9053 -3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 1.1858 -1.9901 C 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 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END
10,858
-1.352888
0.172112
0.417018
-5.902149
-1.55377
4.348379
-15,149.998783
7,777
CN(CCC1CCCCC1)CCC1CCCCC1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.9660 0.4981 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.2753 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.1630 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 0.9123 1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 0.5130 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 0.5977 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 2.0437 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 2.8494 2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 2.7981 3.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.3459 4.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.6499 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -0.0587 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.2307 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 1.0035 -3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.2763 -4.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.0003 -5.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 1.2086 -5.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 1.9393 -3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 6 5 1 0 7 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 13 1 0 M END
10,859
-0.00474
-0.352288
0.396903
-5.605545
1.953777
7.559323
-19,658.858536
7,779
CCCCOC(=O)/C=C/c1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3847 0.2160 -2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.3113 -2.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 1.5988 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 1.6760 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 2.8441 -1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 3.9914 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 4.0748 -3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 5.0947 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 6.3236 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 7.5283 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 8.7160 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3264 9.8932 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 9.9064 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 8.7345 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 7.5599 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 9 8 2 0 9 10 1 0 10 15 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 15 14 1 0 M END
10,861
0.504309
0.672446
1.646284
-6.340253
-1.700712
4.639541
-17,836.445363
7,781
CCCCCc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.3430 1.0190 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.3947 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 0.1913 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.4978 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 1.3980 1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 1.7137 2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0626 1.1760 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2166 1.4952 3.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 2.3590 4.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9147 2.9044 4.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 2.5839 3.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 11 2 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 10 1 0 M END
10,864
-0.391162
-0.091554
-0.267231
-6.351137
0.133336
6.484473
-11,668.728156
7,783
[C]([N]C1CCCCC1)[N]C1CCCCC1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5894 0.3770 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -0.7975 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -2.1319 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -2.0975 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -0.9090 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 0.4287 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -1.9893 1.4088 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8631 -2.4069 2.4716 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.5922 -2.8972 3.5624 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1827 -2.2757 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -3.1635 5.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -4.5015 5.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -4.2886 5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -3.4108 4.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -2.0770 4.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 7 1 0 5 4 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 1 0 15 10 1 0 M RAD 3 7 2 8 3 9 2 M END
10,868
1.531965
0.590409
-0.275239
-6.481752
0.892533
7.374285
-16,820.37613
7,787
CN(C)c1ccc([N][N]c2ccc(N)cc2)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1948 1.5462 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 0.2192 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 0.0357 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -0.8854 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.7407 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -1.8429 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -3.1470 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -3.2977 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -2.2010 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 -4.3322 -2.2488 N 0 0 0 0 0 2 0 0 0 0 0 0 5.4250 -4.1684 -3.2345 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8600 -5.3574 -3.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -6.6596 -3.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9907 -7.7623 -4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -7.6075 -5.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2136 -6.3070 -5.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 -5.2046 -4.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3001 -8.7201 -5.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 9 2 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 7 1 0 11 10 1 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 18 15 1 0 M RAD 2 10 2 11 2 M END
10,872
0.604159
0.796269
1.340778
-4.715733
-1.431319
3.284414
-20,737.454072
7,788
CCOCc1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.9456 -0.4156 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -0.0061 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 0.5430 -1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 1.0358 -2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 1.6497 -3.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 1.4974 -4.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 2.0973 -6.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.8512 -6.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 3.0029 -5.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 2.4100 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END
10,873
0.75341
-0.101264
0.819654
-6.440935
0.065307
6.506242
-11,575.644448
7,789
CCCCc1cccnc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9023 -0.2485 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -0.0848 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.0590 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 1.2185 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 2.3544 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 2.1539 -3.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 3.1096 -4.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 4.3453 -3.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 4.6681 -2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 3.6557 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 10 2 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 M END
10,874
-0.579984
0.057776
2.366892
-6.74026
-0.506132
6.234128
-11,035.436735
7,794
O=C1C=C[CH][CH]C=C1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 2.0563 0.1524 0.0029 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8397 -0.9978 0.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0988 -2.2380 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -2.2801 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -1.2810 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -1.6729 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 0.1404 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 0.9036 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 7 1 0 6 5 2 0 7 8 2 0 M RAD 2 1 2 2 2 M END
10,881
-2.221035
0.769268
0.395044
-6.609645
-2.201401
4.408244
-9,400.153007
7,795
CCCCC(=O)OCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1692 -3.0941 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -1.8396 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -1.8141 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5617 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.5106 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 -1.3430 -1.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 0.6091 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 0.7977 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 0.0710 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 7 1 0 6 5 2 0 8 7 1 0 8 9 1 0 M END
10,882
-0.27064
1.254334
0.9252
-7.259998
0.47892
7.738918
-11,582.510111
7,796
CCOC(=O)CCC(C)=O
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.5071 -0.6768 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -0.3025 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -1.2956 -2.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -1.1641 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -0.2856 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 -2.2562 -2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -2.1036 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 -0.8778 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 -0.4476 -3.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 -0.2473 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 7 1 0 6 4 1 0 8 7 1 0 8 10 1 0 9 8 2 0 M END
