44626619 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 10 13 14 16 4 5 6 7 5 8 9 10 24 25 26 27 28 29 30 31 32 33 34 35 36 11 12 13 14 15 37 17 19 38 18 39 40 20 41 21 42 43 20 44 45 22 46 47 23 48 49 50 51 52 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 44 45 46 47 48 49 50 51 52 2.5105 -1.4916 2.5918 3.7994 2.8212 1.489 2.7678 3.8393 5.1427 1.9264 0.5 -0.4956 -0.1433 -1.7359 -0.4604 -2.5433 -2.9478 -2.8003 -1.6646 -2.888 -3.1841 -3.3454 -3.688 3.1512 1.7572 0.5644 1.244 3.2226 1.7986 3.3858 4.5548 2.8944 4.1835 5.8939 5.174 5.4599 0.2397 0.4832 -3.4528 -2.1782 -3.9069 -1.8944 -3.5924 -1.6436 -3.8112 -2.4115 -4.1176 -4.1359 -2.4176 -3.8018 -2.8981 -4.6264 -2.1084 -0.1671 1.4014 0.5377 0.1985 1.366 2.7425 -0.3613 1.0691 -1.0194 -0.9107 -1.7128 0.0307 -1.2254 -2.8101 0.6641 -1.7826 2.019 -3.3778 -2.8703 1.8943 3.2699 3.1526 0.3618 2.0028 1.7783 0.3864 3.4429 3.1563 2.7228 -1.1756 -0.8326 0.2007 0.2714 1.4901 1.8457 0.822 -3.2178 0.0584 0.8002 -1.3955 2.6324 2.5426 -4.2237 -3.3259 1.3469 1.3267 3.8313 3.844 4.147 2.6263 2.6074 0.3713 1.3177 -0.1741 -0.3928 0.6933 -1.1803 0.457 -1.5835 -0.0145 0.5634 0.679 0.0543 1.4492 0.4716 -0.8289 2.0081 0.0481 1.3389 -1.2608 -0.8277 -0.1388 -0.787 -2.2636 1.7157 -2.032 -0.7606 -1.5944 -0.2517 0.7583 1.3603 -1.4191 -1.8627 -2.4596 -0.0375 0.9953 -0.7187 2.0803 -1.1796 2.0543 3.0327 0.3737 1.422 1.8867 -1.9428 -1.1768 -0.6893 -0.2307 -0.2758 -0.6798 -2.7064 -2.8092 -2.4063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02A8F2BB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.3388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18046079416803115005 11045515 52 17906165505885965935 11221954 11 17608938586378160349 11578080 2 18198314386939572024 11582403 64 17606389957284727721 11725454 13 17461436928437451549 12173636 292 17845388682010697297 12788726 201 18189599687890101883 13583140 156 17824274695956416963 14251751 93 18412554214209390627 14790565 3 17987820599889687571 16752209 62 18131630114484385499 17980427 26 17024300834411892114 20567600 299 17691674598300206465 21285901 2 17916309518565055391 21524375 3 18337406966996621195 21864079 5 17604730974284649260 22907989 373 18201154451159141421 23419403 2 15031412666321870163 23557571 272 17987237913744161666 23559900 14 17558837419402649736 238 59 17976807706352502653 26353 1 17622986299105627431 3060560 45 17835225758532834735 352729 6 17986392196424863611 7164475 11 18057049218759539702 7832392 63 18341344322673377122 81228 2 17984148333420422275 9709674 26 17701278029731873326 9862522 239 18261114036888864877 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.48 7.86 4.25 1.67 5.47 0.1 -0.17 4.74 -1.85 -5 -2.12 -1.24 0.72 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.826 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.9 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 3 144 77 68 5 92 135 73 35 97 118 37 145 137 20 112 88 124 134 82 8 125 136 148 71 52 108 41 133 132 87 140 147 14 113 13 70 86 141 122 139 32 25 138 24 51 116 90 121 85 21 16 146 44 65 142 111 58 23 7 63 53 26 81 29 74 59 123 130 127 66 69 89 47 6 80 109 27 93 43 30 11 64 117 55 40 42 83 128 110 75 107 61 129 9 126 84 18 19 99 1 4 54 38 33 12 103 57 46 114 17 115 36 104 119 101 28 106 15 95 48 78 105 72 79 10 50 67 91 102 60 49 31 22 45 131 94 143 100 96 76 98 2 39 120 34 56 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.66 11 -0.09 13 -0.3 14 -0.15 15 -0.15 16 0.26 17 -0.15 19 -0.15 2 0.05 20 -0.15 24 0.1 3 -0.19 37 0.15 38 0.15 4 -0.19 41 0.15 44 0.15 45 0.15 5 -0.1 6 0.09 7 0.09 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 23 hydrophobe 3 3 6 7 hydrophobe 3 4 8 9 hydrophobe 5 2 11 12 13 14 rings 6 12 14 15 17 19 20 rings 23 0 0 0 0 0 0 0 1 2