Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7809 1.1573 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.2413 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 0.0714 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -1.1770 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -1.2549 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.0902 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -0.1115 -0.1148 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 0.1731 0.0472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 M END
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RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.9412 0.1449 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.1067 0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0009 -1.2971 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.6882 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -0.6656 -2.7092 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6842 0.7305 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.0529 -0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -0.6734 -2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 5 8 1 1 M END
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7300 1.2776 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 1.2541 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 2.3048 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 0.0338 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -1.2709 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -1.2478 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -2.2987 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -0.0278 -0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 6 5 1 0 7 6 2 0 8 1 1 0 8 6 1 0 M END
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9709 0.1271 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 0.0735 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.2644 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -1.6573 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -0.6654 -2.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 0.6726 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 1.0655 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -0.7189 -2.9597 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 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 8 5 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.6582 -0.1901 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 0.0720 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -0.5259 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -0.4723 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 -0.2212 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 0.9716 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.8187 -1.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 1.0827 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 2.1780 -0.8640 C 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 6 8 1 0 6 5 1 0 7 6 2 0 9 8 2 0 M END
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RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 2.8271 -1.1378 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 0.1269 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 1.0223 0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4616 2.1114 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 1.6478 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 2.2907 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 2.0083 -1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 3.2882 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 3.7383 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 1 0 3 2 1 0 3 4 1 1 6 8 1 0 6 5 1 0 7 6 2 0 9 8 1 0 M END
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RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.6464 -1.0222 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -0.6416 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -1.0567 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.6587 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -0.6007 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -0.9070 1.2365 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3312 -0.5011 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 0.9244 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.2664 2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 6 1 0 5 1 1 0 6 9 1 1 7 6 1 0 8 7 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7537 0.1963 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 0.1211 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 1.3480 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 1.2726 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 2.5024 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6547 2.4387 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 1.5412 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1823 3.5376 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6171 3.5795 -2.0900 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 4 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 8 1 0 M END
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RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 6.9293 -1.4832 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -1.6682 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -1.5483 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -1.2902 1.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -1.7699 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.7242 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -0.2662 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 -0.1982 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -0.1712 -0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 3 4 2 0 5 6 1 0 5 3 1 0 7 6 1 0 8 7 1 0 9 8 3 0 M END
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RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 0.4629 0.0831 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 0.8077 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.4151 -0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 2.5899 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 3.2092 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 3.1620 -1.6267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -1.0102 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -1.7291 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -2.9035 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -3.8716 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -4.7328 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -4.8127 2.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -5.8263 0.7776 Cl 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 4 1 0 7 1 1 0 7 8 1 0 9 8 1 0 10 9 1 0 10 11 1 0 11 12 2 0 13 11 1 0 M END
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RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 19.1945 -10.6918 13.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9237 -11.5308 13.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -12.2327 12.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3239 -11.3612 11.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4320 -10.5317 10.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9768 -9.7387 9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5867 -10.6059 7.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1843 -9.7970 6.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3389 -9.0539 6.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2296 -7.7897 5.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7545 -7.8033 6.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9465 -7.0251 5.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3207 -7.3550 3.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9859 -6.6396 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0433 -5.1028 3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9159 -4.5515 2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8023 -3.0331 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3285 -2.2028 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2718 -0.7089 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8704 -0.1873 1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7411 -0.0215 4.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7379 1.4241 3.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4044 2.0189 4.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9873 1.6719 5.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9103 2.2424 6.8782 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 11 1 0 9 8 1 1 10 9 1 0 10 11 1 0 10 12 1 1 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 18 1 0 19 18 1 0 19 21 1 0 20 19 2 0 22 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END