10,883
-0.533375
-1.733277
1.603939
-6.612367
-0.185037
6.427329
-13,596.530524
7,797
CCOC(=O)NCC(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.9621 -1.4495 2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -0.5350 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 0.6447 1.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 0.5136 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -0.5036 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 1.6899 2.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 1.8731 2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 2.0240 4.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 0.7748 4.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0183 2.3578 4.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 1 0 8 10 1 0 8 9 1 0 M END
10,884
-0.89433
1.89666
0.712857
-6.694001
1.725202
8.419203
-13,089.006845
7,801
CCCCCCCCCCCC(=O)CCCCCCCCCCC
RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 15.3888 0.3043 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0618 -0.5515 5.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3132 -1.3421 5.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5685 -0.5108 5.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 0.0668 7.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9084 -0.9695 8.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6305 -1.3813 9.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8940 -2.3746 10.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6279 -2.7713 11.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9014 -3.7480 12.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6362 -4.1360 13.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5877 -4.8836 12.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4801 -4.4120 12.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9926 -6.2354 11.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8149 -7.0793 11.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9618 -7.6627 12.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8368 -8.6191 11.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7086 -7.9848 11.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8866 -8.0643 9.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7590 -9.4716 8.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3315 -10.0384 8.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 -11.4805 8.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5212 -11.7199 6.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9765 -12.1269 6.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 15 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 21 1 0 20 19 1 0 22 21 1 0 23 22 1 0 24 23 1 0 M END
10,888
2.410315
-0.567312
0.186847
-6.479031
-0.288441
6.19059
-26,650.93964
7,802
CCCCCOC(=O)CCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.6356 -0.1423 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 -0.0937 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -1.4411 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -1.3925 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.7410 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -2.6607 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -2.8119 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 -3.0147 1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5433 -2.6605 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9728 -1.1867 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6265 -0.3027 1.6034 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 6 7 1 0 7 8 2 0 9 7 1 0 10 9 1 0 10 11 1 0 M END
10,890
0.13382
0.756139
-1.597987
-7.140267
0.402728
7.542996
-13,722.030695
7,805
CCCCC[C@@H](C)NC
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.7636 -0.0925 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 -0.0356 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.9838 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -0.9400 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -1.8755 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 -1.8538 2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1224 -2.5715 3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2010 -2.4982 0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 -2.2240 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 1 8 6 1 0 9 8 1 0 M END
10,896
-0.16475
0.941337
-0.304191
-5.823236
2.250382
8.073618
-10,096.729018
7,806
Br/C=C/Br
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0910 -0.0395 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -0.1778 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.1844 -1.1861 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 -0.0329 0.0680 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 2 0 3 2 1 0 M END
10,897
0.000003
0.000001
0.00002
-6.968836
-1.039475
5.929361
-142,183.567347
7,807
OCCBr
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.1569 -0.0870 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 1.1429 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 1.1140 0.5911 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.0747 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 3 2 1 0 M END
10,898
1.436787
0.904492
-1.050912
-7.532111
-0.342863
7.189248
-74,241.243638
7,809
Cl/C=C/Cl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9296 0.0330 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.1379 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 1.1916 0.2926 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.0206 -0.0755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 1 1 0 M END
10,900
0.000006
0.000005
-0.000006
-7.072239
-0.522459
6.54978
-27,150.932056
7,810
N#CCN
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0876 0.0021 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 0.3965 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 0.6764 -2.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.0243 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 3 0 M END
10,901
1.032994
-2.280129
3.820464
-7.246392
0.421776
7.668168
-5,118.158105
7,812
CCOC
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8804 0.0889 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.0604 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.6340 -1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -0.7145 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 M END
10,903
0.691668
0.462303
0.786475
-6.797404
2.549707
9.347111
-5,288.378072
7,818
Cl/C=C/[As](Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8856 -0.3990 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -0.4425 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -0.5293 1.2866 As 0 0 0 0 0 3 0 0 0 0 0 0 -2.2702 -0.9431 -0.8251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -2.5776 2.1758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -0.2197 -0.2298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 5 1 0 4 3 1 0 6 1 1 0 M END
10,923
0.658605
1.921048
0.640452
-7.657284
-2.380996
5.276288
-100,509.857264
7,819
CC(C)CCS
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8757 -0.3874 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 0.0369 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 0.3579 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 1.2372 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 0.9407 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 2.3828 3.1648 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 M END
10,925
0.541266
-1.245212
-1.432997
-6.342974
0.772803
7.115777
-16,216.743984
7,820
CCCC(Cl)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9122 0.7687 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 0.2017 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -1.3228 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -2.0026 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -1.7641 -1.5725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -1.4597 1.3825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 1 0 M END
10,926
-2.259188
-0.331917
0.164885
-8.217838
-0.261229
7.956609
-29,324.16805
7,821
CCCC(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8706 0.0535 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0875 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.9765 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.9533 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -0.1754 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.8802 -1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 4 1 0 M END
10,927
-1.140735
-2.532762
-2.188652
-6.634136
0.957841
7.591976
-7,832.536574
7,822
CCOC(=O)Cl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7011 0.8441 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.0299 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -1.4519 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.9574 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.4105 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -3.6832 -0.7648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 6 1 0 4 3 1 0 5 4 2 0 M END
10,928
1.053132
2.445037
1.579693
-8.226002
-0.168711
8.057291
-19,809.43497
7,823
CC(C)O[N][O]
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.6949 -0.0067 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.0308 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -0.9120 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -0.5452 -1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.4496 -1.8300 N 0 0 0 0 0 2 0 0 0 0 0 0 3.2267 0.0364 -2.9215 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 M RAD 2 5 2 6 2 M END
10,929
-0.705961
0.334978
2.623051
-7.284488
-1.972825
5.311662
-8,806.793826
7,824
