22169980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 9 10 16 24 6 7 8 8 14 12 14 9 25 26 10 27 28 11 29 30 31 32 12 13 15 16 33 17 18 34 18 19 20 35 21 36 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -2.3823 -4.4102 -1.1178 0.9627 1.104 -1.4941 -0.9555 -0.3781 -2.6769 -2.1667 -1.0463 -0.2378 -2.4482 1.6312 -0.8706 -3.0542 3.0683 -2.2642 3.822 3.7073 5.2144 5.0998 5.8533 -4.9601 -1.7618 -0.6343 -0.046 -0.8482 -2.8855 -3.5843 -3.0709 -1.9985 -3.0843 -0.2737 -2.6625 3.3542 3.1492 5.8013 5.5979 6.9374 -6.0499 -4.6847 -4.6975 4.3315 -2.0398 1.827 0.7628 -1.6421 2.3844 2.8112 0.6402 3.3319 3.7364 -0.5804 -1.7285 -0.6828 -0.4014 -2.9687 -1.9348 -0.317 -3.0788 -1.3349 0.7828 -1.2532 0.8644 -0.1536 -3.3564 1.5921 2.9289 3.3947 2.3123 3.8378 2.7912 3.1974 4.5414 0.1988 -3.8788 -4.0875 -2.2 1.5878 -2.0445 1.7195 -0.09 -3.2515 -3.8824 -3.9262 -0.1899 0.0908 -0.0249 -0.0139 0.0434 -1.3314 1.0507 -0.002 -1.1654 1.0893 0.0322 0.0544 0.0443 0.0098 0.0886 0.0788 -0.0018 0.1009 -0.5865 0.5709 -0.5982 0.5591 -0.0255 0.1264 -2.04 -1.7405 0.8627 2.0208 -2.1134 -0.8707 1.3973 1.8116 0.0319 0.1063 0.128 -1.0503 1.0429 -1.0552 1.0068 -0.0346 0.1314 1.0468 -0.7714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0152497C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268691872024354626 10411042 1 18266461095274112363 10688039 33 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18334588948580118930 9709674 26 18272374131791169398 9777508 108 18340765927522103129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 9.87 5.11 0.9 12.46 3.85 -0.08 -5.01 -0.12 -8.89 0.11 -0.18 0.7 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.56 10 0.28 12 0.31 13 -0.15 14 0.62 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 0.37 7 0.37 8 0.41 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 3 3 4 8 cation 3 4 5 14 cation 6 1 3 6 7 9 10 rings 6 11 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 4 5 8 11 12 14 rings 24 0 0 0 0 0 0 0 1 1