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RDKit 3D 29 29 0 0 1 0 0 0 0 0999 V2000 15.1890 -7.5703 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 -6.9451 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0367 -7.8170 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1146 -7.2666 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3894 -5.9639 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -5.4902 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 -5.0565 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9087 -4.5433 2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5239 -4.0962 4.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9548 -4.3239 5.4165 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0591 -5.1171 4.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6680 -5.0586 5.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 -5.8391 7.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -6.7286 7.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 -8.2132 6.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -8.5259 5.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -8.2009 4.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -8.5598 3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -8.1857 2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -7.5792 2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 -8.6176 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -8.3091 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 -6.9413 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -6.6304 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -6.5081 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -5.8963 -2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -6.7655 -3.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -6.7867 -5.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -5.4358 -5.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 6 9 11 1 0 9 10 1 0 10 12 1 6 11 10 1 0 12 13 1 0 13 14 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 20 2 0 19 18 1 0 21 19 1 0 22 21 1 0 23 22 1 0 24 25 1 0 24 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 M END
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RDKit 3D 5 5 0 0 1 0 0 0 0 0999 V2000 0.9387 -0.0980 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 0.1292 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -1.1373 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4807 -1.4624 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -2.1092 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 1 3 5 1 0 4 5 1 0 M END
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RDKit 3D 5 5 0 0 1 0 0 0 0 0999 V2000 -0.0160 0.8508 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -0.3348 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5288 -0.4655 0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -0.8432 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -2.6415 -1.1632 Cl 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
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RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 3.4712 -2.9496 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.6625 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -1.2337 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -1.9642 1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 0.1114 1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 0.6683 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 0.5133 2.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7719 1.5212 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 1.4843 2.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 1 0 7 6 1 1 7 9 1 0 8 7 1 0 8 9 1 0 M END
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RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 2.3245 2.5716 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.1389 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 2.8640 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 0.8106 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.1238 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 0.4430 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -0.8081 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -1.9897 0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0122 -2.4803 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 -3.1618 1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 8 10 1 0 8 7 1 1 9 8 1 0 9 10 1 0 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8312 -0.0393 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -0.0368 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 -0.8791 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -0.8959 1.1824 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9948 -0.0163 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -0.0578 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -0.8375 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -0.8778 1.3606 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 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.8433 -0.0509 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.0360 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -1.1536 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -0.9995 -2.2149 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 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0393 0.0956 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 0.0494 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -0.8681 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -1.6267 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0308 -0.0598 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -0.0033 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -0.8463 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -0.8406 0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 M END
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CCCS
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9841 -0.1407 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.0955 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 0.8662 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 0.9273 -1.1377 S 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
7,848
-1.591874
0.097511
1.024471
-6.364743
0.775524
7.140267
-14,077.203859
5,600
CCCN
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0013 0.0394 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -0.0310 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -1.4626 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -1.4755 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 M END
7,852
-0.277435
-0.642891
-1.152037
-6.223244
2.31841
8.541654
-4,747.943573
5,601
C=CCN
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.8282 0.4637 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.0448 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 0.7669 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 0.4270 -1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 M END
7,853
0.159843
1.337902
-0.060187
-6.362022
0.533343
6.895365
-4,714.284402
5,604
N#CCCl
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9205 -0.0195 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 1.0484 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 1.8921 -1.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -0.0590 0.0498 Cl 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
7,856
-0.466245
-2.415
1.931108
-8.854585
-1.186416
7.668168
-16,118.297388
5,605
N#CCO
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9348 0.0588 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.1050 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.9545 1.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 0.0069 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 3 0 M END
7,857
0.56651
-1.162586
-2.64401
-8.454577
-0.005442
8.449135
-5,658.63465
5,606
C=CCO
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9645 -0.0181 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -0.0440 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.9158 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 0.2426 1.9203 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 M END
7,858
-1.548837
-0.251698
-0.257989
-7.064076
0.185037
7.249113
-5,254.812986
5,607
C#CCO