CC(C)CC(N)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9928 0.4344 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -0.1348 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -0.4573 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -1.3665 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -1.8137 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.0244 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 -3.1642 -0.4878 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 2 1 0 5 6 2 0 7 5 1 0 M END
10,930
-1.93501
-2.783739
-0.502658
-6.623251
0.917024
7.540275
-8,902.345848
7,825
CC(C)=CC(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9682 0.3770 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.1041 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.6322 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -1.3180 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -1.3600 3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -1.9395 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 0.7757 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 4 1 0 7 2 1 0 M END
10,931
-0.463259
1.490274
-4.999687
-7.066797
-0.990494
6.076302
-9,409.347948
7,826
C[C@H](N)CC(=O)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 0.8390 -0.1461 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -0.1641 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9563 -0.0582 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 1.2746 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 2.2848 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.3066 2.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -1.3459 -0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 7 2 1 0 M END
10,932
-0.66854
-4.161612
0.445363
-6.664068
0.11973
6.783798
-9,878.876099
7,827
Cc1csc(C)n1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.9534 -0.1107 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 0.0534 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 1.2411 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 0.9597 -0.0551 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 -0.7743 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -1.0747 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 -1.7825 -0.0454 C 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 1 0 5 7 1 0 6 5 2 0 M END
10,934
0.244265
0.518019
-0.001385
-6.239571
-0.397286
5.842284
-17,624.550337
7,830
Clc1cccc(Cl)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7631 1.1729 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 1.2613 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 0.0841 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -1.1701 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -1.2236 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -0.0663 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -2.7936 -0.0303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 0.1748 -0.0332 Cl 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 8 3 1 0 M END
10,943
-0.988078
1.51362
0.022047
-6.922576
-0.723823
6.198754
-31,332.265543
7,831
CCOC(=O)N[C@H](O)C(Cl)(Cl)Cl
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.8662 0.9358 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 0.0058 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -1.3058 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -1.4442 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 -0.5827 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -2.7214 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -3.1872 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7850 -3.8637 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -2.7355 2.2588 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -5.3406 1.5602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 -4.3693 0.1556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 -4.0362 -1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 6 1 0 7 8 1 0 8 10 1 0 8 9 1 0 11 8 1 0 7 12 1 6 M END
10,944
-2.801138
-0.521691
1.320461
-7.578371
-1.398665
6.179706
-50,514.108604
7,833
O=C(CCl)OC(=O)CCl
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0132 -0.1617 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -1.6276 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -2.0121 -1.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -2.5772 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -2.4088 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 -1.5555 1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -3.5126 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -3.6870 2.9384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 0.1756 1.0516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 M END
10,946
-1.759763
-0.07682
0.274789
-8.185185
-1.934729
6.250455
-35,399.206202
7,834
C[C@H]1CCCCCCCCCCCCC(=O)C1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.9026 -0.0938 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.0162 -0.0471 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4680 0.9300 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 2.3801 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 3.3624 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 2.9812 3.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 2.9378 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.5874 5.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 1.1249 5.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 0.0562 5.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.3456 5.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -2.5105 5.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 -2.8398 3.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -2.2145 2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -2.2166 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -2.8159 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -1.4273 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 17 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 M END
10,947
1.842321
1.550222
0.761339
-6.411002
-0.302046
6.108956
-19,129.903343
7,835
CCC[C@@H](C)OC(N)=O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.0588 -0.4664 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -0.4171 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 0.9661 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 1.0255 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3785 0.9175 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 2.3084 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 2.4032 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 1.5076 3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 3.6559 2.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 1 6 6 7 1 0 7 9 1 0 7 8 2 0 M END
10,948
0.514268
1.802669
-1.316899
-7.183806
1.795951
8.979757
-12,019.29857
7,836
Cc1nc(N)nc(N)n1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0859 0.0566 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 0.0923 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.2910 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 1.2432 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 0.1359 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -0.9975 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -1.0883 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -2.1646 -0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 2.4341 0.0841 N 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 9 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 M END
10,949
1.583833
0.006734
0.020363
-6.370185
-0.171432
6.198754
-11,712.911193
7,838
ClC1CCCCC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7442 1.2940 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.3115 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 0.0315 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -1.2442 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -1.2411 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 0.0432 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -1.4556 2.0515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 7 1 0 5 6 1 0 5 4 1 0 M END
10,952
0.339012
0.601699
-2.219057
-7.698101
0.756477
8.454577
-18,924.955032
7,839
O=C1CCCCO1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7109 1.3027 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 1.2292 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 0.0339 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -1.2123 -0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.2824 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -2.3658 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -0.0006 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 6 5 2 0 M END
10,953
-1.020044
4.521001
0.190924
-7.02598
0.318373
7.344353
-9,409.793251
7,840
O=C1CCCCCCC/C=C/CCCCCCC1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 7.9439 1.1176 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 0.7315 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.8940 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.0366 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 0.6722 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 0.1389 -4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 0.8078 -6.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 1.2864 -6.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 1.8933 -7.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7243 2.6846 -7.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0448 1.8878 -7.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6314 1.6354 -6.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1586 2.9066 -5.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5279 2.5889 -4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6814 2.3945 -3.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 2.4820 -3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 1.2019 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3996 1.1031 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 M END
