53383166 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 37 37 37 38 38 39 39 40 13 15 31 37 33 38 25 40 10 12 15 13 22 44 16 18 19 24 11 13 41 14 17 16 20 19 21 18 23 24 42 25 27 26 43 30 45 29 32 28 46 47 36 28 48 34 49 50 31 51 34 52 33 35 53 35 54 55 39 58 38 56 57 59 60 40 61 62 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 6 11 13 41 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -0.8955 2.1991 -7.0022 -7.376 4.3722 1.1759 -2.2553 3.1725 1.4757 0.1409 0.6386 1.1534 -1.0487 1.7425 2.1489 2.1474 -0.0396 3.215 2.132 0.1681 2.4504 -3.5629 2.1431 0.4156 4.3425 0.1739 3.2285 1.1608 -4.6687 3.5434 -5.9566 -3.7442 -6.1378 3.9326 -5.0316 5.4255 -8.2339 -8.3997 6.1681 5.4861 -0.1678 -0.8987 -0.6415 -2.2158 2.1646 2.9138 -0.0743 -0.5967 3.5533 1.1673 -4.5325 4.0817 -2.9384 4.7827 -5.165 -8.2401 -9.0463 5.657 -8.3513 -9.3652 7.0856 5.653 -0.5446 0.4616 0.5342 -0.6614 -0.2439 -0.6531 0.2534 -2.6163 4.32 0.3587 1.7499 -1.832 -0.0245 2.3162 -0.4694 -2.7935 2.467 -1.541 3.6216 -2.0688 1.6161 0.0376 -3.9748 3.7372 -1.3714 -3.2483 4.1837 -4.2027 0.3727 2.2025 0.1661 -0.5054 -0.403 3.4879 -0.725 -2.1716 0.6043 -0.6227 -1.4921 -0.3251 0.4108 2.1138 -1.3771 0.6685 0.6331 -4.7261 4.3458 -3.422 5.1895 -5.1214 0.8041 1.6633 -0.7808 3.9541 -1.1553 1.5274 0.6623 -3.1261 -1.5478 -0.5949 -1.8127 0.5077 1.3808 1.3523 -0.955 1.6414 2.3529 -0.422 -0.3585 -0.07 0.3779 -0.6016 -0.282 -1.2164 0.279 -0.934 0.5572 -1.004 0.6929 0.6496 -0.5679 -2.1886 -1.9256 0.1376 -1.7596 0.9831 1.5949 -2.9355 -1.2158 -2.7204 -0.6442 -2.5572 -0.1493 1.4099 1.1137 -2.2017 1.9003 1.8762 -0.2318 0.6434 2.8713 3.1268 -1.6507 1.2473 -2.392 -1.2866 -2.2798 -1.6021 1.7363 -3.6811 -0.9557 -3.2991 -1.6332 -3.3308 2.0754 -2.6912 2.8892 0.3609 -0.9629 1.4253 0.0558 1.158 3.3432 3.7942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.7691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17774994688443304826 10305334 12 17411314913750164192 10369192 42 13110665186130860896 11297750 10 17696475087969337158 11578080 2 16733846305240383068 11607047 403 15267340730239082248 12608794 3 18262218006830228015 131258 43 18121802547155233990 13636023 51 17676493903443024605 13782708 43 17822021921754919667 140371 6 18340495456303988339 14400156 350 18411136956812532693 14675020 138 17918275376345390881 14918310 93 18260270755058188588 15324884 4 17980749442721425358 15840311 113 17203323386703551055 18365409 1 17345454054970408135 18393751 57 18199726134474554466 19315092 285 15504037989072222512 1979834 28 18202283571880375978 21927370 108 17969486123395700074 25019877 29 17632278066009288686 3411729 13 17968664946374954908 46194498 28 18336270059589772069 513532 50 16200160880131238492 57527306 92 18187372030635765654 7399639 24 17913473663550084810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.91 16.24 5.18 2.94 41.76 2.19 -0.08 -2.62 -10.33 -8.58 4.09 -4.73 -1.81 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1760.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 24 50 28 57 62 23 52 59 39 33 63 3 61 35 58 44 54 14 46 47 16 56 34 45 19 18 49 43 38 55 31 10 22 7 15 26 12 60 37 21 48 4 53 8 29 40 25 41 2 42 9 17 13 30 51 27 32 6 11 20 5 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.57 10 0.5 11 -0.14 12 0.12 13 0.57 15 0.63 16 0.18 17 -0.15 18 0.53 19 0.31 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.16 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 39 -0.15 4 -0.36 40 -0.01 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 6 -0.48 61 0.15 62 0.15 7 -0.55 8 -0.63 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 5 25 36 39 40 rings 6 12 16 20 23 26 28 rings 6 14 19 21 27 30 34 rings 6 22 29 31 32 33 35 rings 6 3 4 31 33 37 38 rings 6 6 8 12 15 16 18 rings 6 9 11 14 17 19 24 rings 40 1 0 1 0 0 0 0 1 7