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9184 0.0191 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 0.0110 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 0.0161 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.6932 1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 2 3 1 0 3 4 1 0 M END
7,859
-0.860009
1.218468
0.220865
-7.279046
0.718381
7.997426
-5,220.570655
5,612
COC=O
RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0140 -0.0060 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -0.2081 -0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -0.4063 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -0.4276 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 M END
7,865
-0.632609
0.2347
-1.710487
-7.71987
0.146941
7.866811
-6,233.1214
5,614
C=C(C)CC(C)(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.9860 -0.7889 -2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -1.1435 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -2.3424 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -0.0621 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -0.0309 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 1.2100 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.2923 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 0.0748 -2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 2 0 5 7 1 0 5 6 1 0 5 4 1 0 8 5 1 0 M END
7,868
0.026295
0.365162
-0.205034
-6.454541
0.6694
7.123941
-8,557.378631
5,615
CC(C)=CC(C)(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 4.7063 -2.1492 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -0.8481 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.5465 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -1.3661 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -2.6373 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.4854 -2.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -1.7446 -3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 0.1713 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 2 0 4 5 1 0 4 3 1 0 6 4 1 0 7 4 1 0 M END
7,869
0.239029
-0.126812
0.186724
-6.171542
0.832668
7.004211
-8,557.379562
5,616
C[C@H](O)CC(C)(C)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 2.2941 0.0112 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -0.2876 -0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6547 0.4048 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.1064 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 0.3522 -3.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 0.9735 -3.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -1.2452 -3.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -1.7051 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 4 1 0 8 2 1 0 M END
7,870
-1.654976
0.866913
2.922453
-6.563386
1.447646
8.011032
-10,544.719447
5,617
CC(C)O[P@](C)(=O)F
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.4852 -0.3820 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.1404 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.6531 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -0.4157 1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -1.8226 1.6568 P 0 0 1 0 0 0 0 0 0 0 0 0 3.9905 -2.1606 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 -1.7930 3.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -2.8714 1.9539 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 2 0 5 4 1 0 5 8 1 0 5 7 1 0 M END
7,871
-0.855096
2.178798
1.775574
-7.975657
1.749692
9.725349
-20,413.600596
5,618
CC(C)(C)SC(C)(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.8022 0.6229 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 1.1390 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 1.4826 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 2.3759 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -0.3207 0.2204 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -0.1798 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -0.5673 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 1.1966 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -1.2369 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 2 4 1 0 3 2 1 0 5 6 1 0 6 8 1 0 6 9 1 0 7 6 1 0 M END
7,872
0.792843
1.1973
-0.600517
-5.717112
1.428598
7.14571
-19,425.966931
5,621
C=CC(=O)NC(C)(C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7124 0.0487 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 0.0304 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 0.9493 2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -1.4107 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 0.5395 -0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 0.6864 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 0.4098 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4611 1.2209 -1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.4228 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 2 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 8 2 0 M END
7,877
-2.85356
0.518303
-1.635506
-6.585155
-0.753755
5.8314
-11,008.340189
5,622
CCCCOP(=O)(O)OCCCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 3.9429 -1.0446 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 0.3616 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.3360 -3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 1.5518 -3.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 2.0783 -2.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 1.6698 -1.8689 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 0.2651 -2.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 2.1501 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2388 2.7304 -2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 4.1599 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 4.8742 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 4.5825 -4.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 5.3380 -5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 8 1 0 7 6 2 0 9 10 1 0 9 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 M END
7,881
-1.513226
2.346265
-0.2081
-7.793341
1.121109
8.91445
-26,085.812311
5,623
NC(=O)OCC(Cl)(Cl)Cl
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0421 -0.2398 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 -1.5389 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -2.7605 -0.6209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -2.2153 2.2550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -1.1249 0.7080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -0.4882 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 0.1423 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 0.9265 2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -0.2221 1.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 2 4 1 0 3 2 1 0 6 1 1 0 6 7 1 0 7 8 2 0 9 7 1 0 M END
7,883
2.441381
-0.412451
-1.058644
-7.831437
-1.227233
6.604203
-46,327.885449
5,626
CC(C)CCC[C@@H](C)[C@H](O)CO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 3.3738 1.4590 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 0.2430 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 0.1358 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -1.0739 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -1.1599 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 -2.5373 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -2.7217 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9668 -1.8328 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 -2.5330 1.6626 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3085 -3.4234 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 -3.2220 3.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5604 -2.8407 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 9 1 0 7 8 1 6 9 12 1 6 9 10 1 0 10 11 1 0 M END
7,887
-1.983309
-1.178369
0.880898
-6.879038
1.64901
8.528048
-14,823.451478
5,628
C[C@H](Br)CCBr
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.8415 0.5478 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.1043 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4394 -1.3974 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -1.8529 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -3.7891 -0.4728 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 0.6422 -2.4897 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 6 4 5 1 0 4 3 1 0 6 2 1 0 M END
7,889
-0.820893
1.515057
1.89304
-7.499458
-0.546949
6.952509
-144,357.028851
5,629
CCC[C@@H](C)Br
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.3708 -0.4331 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 0.1742 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -0.0800 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 0.4468 -0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6638 0.0431 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 2.4623 -0.7082 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 6 1 0 4 5 1 6 M END