10,954
-2.845609
0.103508
-0.85237
-6.367464
-0.250345
6.117119
-20,166.314272
7,841
CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 12.5536 -13.0720 6.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7757 -12.3735 5.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6319 -11.3919 4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8519 -10.6934 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6540 -9.6506 2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -10.2352 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 -9.1959 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 -8.4955 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6606 -7.5437 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8916 -6.7444 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2883 -7.6007 -3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5120 -6.8050 -4.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3901 -5.8558 -5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5476 -5.1325 -6.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0201 -4.0626 -5.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -5.7946 -7.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5661 -5.4969 -8.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8542 -4.0073 -8.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6784 -3.2087 -9.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0791 -1.7791 -9.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9153 -0.8830 -10.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2380 -1.3163 -11.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 -0.3374 -11.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5225 -0.5752 -13.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 -1.7219 -13.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 -3.1456 -13.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 -4.2005 -13.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -5.6242 -13.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 15 2 0 14 13 1 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 M END
10,955
1.075852
-2.277911
-0.157554
-6.394675
-0.337421
6.057254
-30,930.359388
7,844
CC(C)CO[N][O]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8106 0.2644 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.2002 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -0.7499 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 0.9278 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 1.3795 1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 2.7472 1.5778 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9445 3.1159 2.6994 O 0 0 0 0 0 1 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M RAD 2 6 2 7 2 M END
10,958
-0.162915
-1.466443
-2.191262
-7.357959
-2.038133
5.319826
-9,876.469095
7,845
CC(=O)OCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8386 -0.7377 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -0.0598 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 0.9911 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.7808 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -0.2189 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -0.4516 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -2.2128 1.3042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 1 0 4 2 1 0 5 6 1 0 6 7 1 0 M END
10,959
-0.175311
0.562219
-1.442642
-7.594698
0.078913
7.673611
-20,879.290946
7,846
CC(=O)OCCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.7748 -1.1958 -2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -1.6612 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -2.8029 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.6041 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -0.8849 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 -1.0007 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 0.1879 -3.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 4 5 1 0 6 5 1 0 7 6 1 0 M END
10,960
-1.412624
0.883797
0.080328
-7.284488
0.111567
7.396054
-10,419.549802
7,847
N#CCCCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0252 -0.0789 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 1.3578 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 1.3479 0.1276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -0.0875 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -0.0662 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 1 1 0 5 4 3 0 M END
10,963
-1.744405
0.038232
0.00539
-8.606961
-0.378238
8.228723
-17,188.346246
7,849
CSCCCl
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.1554 0.0109 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 0.0401 0.1096 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.0972 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -0.1387 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -0.2656 -3.4774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 M END
10,965
-1.897139
0.036593
0.682763
-6.272224
0.198643
6.470867
-26,583.398462
7,856
CC(C)COC(N)=O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8761 -0.1660 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -0.0470 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 0.0657 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 1.1435 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 1.2889 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.5321 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -0.2027 2.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 0.6979 1.7065 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 2 0 8 6 1 0 M END
10,973
1.09841
1.599899
-0.971886
-7.26544
1.488463
8.753903
-10,949.454208
7,857
CC(C)CO[N+](=O)[O-]
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.5894 -0.6520 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -0.7686 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -1.8560 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.5556 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 1.5015 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.8142 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 3.5824 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 3.0150 -1.3024 O 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 1 0 6 5 1 0 6 7 1 0 8 6 2 0 M CHG 2 6 1 7 -1 M END
10,974
-0.719561
-3.326913
-0.902006
-8.430087
-1.6735
6.756587
-11,922.31409
7,859
CCCCC[C@@H](C)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.6794 -2.3971 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -1.4345 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -1.0311 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -0.0739 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 0.3568 -3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 1.3191 -3.4693 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5690 1.6525 -4.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 2.5035 -2.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 8 1 0 6 7 1 6 M END
10,976
1.277846
-0.022544
-0.804962
-7.096729
1.956499
9.053228
-9,567.749132
7,860
CCCCCCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9463 0.1039 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 0.1124 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -1.1820 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.1681 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -2.4679 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0680 -2.4544 -0.7839 Cl 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 M END
10,977
-2.461057
0.347473
0.043866
-7.8396
0.76464
8.60424
-17,887.881878
7,862
CC(C)CCC[C@@H](C)N
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.9768 -0.1509 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 0.0791 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.3035 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 0.1918 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 0.1212 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 0.2429 2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 0.1170 2.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2800 0.4477 4.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 -1.2136 2.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 9 7 1 0 M END
10,982
0.810839
-0.004707
1.156853
-6.242292
2.084392
8.326684
-10,096.912176
7,866
CC(C)CCNCCC(C)C
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.9777 -1.2759 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.7377 -3.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -0.6320 -5.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.6240 -3.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 0.6255 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -0.2926 -2.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -0.2865 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 -1.2219 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 -1.3591 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 -0.0416 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1499 -1.9596 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END
10,988
0.692464
0.604172
0.012114
-5.8314
2.179632
8.011032
-12,236.28811
7,869
NC(=O)C#CC#C/C=C/C(=O)O
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.9850 0.0769 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -0.8078 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -0.8055 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -1.8135 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 0.3806 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 0.0269 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 0.0022 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 -0.0270 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -0.0675 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 -0.0065 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 0.9430 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 -1.0850 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 2 0 3 5 1 0 4 3 2 0 6 7 3 0 7 8 1 0 8 9 3 0 9 10 1 0 10 12 1 0 11 10 2 0 M END
