155774 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 8 8 8 8 8 7 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 11 12 17 44 18 19 13 24 49 9 10 13 13 15 40 14 16 41 11 25 26 12 27 28 29 30 31 32 15 33 34 35 36 17 37 38 18 39 42 43 20 21 22 45 23 46 24 47 24 48 1 1 1 1 1 1 2 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 1 1 2 1 2 1 1 1 17 2 16 18 39 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 -4.4501 5.3352 2.8397 -1.4524 -2.2343 -2.2637 -0.4051 2.4132 -3.3188 -2.1563 -4.6337 -3.5275 -1.3804 1.8253 0.5816 3.5995 4.2047 3.229 1.5812 0.9948 0.8853 -0.2873 -0.3968 -0.9831 -2.9789 -3.4496 -1.4841 -1.7442 -5.0302 -5.3809 -3.4519 -3.9245 2.5442 1.5543 0.8267 0.148 3.3593 4.3636 4.5694 -0.332 2.6544 2.3786 3.7346 5.0119 1.5129 1.3368 -0.7373 -0.929 -2.568 0.2965 0.2156 1.4213 -2.7735 3.5878 -1.2338 -2.6059 -2.0218 -0.784 -0.4478 -0.5944 -0.2492 -2.2425 -3.0213 -3.6233 -1.4291 -0.3329 0.7996 1.9589 2.455 2.0103 3.0026 2.5578 3.0541 0.1726 -1.4837 -0.8833 0.5192 -1.5491 -0.1545 0.4502 -1.1946 -3.8238 -2.5608 -4.1147 -4.3779 -1.0114 -2.1972 -0.7668 -2.1594 -2.4452 0.3912 1.5548 0.6434 2.4623 1.6237 3.3926 2.5905 3.5365 0.8716 -0.0041 -0.2289 -1.5926 -0.4007 -0.0591 0.4418 0.4017 -0.97 1.1782 -0.2302 1.8152 -0.4793 -0.481 0.1562 -0.2004 0.6796 0.992 -0.2715 0.8929 -1.4793 0.8493 -1.5228 -0.3585 -1.3845 -1.8007 1.9151 0.8812 0.1353 -0.8979 2.6539 2.2039 -0.684 -1.4389 1.1045 -0.509 -1.1869 -0.3778 1.6175 1.3444 1.2972 1.5515 1.6054 -0.8155 1.8473 -2.389 1.7582 -2.4697 -1.3129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002607E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18335416829380863032 10708813 3 18198901603020092239 11513181 2 17915456095456775599 12422481 6 17977692839267665929 12539773 59 17632291307023910807 12553582 1 18337676429002935204 12788726 201 18410009923413676976 13075007 39 17896624931943865499 13122387 1 16104730615271482070 13140716 1 18264770046411321810 13402501 40 18335979770575323758 14178342 30 17474944810425086488 14251757 17 17825928365797406157 14765038 42 18199766888902150792 14840074 17 18335433399665364728 15420108 30 17987806198848512419 17093844 170 18336818728328728872 17357779 13 18335413543609490708 19930381 70 18337666516403051871 20621476 7 18410577266585768610 21796203 349 18046662059550990608 22113638 7 18267862963645114710 25265897 201 17201386145672714742 3014063 31 18338792308450084279 3027735 51 18338793408172896945 3052486 1 18190469255790659374 474 4 18411418440279048123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.62 7.7 4.97 1.35 1.15 0.2 -0.01 -1.78 1.62 0.12 -1.01 -0.74 0.3 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 115 41 99 145 87 52 100 30 84 78 136 97 77 32 68 42 102 75 47 120 117 144 63 82 27 83 35 74 51 9 104 140 61 91 8 113 146 62 88 124 94 67 114 79 34 98 54 143 21 18 19 126 48 147 119 37 7 66 131 112 39 95 64 10 33 133 73 107 43 38 138 108 80 26 85 22 50 105 122 25 121 53 44 58 89 5 59 70 36 14 65 129 118 55 17 93 130 71 72 127 90 56 13 128 16 139 96 142 110 28 46 125 76 49 134 23 135 2 40 92 103 137 20 132 45 60 3 6 57 106 11 24 101 109 111 123 86 12 31 116 4 81 69 15 141 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.69 14 0.27 15 0.3 16 0.27 17 0.28 18 0.28 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.36 4 -0.57 40 0.37 41 0.36 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 6 -0.66 7 -0.73 8 -0.9 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 cation 1 8 donor 6 1 6 9 10 11 12 rings 6 19 20 21 22 23 24 rings 24 1 0 1 0 0 0 0 1 4