7,890
-0.235861
-2.429259
-0.170679
-7.308978
-0.185037
7.123941
-75,404.285
5,630
CC(C)CCBr
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8653 0.1514 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.0703 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -0.6596 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -0.9786 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -0.3796 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -1.5484 -3.7984 Br 0 0 0 0 0 0 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 END
7,891
-0.543618
1.291749
2.168785
-7.382449
-0.163268
7.21918
-75,404.200972
5,637
N#CCC(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0560 -0.2057 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 1.0971 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 2.1618 0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.1794 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 -1.2329 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 1.0463 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 4 1 1 0 5 4 2 0 6 4 1 0 M END
7,898
0.739788
0.345296
-0.330556
-7.398776
0.204085
7.602861
-8,202.842721
5,638
O=C(O)CCCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0380 0.0487 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.6691 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 0.7914 -1.1929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -0.0570 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.3065 -1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -0.6022 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 1 1 0 4 6 1 0 5 4 2 0 M END
7,899
-1.137906
-0.99378
2.433196
-7.774293
-0.122451
7.651841
-19,809.360918
5,639
COC[C@H](C)O
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.9412 -0.0058 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -0.0235 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9348 -0.2566 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -1.5757 1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.9776 2.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -1.0035 -1.0312 O 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 5 1 0 6 2 1 0 M END
7,900
-0.055031
0.194727
2.388905
-6.987884
2.12793
9.115814
-8,404.76735
5,641
CN(C)CCO
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8801 0.0084 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 0.1208 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 1.4011 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -0.1375 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.6453 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -2.3044 1.2914 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 6 5 1 0 M END
7,902
-1.029932
2.267282
-0.908912
-6.160658
2.07895
8.239607
-7,864.018386
5,642
CCC[N+](=O)[O-]
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9301 0.6200 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 0.0253 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -1.4971 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -2.0386 0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -2.3267 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -2.1084 1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 M CHG 2 4 1 6 -1 M END
7,903
-3.413668
1.770295
-0.189919
-7.872254
-1.766019
6.106235
-8,806.728349
5,644
CC(C)CC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.9973 0.8037 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.2597 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -0.8901 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -0.1542 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -0.6386 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -1.1000 -2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 0.4329 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 5 7 1 0 6 5 1 0 M END
7,907
0.057678
-0.003336
0.067662
-8.147089
2.190516
10.337605
-7,521.164064
5,645
CC(C)C[C@@H](C)N
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 2.0441 -1.3218 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -0.9691 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.2316 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 0.4851 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 0.9363 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3205 2.4178 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 0.0292 1.3031 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 1 5 7 1 0 M END
7,908
0.3965
1.154525
0.62267
-6.255897
2.024527
8.280424
-7,957.36263
5,646
CC(=O)CC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8075 0.0015 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.1269 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 1.2165 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.2272 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -1.3050 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 -0.4619 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -2.5102 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 5 7 1 0 6 5 2 0 M END
7,909
-1.440943
-1.779886
1.059963
-6.615088
-0.293883
6.321205
-8,465.41292
5,647
CC(C)C[C@@H](C)O
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.5206 -0.4697 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -0.4406 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -0.4888 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 0.7844 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 0.8142 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1035 2.0593 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 -0.3780 1.9845 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 7 1 0 5 6 1 1 M END
7,910
-1.024436
0.941991
0.441774
-7.091287
1.91296
9.004247
-8,497.962111
5,648
NC(=O)CC(N)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1258 -0.2846 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -1.6316 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -2.3543 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -1.9695 -0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.2995 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 0.3262 -0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -0.9843 1.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 2 0 4 2 1 0 5 7 1 0 6 5 2 0 M END
7,911
-3.077898
-1.233074
-0.699171
-6.658626
0.198643
6.857269
-10,283.579062
5,652
CC(=O)OC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7895 0.9748 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 0.3990 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 1.3658 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.7652 0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.9521 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -2.1045 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -3.0498 1.2372 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 5 4 1 0 5 7 1 0 6 5 2 0 M END
7,915
0.368917
0.998364
1.557236
-7.224623
0.470757
7.69538
-9,443.052894
5,654
CC(C)OC(=O)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7768 -0.3930 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.0715 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -1.2859 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.8054 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 2.0957 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 2.6618 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 2.9549 -2.5212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 5 6 2 0 7 5 1 0 M END
7,917
0.068686
-3.217497
1.024608
-8.14981
-0.084355
8.065455
-20,879.368814
5,655
CC(=O)OC(C)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.0017 1.2917 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 0.8945 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 1.5755 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -0.4439 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.9331 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -0.2554 -0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -2.4141 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 7 1 0 6 5 2 0 M END
7,918
-2.957682
-2.390607
-0.617206
-7.464083
-0.745592
6.718491
-10,387.344413
5,656
CC(C)OC(=S)S
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9219 0.1286 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.0263 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 0.9486 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.3647 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 -2.4022 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -2.4362 -1.5255 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -3.8893 1.0606 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 5 7 1 0 6 5 2 0 M END