10,991
2.677483
-0.674935
1.864333
-6.957951
-2.751071
4.20688
-16,004.513572
7,870
CCCCCCCl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.4802 2.3653 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 0.9938 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 1.0738 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -0.2878 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.0165 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -0.3537 -2.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -0.3006 -2.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 7 1 0 6 5 1 0 M END
10,992
-2.183611
-0.103094
-0.63313
-7.850485
0.816342
8.666826
-18,957.583926
7,871
CC/C=C/CCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.8601 -1.1170 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 0.0695 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 0.2465 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 0.1001 1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 0.3081 3.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 1.6219 3.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 2.7601 3.2173 O 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 5 1 0 5 6 1 0 7 6 1 0 M END
10,993
-0.109564
-1.63942
-1.166793
-6.694001
0.421776
7.115777
-8,464.382897
7,872
N#CCCCC#N
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0742 0.2440 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 1.5116 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 1.6675 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 1.7643 3.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 0.2477 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 1.3432 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 2.2267 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 5 1 1 0 6 5 1 0 7 6 3 0 M END
10,994
-2.393141
-3.261445
-1.538088
-9.031459
0.293883
9.325342
-8,261.894239
7,873
CCCCO[N][O]
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2762 0.3798 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 0.1756 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.7767 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -0.9738 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 -1.8966 -2.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 -2.1747 -2.7275 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9738 -2.9236 -3.6402 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 M RAD 2 6 2 7 2 M END
10,996
-1.070544
1.718122
2.083136
-7.224623
-2.035412
5.189211
-9,876.392164
7,874
C1=CC=CCC=C1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.8789 -1.2234 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -1.4918 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -0.5985 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 0.7558 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 1.5457 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 1.1729 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -0.0785 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 1 1 0 M END
11,000
0.17772
-0.225365
-0.082892
-5.828679
-0.74015
5.088529
-7,388.152609
7,875
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 10.6953 14.1222 4.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1471 13.6281 4.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3588 12.2525 5.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0944 12.2169 6.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3973 10.8489 7.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4740 9.7462 6.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8459 8.6277 6.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9148 7.5196 5.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2847 6.1812 6.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 5.4528 7.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8030 4.1165 7.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1759 3.5180 7.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4114 2.1659 8.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8000 1.5519 8.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0495 1.1314 6.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3589 0.3628 6.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6400 1.1561 6.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0452 1.1297 8.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8368 0.2118 8.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7248 2.2514 8.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2454 2.3175 9.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2087 2.8667 10.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M END
11,001
0.532945
1.15029
-0.288573
-6.329368
0.432661
6.762029
-25,422.427068
7,876
CCCCSCCCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.6828 3.4213 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 3.3685 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 1.9648 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 1.3492 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.2307 -0.2928 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5906 1.7194 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 2.4758 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1084 2.0433 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0674 2.4842 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 6 1 0 7 8 1 0 8 9 1 0 M END
11,002
-0.411338
-0.830234
-1.377138
-5.774256
1.221791
6.996047
-19,425.966086
7,879
CCCCCCCCCCCCCC(=O)O
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 3.0113 1.8024 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 2.7487 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 2.0480 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.3641 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 0.7270 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.0482 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -0.6881 -3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 0.1842 -4.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 1.2511 -4.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.0279 -5.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0040 3.1212 -6.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 3.8237 -7.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 4.5001 -7.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 5.4736 -6.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 5.3244 -6.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 6.5676 -6.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 1 0 14 16 1 0 14 15 2 0 M END
11,005
3.102297
-0.954545
-2.488317
-7.257276
0.250345
7.507621
-19,070.601645
7,880
CCCCCCCCCCCCCCCC
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 7.3375 2.2696 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 3.4006 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 3.0065 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 1.9684 -3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 1.6917 -5.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 1.0778 -5.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.3223 -5.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 -0.9645 -6.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 -1.2526 -7.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3388 -0.1574 -8.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -0.4873 -10.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5572 0.5900 -11.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 0.2460 -12.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 1.2668 -13.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 2.6415 -13.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 3.5999 -14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 1 0 16 15 1 0 M END
11,006
-0.025396
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0.062822
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2.190516
10.030117
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7,882
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RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 2.9987 -1.8599 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -1.3205 -0.8300 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3726 -1.2316 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -2.5824 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2195 -2.9167 1.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6899 -2.3679 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5369 -2.2682 -1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0125 -1.6192 -2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -0.3791 -2.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 0.0563 -1.5746 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4546 1.1091 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 2.0818 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 3.0671 0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 3.1901 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 4.0952 1.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 2.1890 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 1.2087 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -3.5573 -1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -3.0382 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -3.8668 0.2005 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6107 -4.8481 0.5212 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6720 -4.4168 1.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5330 -5.4487 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 -6.0431 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -6.3777 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -5.7774 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -4.2294 3.0061 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 5 4 1 6 5 22 1 0 6 5 1 0 7 18 1 6 7 2 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 10 11 1 1 10 2 1 0 11 12 2 0 12 13 1 0 14 13 1 0 14 15 2 0 16 14 1 0 17 11 1 0 17 16 2 0 6 19 1 6 19 20 1 0 20 21 1 0 21 26 1 0 21 22 1 0 22 23 1 0 22 27 1 1 24 23 1 0 25 24 1 0 26 25 2 0 M RAD 2 20 2 21 2 M END
