3333 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 44 17 17 8 8 8 8 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 18 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 18 20 14 23 17 24 14 17 12 13 27 9 10 11 26 12 14 13 17 18 19 15 16 28 29 30 31 32 33 20 21 34 22 22 35 36 25 37 38 39 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 11 26 3 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 44 0.4997 2.109 2.5465 -3.4023 1.6582 -2.915 -1.5056 -0.4877 0.273 -1.9143 0.2724 -0.2487 -2.3462 1.5591 0.4283 -3.7057 -2.7942 0.7658 0.4724 1.4662 1.1728 1.6696 3.8679 -4.2973 4.8561 -0.6042 -1.8625 -0.1735 0.5455 1.4224 -4.2338 -4.3364 -3.6074 0.0993 1.3316 2.2132 4.0967 3.9276 -3.7549 -5.1115 -4.7215 5.879 4.6273 4.7954 -2.0723 -4.3137 1.3336 -0.5967 2.0032 -1.7309 2.5531 0.273 1.6 0.3593 -0.8085 2.6577 1.4596 1.678 3.988 1.626 -0.7906 -1.9224 -0.6648 -2.902 -1.6443 -2.7629 1.3608 -1.6391 0.9557 0.0936 3.3621 4.7858 4.2024 4.0303 2.466 0.7391 1.8293 0.194 -1.536 -3.5162 2.373 0.661 -2.5836 -1.7391 -1.3676 0.9641 -0.0476 1.6357 2.1072 0.4607 0.1888 1.3492 2.219 -0.6092 -0.8986 0.4401 0.3385 -0.1115 -0.2728 -0.3238 -0.768 1.0503 -0.5147 -1.3914 0.1541 0.3995 -1.6426 -0.3046 -2.3465 -1.6776 0.7379 1.7508 -0.3349 1.5136 -1.3949 -0.0664 -1.5824 -0.0607 -0.9276 -1.2828 -2.4632 -2.1932 -3.4154 -2.2424 1.0895 1.5792 1.8564 1.0268 2.7212 0.0517 -0.7094 -1.1911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D0500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.3098 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17331679046816564720 11578080 2 17098886145768540022 11640471 11 16171744775506167668 12035758 1 18123203547773796810 12035759 4 17627469978215685014 12293681 25 18260258647608781367 13140716 1 17905900519336086611 13149001 5 17762046645180588013 14223421 5 18265333915244995318 16945 1 17973145503470854601 19591789 44 18339916138625905642 20028762 73 17839469130345399959 20600515 1 16752650913571726776 20739085 24 17899997207337423777 20905425 154 18268703918631957764 22182313 1 18408891707282324765 23419403 2 17551566297105283202 23559900 14 17977653213377048642 2748010 2 18410010992802283989 465052 167 17826240871728148955 5265222 85 18340473570427450240 57527452 28 14537465464499802764 5845 1 15909659832143255395 59755656 215 18411980299816476751 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 489.77 5.9 4.75 1.87 1.13 0 -0.04 -0.44 -0.43 -2.45 -0.35 -0.07 -0.76 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1017.909 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 282.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 27 26 25 32 21 31 9 18 11 22 30 12 19 10 28 15 16 23 14 7 24 20 13 17 3 8 4 6 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.12 11 -0.14 12 -0.04 13 -0.04 14 0.71 15 0.14 16 0.14 17 0.71 18 0.18 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 0.28 24 0.28 27 0.4 3 -0.43 34 0.15 35 0.15 36 0.15 4 -0.43 5 -0.57 6 -0.57 7 -0.6 8 0.42 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 11 18 19 20 21 22 rings 6 7 8 9 10 12 13 rings 25 1 0 1 0 0 0 0 1 3