7,919
-0.700625
2.655217
2.721508
-6.299436
-1.327916
4.97152
-27,996.199389
5,658
C[C@H]1CCC(=O)O1
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 1.0132 -0.1876 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -0.0281 -0.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1846 1.1728 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 0.5376 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -0.9607 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -1.8290 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -1.2199 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 2 0 7 5 1 0 M END
7,921
-1.991937
3.933239
-0.947001
-7.151152
0.42994
7.581092
-9,409.99599
5,661
C[C@H]1COC(=O)O1
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 1.0438 -0.1319 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 0.0104 -0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0444 1.0850 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 0.4838 1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -0.8664 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 -1.6498 1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -1.1904 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 2 0 7 5 1 0 M END
7,924
-3.631088
3.329348
-2.34431
-7.904907
1.001379
8.906286
-10,387.127608
5,664
Brc1cccc(Br)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7618 1.1679 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.2592 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 0.0832 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -1.1727 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -1.2276 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -0.0728 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -2.9447 -0.0434 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 0.1827 -0.0484 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 8 3 1 0 M END
7,927
-0.992183
1.515434
0.0348
-6.865432
-0.800015
6.065418
-146,364.855867
5,668
Cc1cccc(Cl)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9795 -0.0856 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.0685 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.1428 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 1.1424 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -0.0435 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -1.2518 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -1.2657 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 2.6825 -0.2836 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 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 4 1 0 M END
7,931
-1.354121
-1.758176
0.108583
-6.560665
-0.296604
6.264061
-19,895.964203
5,669
Nc1cccc(Cl)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7454 1.1752 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 1.2606 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 0.0923 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -1.1563 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.2091 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -0.0599 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -2.7887 -0.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 0.1653 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 M END
7,932
2.301755
1.85198
-1.101641
-5.730718
-0.149663
5.581055
-20,332.311778
5,670
Oc1cccc(Cl)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7457 1.1772 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 1.2655 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 0.0945 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -1.1585 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -1.2126 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.0601 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -2.7877 -0.0036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 0.1028 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 3 1 0 M END
7,933
0.893069
3.07596
-0.010361
-6.307599
-0.367354
5.940245
-20,872.788028
5,671
Cc1cccc(N)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0294 -0.0364 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -0.0241 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 1.1835 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 1.2184 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 0.0054 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.2024 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.2274 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 2.4420 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 8 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 M END
7,934
0.234958
1.021252
-1.188698
-5.308941
0.364633
5.673574
-8,895.938041
5,673
Cc1ccnc(C)c1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8717 0.0004 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.0304 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 1.2328 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 1.2284 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 0.0904 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -1.0600 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -1.1476 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 2.5106 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 8 4 1 0 M END
7,936
-2.226953
0.201651
0.117603
-6.672232
-0.427219
6.245013
-8,896.085733
5,675
Cc1cncc(C)n1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9901 -0.1140 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -0.0447 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 1.1762 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 1.2466 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 0.0815 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -1.1530 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.2061 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -2.4619 0.0912 C 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 6 5 2 0 6 8 1 0 7 6 1 0 M END
7,938
-0.396741
-0.720592
-0.00048
-6.541617
-1.200022
5.341595
-9,332.434567
5,677
O=C1CCCC(=O)O1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7276 1.2715 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 1.2155 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -0.0384 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -0.1264 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 -1.1748 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -1.2622 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -2.3178 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.0169 0.1896 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 3 2 0 5 6 1 0 5 3 1 0 6 8 1 0 7 6 2 0 M END
7,940
2.475757
4.341926
1.59566
-7.635515
-0.946956
6.688558
-11,424.240676
5,678
C=Cc1cccc(C=C)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.5415 -0.0918 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 0.0410 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.9755 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -0.6286 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -1.5392 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -2.8344 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -3.2007 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -2.2853 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 -1.1958 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -0.0294 3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 7 6 2 0 8 7 1 0 9 10 2 0 M END
7,941
-0.036309
-0.157725
0.035533
-5.940245
-1.020427
4.919818
-10,532.104544
5,679
CC(=O)Oc1cccc(OC(C)=O)c1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.9642 0.9618 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 1.0276 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.7534 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 0.1221 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.0386 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 -1.3549 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 -1.6037 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8979 -0.5607 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 0.7472 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 1.0284 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 -2.9428 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -3.4979 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4487 -2.9024 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -4.9539 0.7494 C 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 2 0 5 10 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 7 1 0 11 12 1 0 12 13 2 0 14 12 1 0 M END