11,014
-1.519213
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3.564691
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7,883
C[C@@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 2.4580 -0.1885 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 0.3435 1.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6464 1.4755 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 2.7303 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 3.2865 2.3364 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9475 2.2009 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 0.9575 2.7995 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9829 -0.1051 3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 -1.1611 3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -1.8190 1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7435 -0.7722 0.9584 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0960 -1.4726 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -2.9485 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -3.7934 0.8177 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6509 -3.1651 2.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6105 -4.2501 2.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -5.5739 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -5.2917 0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7293 -5.5886 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -6.2160 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 -6.3386 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2658 -6.8257 -3.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -5.7682 -1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 -5.2792 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -3.0408 3.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -3.8981 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 4.4449 2.8819 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 27 1 1 5 6 1 0 7 6 1 1 7 8 1 0 9 8 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 14 1 0 14 26 1 1 14 15 1 0 15 16 1 0 15 25 1 1 17 16 1 0 18 14 1 0 18 17 1 0 19 24 1 0 18 19 1 6 20 19 2 0 21 20 1 0 21 23 1 0 22 21 2 0 23 24 1 0 M END
11,015
-2.378823
0.918485
4.815475
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5.885823
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7,884
O=P(N1CC1)(N1CC1)N1CC1
RDKit 3D 11 13 0 0 0 0 0 0 0 0999 V2000 0.4687 1.0960 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 0.2005 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 -0.0096 0.6754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.3503 1.7147 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -1.4770 2.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -2.6291 0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -4.0011 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -3.4946 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -1.2679 2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -0.6953 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -0.0119 3.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 1 1 0 3 4 1 0 4 5 2 0 4 9 1 0 6 7 1 0 6 4 1 0 8 6 1 0 8 7 1 0 9 11 1 0 10 9 1 0 10 11 1 0 M END
11,016
1.423639
0.892369
-1.68501
-6.606924
1.942893
8.549817
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7,886
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
RDKit 3D 28 32 0 0 1 0 0 0 0 0999 V2000 -0.9646 7.6329 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 6.6614 -1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0920 6.5006 -2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 5.7946 -3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 4.4600 -3.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8074 4.5584 -1.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5573 5.2426 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7931 5.4963 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 6.6230 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 7.1018 0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1021 8.5336 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 9.5996 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 10.7928 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 11.9311 1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 10.3982 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 9.0030 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 4.4037 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 3.1644 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 2.2984 -2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 2.5719 -3.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.8281 -4.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0377 3.4212 -5.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 2.4944 -6.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.2280 -5.8732 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2650 1.6262 -4.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 0.4305 -5.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 4.8028 -4.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 5.8635 -5.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 10 1 0 3 2 1 0 5 4 1 6 4 3 1 0 5 6 1 0 6 18 1 1 6 7 1 0 7 17 1 1 7 8 1 0 8 9 1 0 10 11 1 6 10 9 1 0 11 12 2 0 13 12 1 0 13 14 2 0 15 13 1 0 16 15 1 0 16 11 1 0 19 18 1 0 20 19 2 0 21 27 1 6 21 20 1 0 21 5 1 0 22 21 1 0 23 24 1 0 23 22 1 0 24 26 1 1 24 25 1 0 25 20 1 0 28 27 1 0 M END
11,021
1.980021
-5.466752
-2.665499
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-0.985052
5.646362
-34,607.192686
7,890
NC(=O)NS(=O)(=O)c1ccc(N)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8196 1.1914 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 1.2591 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 0.0792 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.1652 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -1.2302 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.0539 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.1162 -0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 0.1493 -0.0873 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 1.3883 0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 -1.1601 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.3145 -1.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 1.4483 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 1.2901 -3.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 2.6573 -1.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 5 4 1 0 6 7 1 0 6 5 2 0 8 3 1 0 8 10 2 0 8 9 2 0 11 8 1 0 12 14 1 0 12 11 1 0 13 12 2 0 M END
11,033
-6.360633
0.69018
-0.409691
-6.228686
-0.881649
5.347037
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7,892
COC(=O)C(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6766 -0.4337 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 -0.1550 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -1.3856 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.0210 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.0043 -2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.1126 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 3.2856 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 6 1 0 4 2 1 0 5 4 2 0 7 6 1 0 M END
11,039
0.343052
0.54116
1.459959
-7.230065
0.416334
7.646399
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7,894
ClCCCN1CC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.1317 0.0389 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -1.3879 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -0.7559 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -1.1777 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -0.2641 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.1865 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.3596 2.7159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END
11,046
0.131942
-0.706396
-0.995847
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0.78913
7.191969
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7,895
O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.7475 0.7477 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.5753 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 0.3298 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 0.2475 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.4224 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 0.6723 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 0.3521 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 1.4994 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 2.8191 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 3.9180 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2929 3.8684 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 4.8715 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 2.5060 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 1.4039 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.1726 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -0.9572 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 -2.1654 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.3817 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -3.3490 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -2.1542 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.9291 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -4.9881 -0.5039 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -4.5681 -0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 -2.1791 -0.5926 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7138 2.3500 -0.2687 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 5.6465 0.3629 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -0.0100 2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -0.1448 2.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -0.0856 3.5474 O 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 4 27 1 0 5 4 2 0 6 5 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 10 2 0 10 26 1 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 14 8 1 0 15 14 1 0 16 15 1 0 16 21 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 7 1 0 22 19 1 0 23 18 1 0 24 17 1 0 25 13 1 0 27 28 2 0 27 29 1 0 M END
