24793491 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 63 64 65 66 67 68 69 70 71 72 73 74 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 10 14 48 12 13 49 17 23 61 5 6 7 32 8 33 34 9 35 36 10 37 38 11 39 40 11 41 42 12 43 44 45 46 47 16 17 50 15 51 52 18 53 54 19 55 56 57 58 20 59 60 21 22 24 25 26 62 27 63 64 65 66 29 67 30 68 28 69 28 70 71 31 72 31 73 74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 10 1 12 7 43 2 1 13 2 17 16 50 2 1 2 5 10 1 2 3 4 5 6 7 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1.9342 1.7029 3.6418 3.1608 1.2448 0.8041 3.6071 4.0822 5.2999 5.5642 -0.1261 5.7226 4.455 -2.0886 -1.1918 0.334 -2.4891 -1.9752 -1.4214 -0.1981 1.1529 -0.0281 -3.2138 -3.1203 -4.4771 -3.863 -0.6534 -1.8025 -4.1912 -1.201 -1.002 -6.5829 -5.9804 -6.5668 1.1689 -1.657 1.0066 1.2048 2.2141 1.8895 -0.9268 0.8459 1.0516 1.421 -0.9758 0.7008 -0.8199 1.2799 1.3725 -1.5095 0.5868 0.8818 -0.9253 1.5759 0.1427 0.1885 0.373 -0.2363 0.2663 -0.5131 -0.3407 -0.3696 0.7816 -1.5593 -0.8182 -1.2023 0.5959 0.6854 -1.6554 -0.5329 -1.0696 0.7286 -0.1043 0.9061 -1.0574 -1.2529 2.3542 1.1711 2.4571 1.2268 -2.5832 -1.402 0.8163 0.9814 -0.1865 -1.3953 -1.1601 1.2927 2.653 2.0263 2.1831 -0.6608 0.3936 -0.8616 0.1319 1.4249 0.495 -1.1953 1.0699 0.5306 -1.5647 -0.2624 -1.7211 1.7366 -2.4396 -0.0478 -0.5647 -1.7587 -1.957 1.2518 1.5594 -2.6033 -0.6073 -1.7176 1.4807 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A519300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.1854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18268711787265693186 10454371 7 18409455769727734612 10940486 97 18196092368059903623 12788726 201 18334568023594353346 13383668 90 17203608190369568245 13761468 95 18042111094791528013 13911987 19 18336533946622826735 13947920 24 18114733837843497621 14068700 675 18335420214047428484 14251757 5 18408882962122417287 14674994 50 17203040914925416670 14930077 153 17895196636069242236 15183329 4 17385712630556381274 15276724 80 18410856542708281996 15297060 5 18343022143205714641 15328829 1 17531510007198127346 15439362 3 17330269472973124164 19311894 1 18266734864910838635 19958102 18 18341336587458830878 23559900 14 18271521022194253816 504579 68 18041012748033624126 563151 74 14635148971918609232 6371009 1 18114185233619038180 7226269 152 18334574637812398547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.02 17.96 6.54 1.47 49.24 2.64 0.09 -1.59 3.34 -9.25 1.6 -0.78 -0.39 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 23 18 49 58 107 99 113 110 133 116 55 56 81 96 130 78 83 77 129 15 20 79 98 10 75 24 57 70 38 91 93 124 127 29 34 135 101 60 108 103 26 109 40 123 88 132 62 122 35 89 119 27 5 84 52 65 9 95 117 3 42 41 64 28 31 111 51 112 53 126 85 106 120 104 118 30 17 8 67 72 131 94 80 39 73 76 45 13 115 54 32 82 16 100 48 97 114 14 33 92 128 50 102 4 37 12 90 47 7 11 46 105 86 36 25 121 1 68 22 134 87 69 59 44 125 63 66 21 74 43 6 19 71 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.9 10 0.27 12 0.27 13 0.27 14 0.27 16 0.14 17 0.27 18 0.14 19 -0.14 2 -0.9 20 -0.14 21 -0.15 22 -0.15 23 0.27 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 48 0.36 49 0.36 61 0.36 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 19 21 22 26 27 28 rings 6 20 24 25 29 30 31 rings 6 4 5 6 8 9 11 rings 31 2 2 0 0 0 0 0 1 1