7,942
-0.526105
-1.698666
-2.750137
-6.519848
-0.470757
6.049091
-18,721.474946
5,681
C[C@@H](CCl)O[C@@H](C)CCl
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 2.7773 -2.4491 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -2.3013 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2351 -1.6027 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -2.5593 -2.3073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -1.4637 0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -2.1289 0.7075 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9298 -2.7079 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6741 -1.1424 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 0.2905 0.8185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 2 1 1 1 3 2 1 0 4 3 1 0 5 6 1 0 6 8 1 0 6 7 1 6 9 8 1 0 M END
7,944
0.687577
-1.919341
1.916042
-7.262719
0.57416
7.836879
-33,510.347972
5,683
COC[C@H](C)OC(C)=O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.8130 0.1871 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.1179 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8377 1.1922 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 2.4509 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 3.5278 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -1.1388 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -2.2026 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -2.1657 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -3.4241 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 6 1 0 2 3 1 0 4 3 1 0 4 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 M END
7,946
0.431135
0.661575
2.722924
-7.107614
0.397286
7.5049
-12,559.077268
5,685
Cc1cc(C)cc(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8580 -0.0499 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -0.0203 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 1.1975 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 1.2401 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 0.0349 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -1.1844 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.2141 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -2.3891 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 2.5590 -0.0461 C 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 9 1 0 4 5 1 0 5 6 2 0 6 8 1 0 7 6 1 0 M END
7,948
1.014585
0.889258
0.008079
-5.798746
0.073471
5.872217
-10,506.344564
5,686
Cc1cc(C)cc(N)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8731 0.0180 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.0545 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 1.2735 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 1.3130 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 0.1122 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -1.1220 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -1.1360 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -2.3188 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 2.6328 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 4 9 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 M END
7,949
0.524842
-0.871831
1.132698
-5.276288
0.261229
5.537517
-9,965.833868
5,687
Clc1cc(Cl)cc(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6955 1.2200 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 1.1947 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -0.0007 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -1.1953 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.2188 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 0.0010 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 0.0021 -0.0047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -2.7140 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.7124 -0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 M END
7,950
-0.000202
-0.000017
0.000798
-7.249113
-1.053081
6.196032
-43,838.427207
5,690
Cc1cc(C)nc(C)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9524 -0.1145 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -0.0788 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 1.1296 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 1.1203 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -0.0205 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -1.1870 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -1.2550 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 -2.4442 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 2.4008 -0.0348 C 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 9 1 0 4 5 1 0 5 6 2 0 6 8 1 0 7 6 1 0 M END
7,953
-1.912279
-0.127085
0.004668
-6.459983
-0.31021
6.149773
-9,966.048575
5,691
Clc1nc(Cl)nc(Cl)n1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6357 1.1108 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 1.1894 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -0.0008 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -1.1902 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -1.1097 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 0.0010 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.6098 0.0048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.0020 -0.0045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 2.6121 0.0037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 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 3 1 0 M END
7,954
0.000239
-0.000018
0.00026
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-2.429977
6.277667
-45,147.75201
5,698
Brc1ccccc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.4266 -0.0781 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.1662 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 1.2521 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.0747 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -1.1774 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -1.2453 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.1784 -0.0602 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 4 1 0 M END
7,961
-1.987451
-0.108265
0.032208
-6.655905
-0.380959
6.274945
-76,342.356823
5,701
Clc1ccccc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.4067 -0.0764 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 1.1676 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 1.2520 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 0.0749 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -1.1765 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -1.2439 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 0.1712 -0.0444 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 4 1 0 M END
7,964
-1.928331
-0.105341
0.023754
-6.704885
-0.342863
6.362022
-18,826.060753
5,704
O=C1CCCCC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7281 1.2642 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 1.2733 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 0.0029 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -1.2665 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -2.1990 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -1.2815 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 0.0086 0.2339 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 2 0 6 4 1 0 6 7 1 0 M END
7,967
1.389857
2.424181
-1.27923
-6.378349
-0.326537
6.051812
-8,432.571272
5,706
Sc1ccccc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.3914 -0.0682 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 1.1756 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 1.2636 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 0.0975 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -1.1526 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -1.2298 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 0.1225 -0.0950 S 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 M END
7,969
-0.96826
0.838666
0.028306
-5.940245
-0.136057
5.804188
-17,154.985591
5,707
Cc1cccnc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 1.0045 0.1098 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.0909 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.2773 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 1.3403 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 0.1816 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -1.0642 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.1057 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 M END
7,970
-1.43887
-1.949252
0.028596
-6.770193
-0.565997
6.204196
-7,826.094299
5,708