11,049
-6.466348
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2.995973
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7,896
O=C1C=Cc2cccc3cccc1c23
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 0.7337 2.7236 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 1.7604 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0013 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 1.0119 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 2.3489 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 0.6016 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -0.6988 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -1.7895 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -2.9730 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.3767 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -2.3424 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -1.9753 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -0.6412 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 14 2 0 4 11 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 12 13 2 0 14 13 1 0 M END
11,050
2.336622
3.70385
0.002563
-6.057254
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3.56197
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7,900
O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4197 0.6709 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 1.4266 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 1.3601 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 0.5316 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -0.2286 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.1551 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 0.4656 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 1.5427 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 1.4834 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 2.5764 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2193 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.8597 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.7970 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -1.8863 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -2.0979 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 0.1503 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 1.1569 -2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 1.0812 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6347 0.0064 -2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 -0.9962 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 -0.9274 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.7808 0.0419 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 4 1 0 8 7 2 0 8 22 1 0 9 8 1 0 10 9 2 0 11 12 2 0 11 9 1 0 12 13 1 0 13 7 1 0 14 13 2 0 15 12 1 0 16 21 1 0 16 11 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 21 2 0 M END
11,056
-0.001473
-0.001318
-0.011016
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-3.368769
2.688485
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7,902
CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 4.2552 4.5831 7.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 3.9248 5.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 3.5197 5.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 4.6229 4.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 5.4472 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 2.4465 5.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 1.4612 4.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 0.1364 5.0965 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9135 0.9761 4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0110 2.1039 4.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 0.1135 5.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0644 -0.0852 4.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8347 0.9675 3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6908 0.7557 2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7919 -0.5090 1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 -1.5620 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1680 -1.3482 3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 0.6686 6.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9459 2.0389 6.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 2.4801 7.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1264 1.5638 8.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9741 0.1965 8.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 -0.2441 7.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 18 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 22 21 1 0 23 22 2 0 M END
11,061
-0.0696
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7,904
COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2
RDKit 3D 26 30 0 0 0 0 0 0 0 0999 V2000 3.1251 1.0737 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -0.1803 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -1.3050 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -2.5173 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -3.7419 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -3.7319 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.5054 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -1.3095 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -4.9652 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -6.1567 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -7.4465 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 -7.4768 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -8.6975 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -9.8763 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -9.8792 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -8.6421 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -8.5502 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -7.4653 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -6.1790 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -5.0327 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -5.1628 0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 -10.9411 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 -10.3976 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9144 -8.9799 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -2.4311 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -2.5213 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 4 25 1 0 5 4 1 0 5 20 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 6 1 0 9 10 2 0 10 19 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 17 1 0 16 11 1 0 17 18 1 0 19 20 1 0 19 18 1 0 20 21 2 0 22 23 1 0 22 14 1 0 23 24 1 0 24 13 1 0 26 25 1 0 M END
11,066
3.401839
-0.502604
-2.458683
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3.831363
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7,906
CCN(CC)CCOC(=O)c1ccc(N)c2ccccc12
RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 9.1079 -4.7122 -3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 -4.2731 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3240 -5.2855 -1.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -6.4698 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -6.1463 -3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 -5.6203 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -4.5642 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 -4.3648 1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 -5.2455 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -6.1227 2.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -4.9899 2.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -4.0676 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -3.7587 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -4.3784 3.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -5.3762 4.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -6.0787 5.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -7.0135 5.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -7.2837 5.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 -6.6401 4.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -5.6745 3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -4.0792 3.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 11 1 0 9 10 2 0 11 20 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 21 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 15 1 0 20 19 1 0 M END
11,073
-2.125922
2.161902
-0.255298
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4.108919
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7,909
Cc1cc2cc3c(cc2c(Cc2ccc4c(c2)OCO4)n1)OCO3