Oc1cccnc1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.7446 1.1714 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 1.2801 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 0.1078 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -1.1223 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -1.2268 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.0971 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.0824 -0.0787 O 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 3 1 0 M END
7,971
1.046734
3.335693
-0.130197
-6.372906
-0.606814
5.766092
-8,802.872992
5,710
Brc1ccccn1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.6438 -1.2608 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.0874 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 1.1312 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 1.2326 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.1099 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.1729 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 0.2740 -0.0115 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 M END
7,973
-2.949725
-2.021799
-0.007615
-7.012374
-1.061244
5.95113
-76,778.76228
5,713
Cc1cnccn1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 0.9698 -0.0464 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -0.0851 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 1.0825 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 1.0205 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -0.1908 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -1.3647 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -1.2998 -0.0040 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 M END
7,976
-0.578779
0.075231
0.036339
-6.688558
-1.227233
5.461325
-8,262.427441
5,716
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 4.8656 -1.8883 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -2.1071 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 -3.2528 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.9913 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 -1.0440 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 0.1103 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 1.2513 1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 2.0954 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4280 3.2497 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8107 3.0602 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3073 4.2151 2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 4.0818 3.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 5.1426 4.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6118 4.8787 5.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2040 3.7174 6.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3803 3.9084 7.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9293 4.9917 7.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9390 2.6577 7.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3272 1.4778 7.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2217 2.8428 8.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 20 1 0 19 18 2 0 M END
7,979
-1.399476
-1.098743
-0.937448
-6.8355
-1.091177
5.744323
-27,157.972585
5,717
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 7.4688 3.8606 5.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9003 3.8807 4.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 4.9266 3.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 2.6689 3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 2.5582 2.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 1.6881 4.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 0.4678 4.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -0.4762 3.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4259 -0.9061 4.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 -1.7652 4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3980 -2.1459 5.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3249 -3.0155 4.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 -3.3734 5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1340 -4.4486 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8373 -5.6571 5.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5148 -6.7163 6.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 -7.9735 5.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4679 -8.4296 5.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3101 -9.1997 5.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -9.5134 6.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5083 -9.6023 4.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4150 -10.3786 5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6296 -9.1191 3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 4 6 1 0 5 4 2 0 7 6 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 15 14 1 0 15 16 1 0 17 16 1 0 18 17 1 0 18 19 1 0 19 20 2 0 21 22 2 0 21 19 1 0 23 21 1 0 M END
7,980
0.736287
0.636903
1.044352
-6.911692
-1.034033
5.877659
-31,343.91403
5,719
CCCCOC(=O)CCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 5.4908 1.3658 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 0.5714 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -0.5812 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 -1.3614 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -2.3861 -1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -3.5846 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 -3.8308 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -4.5697 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 -5.8069 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -5.5048 -0.6198 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 6 1 0 5 4 1 0 6 7 2 0 8 9 1 0 8 6 1 0 9 10 1 0 M END
7,983
-0.205382
0.985944
-1.151427
-7.262719
0.448988
7.711707
-12,652.285434
5,721
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 2.5875 1.1575 -6.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 1.1506 -5.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 2.0891 -6.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 2.0802 -5.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 2.9364 -5.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 4.4348 -5.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1826 5.1894 -6.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1850 5.5295 -5.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1996 5.2545 -4.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2720 6.2860 -6.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3310 6.8843 -5.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4402 7.6171 -6.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4984 8.2342 -5.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6672 8.9191 -5.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2727 10.1752 -6.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4728 10.8951 -7.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2035 10.0676 -8.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3897 9.8136 -8.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3569 9.6558 -9.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9338 8.8679 -10.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0014 7.3887 -10.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5765 6.5141 -11.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0814 6.6913 -11.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0474 5.8293 -10.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0617 6.1015 -9.2275 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 6 1 0 5 4 1 0 7 6 1 0 7 8 1 0 8 9 2 0 10 8 1 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 17 18 2 0 17 16 1 0 19 17 1 0 20 21 1 0 20 19 1 0 22 21 1 0 23 22 1 0 23 24 1 0 24 25 1 0 M END
7,985
-2.104237
-0.527955
-1.884498
-7.172921
0.394565
7.567486
-30,620.452114
5,722
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 6.6716 2.1736 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 0.7149 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -0.3312 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 -0.2202 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1395 0.7243 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9985 1.7182 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4175 1.9103 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 2.5498 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 3.2170 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5146 4.1350 -2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1267 3.4204 -3.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4005 4.3762 -5.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 3.7320 -6.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3336 2.5751 -6.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9044 2.9171 -7.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 4.0792 -8.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5973 5.2236 -8.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 3.6822 -9.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 4.7045 -10.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6908 5.3863 -10.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 6.3558 -11.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 7.5853 -11.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 17 2 0 16 15 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 22 1 0 21 20 1 0 M END
7,986
-0.267845
-1.709256
-2.551544
-7.151152
0.348306
7.499458
-27,411.099483
5,723
CCOCCOC(=O)CCCCC(=O)OCCOCC
RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 10.9086 -2.2183 6.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8807 -1.3572 6.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3135 -0.7887 4.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0370 -1.7274 3.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -0.9336 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -1.8465 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -2.3088 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 -1.9403 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -3.3851 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 -4.7887 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3538 -5.2251 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3760 -6.4899 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9400 -6.2327 3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -5.1542 4.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -7.3807 4.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 -7.2947 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3278 -7.4533 6.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8182 -7.5140 8.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8300 -7.6224 9.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1626 -7.6823 10.3701 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 7 8 2 0 9 10 1 0 9 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END
7,987
2.509842
-3.615065
-0.190862
-6.680395
0.106124
6.786519
-27,224.943023
5,726
CCCCC(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2337 0.4618 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.3684 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -0.0772 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.1712 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -0.6070 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -0.8608 3.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 -0.7019 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 7 1 0 5 6 2 0 M END
7,991
1.084302
1.141421
-3.86377
-7.357959
0.331979
7.689937
-9,442.750595
5,727
C=COCC(C)C
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8635 -1.2010 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.8257 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -0.3821 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 0.2703 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.2122 0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.6301 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 1.8815 2.1247 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 1 0 5 6 1 0 6 7 2 0 M END
7,992
0.499509
0.168345
-0.705407
-6.068139
1.254445
7.322584
-8,464.416762
5,728
CN(C)CCCN
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.7535 1.2743 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 0.1269 1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -0.1632 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 0.2942 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 0.2451 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -1.0688 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -1.0744 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 5 6 1 0 7 6 1 0 M END
7,993
-0.295722
0.169733
1.246239
-5.605545
2.231334
7.836879
-8,393.118062
5,730
CC(C)OCCO
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3004 1.1969 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -0.1466 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -0.9857 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.9436 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -0.5723 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -1.5245 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -1.4236 -0.5467 O 0 0 0 0 0 0 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 6 7 1 0 M END
7,996
2.325209
0.914554
0.19226
-6.998768
2.171469
9.170237
-9,474.64573
5,731
CCCOC(C)=O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6739 -0.1861 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -0.2129 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 0.9089 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 0.9418 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 0.1377 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -0.5868 2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5462 0.2789 0.8298 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 2 0 7 5 1 0 M END
7,997
-0.16307
1.000188
-1.41715
-7.281767
0.435382
7.717149
-9,442.923156
5,732
CCCOC(=O)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0599 0.6261 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.2286 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -0.6839 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -0.9849 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -1.9812 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.6763 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -2.1707 -1.4681 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 2 0 7 5 1 0 M END
7,998
-2.447256
2.072981
0.011295
-8.204233
-0.141499
8.062733
-20,879.216667
5,733
BrCCCBr
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3171 0.0987 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 0.1864 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 0.0403 1.4425 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 0.2486 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -1.2299 1.3714 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 3 2 1 0 4 5 1 0 M END
8,001
1.096365
1.628867
-1.048385
-7.548438
-0.519737
7.028701
-143,287.167017
5,735
CCCCC
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9349 0.1008 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 0.0924 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.1072 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.1276 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -0.3219 -2.7874 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 M END
8,003
0.031692
0.006302
0.044186
-8.457298
2.546986
11.004284
-5,381.64397
5,743
N#CCCO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9250 0.0422 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 0.1952 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.2224 -1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 0.0611 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.0774 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 2 1 0 5 4 3 0 M END
8,011
-3.108724
-1.420405
-0.004653
-7.95933
0.748313
8.707643
-6,728.594422
5,744
CCCCS
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4746 -0.4956 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -0.0007 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.8641 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 1.3541 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 2.3515 2.5811 S 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 M END
8,012
-1.140048
-0.384
-1.531917
-6.348416
0.791851
7.140267
-15,146.983755
5,746
CNCCN
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.3711 -0.2254 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -0.0842 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.0143 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.2116 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -0.0470 -1.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 M END
8,014
0.630927
0.209884
0.021985
-5.782419
2.122488
7.904907
-6,253.712435
5,749
NNCCO
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.7669 -0.0771 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -0.9538 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.7355 2.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -0.3674 0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 0.5157 -0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 2 1 0 2 3 1 0 5 4 1 0 M END
8,017
1.3251
0.252143
-1.2419
-5.73616
1.970104
7.706264
-7,229.775315