RDKit 3D 24 28 0 0 0 0 0 0 0 0999 V2000 1.1470 -0.4105 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -0.3418 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -1.4371 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -1.3204 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -2.4356 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 -2.2269 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5936 -0.9685 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 0.1237 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -0.0409 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 1.0309 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 0.8788 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 2.4324 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 2.6084 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 3.2213 -2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 3.3830 -3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 2.9645 -4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 2.3643 -4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 2.1936 -2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 3.2411 -5.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 3.8916 -5.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8634 3.9411 -4.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -1.0608 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2954 -2.4252 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0923 -3.1231 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 4 5 2 0 6 24 1 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 11 2 0 10 9 1 0 11 2 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 17 1 0 16 15 2 0 17 18 2 0 18 13 1 0 19 20 1 0 19 16 1 0 20 21 1 0 21 15 1 0 22 7 1 0 22 23 1 0 23 24 1 0 M END
11,076
2.120853
-1.565866
-0.034468
-5.382412
-1.07485
4.307562
-29,624.413984
7,910
[O]N1C2=C([CH]C(=O)C=C2)Oc2cc(O)ccc21
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.6180 0.7113 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 1.4158 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.7295 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -0.6717 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -1.3906 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -0.6970 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 -1.3290 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -1.3761 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -0.6944 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -1.4088 0.0265 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6250 -0.7440 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -1.3704 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 0.7333 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.4348 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 0.7491 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.4474 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 2.7108 0.0027 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 8 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 0 14 13 2 0 15 9 2 0 15 14 1 0 16 15 1 0 17 16 1 0 M RAD 2 10 2 17 2 M END
11,077
-6.326683
-1.053258
-0.032527
-5.885823
-3.006858
2.878965
-22,233.147238
7,911
S=C=Nc1cccc2ccccc12
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4970 1.0709 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -0.3018 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -1.0868 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.5324 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.8565 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 1.6340 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.4198 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 0.6467 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -0.7226 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.3030 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -2.6371 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -3.7891 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -5.3383 1.2729 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 2 0 M END
11,080
0.188735
3.850395
-0.899562
-5.899428
-1.755134
4.144294
-23,846.34888
7,915
Fc1ccc(F)c(F)c1F
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2008 0.7010 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -0.6960 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -1.3845 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -0.6993 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 0.6929 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.3838 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 2.7259 -0.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 1.3559 -0.0262 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.3680 0.0275 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -2.7266 0.0527 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 M END
11,084
-2.204737
0.005481
-0.000754
-6.966115
-0.699333
6.266782
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7,916
Cc1c(Cl)cc(Cl)c(O)c1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9497 -0.0730 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.0212 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.1766 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.2327 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 0.0178 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.1932 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.1993 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -2.7611 0.0842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 0.0345 0.0830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 2.3848 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 2.7385 0.0777 Cl 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 5 9 1 0 7 6 1 0 7 8 1 0 10 4 1 0 11 3 1 0 M END
11,085
-1.770694
0.852708
0.012727
-6.421887
-0.876207
5.54568
-46,954.976768
7,918
O=C(O)c1ccccc1[N+](=O)[O-]
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5295 -1.1852 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.0673 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 1.1995 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 1.3506 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 0.2389 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -1.0242 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 0.1519 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -0.8357 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 1.1270 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 2.7611 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 3.5506 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 3.1047 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 2 0 3 2 1 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 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
11,087
-5.276569
-1.35147
1.155807
-7.564765
-3.243597
4.321168
-17,015.394218
7,919
O=C(O)c1ccc2c(c1)C(=O)OC2=O
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.9729 1.1032 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 1.5946 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 0.6596 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -0.7089 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -1.2095 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.2795 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.8296 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -1.9233 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -0.0320 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -1.4147 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -2.5840 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -0.4289 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.8449 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 1.8482 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 13 1 0 4 3 2 0 4 10 1 0 5 6 2 0 5 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 11 2 0 10 12 1 0 13 14 2 0 13 12 1 0 M END
11,089
2.593499
4.063167
1.276851
-8.100829
-3.197338
4.903492
-19,633.217233
7,920
CC(=O)Nc1ccccc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.1102 2.0171 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 2.3700 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 3.5011 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.2806 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 1.2276 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 2.3726 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 2.3019 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 1.0955 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 -0.0440 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 0.0076 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -1.2576 -0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -1.2928 -0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -2.2561 -0.9067 O 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 12 1 0 11 10 1 0 13 11 2 0 M CHG 2 11 1 12 -1 M END
11,090
0.743389
1.107785
0.084061
-6.631415
-2.6776
3.953814
-17,545.067943
7,922
Cc1ccccc1CCl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0389 0.2127 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 0.1154 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.2778 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.2232 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -0.0118 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -1.1796 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -1.1331 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -2.4213 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -2.9484 1.6484 Cl 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 8 1 0 7 2 1 0 8 9 1 0 M END
11,093
0.465346
1.173797
-1.942888
-6.666789
-0.748313
5.918476
-20,965.7598
7,924
CN1[C@@H]2CCC[C@H]1CC(=O)C2
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 0.9923 0.0072 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0061 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 1.2192 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3483 1.2795 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 0.0128 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -1.2567 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -1.2049 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3818 -1.2827 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 0.0046 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 0.0045 -1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.2920 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 11 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 6 7 8 1 0 7 2 1 0 9 8 1 0 9 11 1 0 10 9 2 0 M END
11,096
-3.162498
0.002722
0.729806
-5.698064
-0.23946
5.458604
-13,114.794229