6020846 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 8 8 8 8 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 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 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 10 21 12 19 29 18 8 12 34 14 18 39 8 9 30 31 32 33 10 11 13 15 35 14 16 36 17 16 37 38 19 40 20 22 23 24 41 42 43 25 44 26 45 27 46 29 49 28 47 28 48 50 51 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 14 6 12 17 40 19 2 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 -0.5386 1.8807 4.2331 -0.9267 1.5213 0.1841 0.8524 1.6834 -0.6302 -1.2539 -1.3781 1.6355 -2.6255 1.4479 -2.7496 -3.3732 2.5474 -0.9303 3.862 -2.2229 -1.2566 4.9089 -3.2691 -2.3903 5.9929 -4.4824 -3.6038 -4.6498 5.5313 1.0575 1.1737 2.7473 1.4243 1.3923 -0.9042 -3.1774 -3.3317 -4.441 0.1008 2.4396 -1.6863 -2.0048 -0.5325 4.9012 -3.1567 -1.6158 -5.2969 -3.7376 6.9863 -5.5952 5.977 1.827 -0.0896 -0.6011 -0.2395 1.0502 -1.8776 3.4214 2.3802 3.148 2.3635 3.6897 -0.0886 2.1206 -1.3655 3.4468 2.6624 -1.924 -1.2792 -1.3755 -1.9706 1.0381 -1.5301 -1.8365 -2.7534 -0.8039 -2.4853 -3.402 -3.2679 -0.2575 4.4139 3.48 2.6289 2.371 0.9526 4.3005 1.5201 3.8674 2.4726 -2.758 -2.8273 0.1436 1.6316 0.6916 -2.0937 -1.2339 -2.8571 -2.3813 -4.0049 -0.6926 -3.7715 0.3669 -2.0385 2.0823 0.7428 1.2265 0.0987 0.0056 -0.1056 0.64 -0.0402 -1.0104 1.0053 0.8778 -0.9348 0.1137 1.0805 0.1106 -0.4249 0.5719 -0.3102 0.3276 -2.985 -1.1889 1.2405 -0.8149 -0.6407 1.0112 -1.0442 -0.1311 0.5342 0.3157 -1.1534 0.5615 1.7049 -0.9046 1.7691 -1.6495 1.8952 0.1712 -0.4936 -1.0214 -2.5215 -3.5212 -3.7297 -2.1116 2.1379 -1.5689 1.722 -1.9376 -1.0505 -0.3106 1.2946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BDEEE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.0695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18410293593240261321 11014199 57 18196658620769614739 11578080 2 17845923104807091744 12156800 1 18051730730597018255 12160290 23 18119220931895562307 12788726 201 18192172544872069262 14713325 29 18340208479638098038 15420108 30 16540712938957669600 17357779 13 18263349425495264959 17492 54 17897431818954996341 1813 80 18339361988670629530 19319366 153 17532939281492363699 20600515 1 17170382172679703345 20775530 9 18260543480806370665 21641784 216 18041576809824289334 21927370 108 17749682851980521002 22182313 1 18269534170433861184 23559900 14 18051408767133393571 244849 19 17488723628720745194 3380486 145 18266199256792265106 35225 105 17971455326813712775 4144715 1 17900545876888914659 469060 322 17022914410426008063 56638632 10 16912540150863912848 70251023 43 18337109089271463835 7237137 82 18334303058883378430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 9.6 5.44 1.65 11.32 2.93 -0.85 -8.64 0.05 -7.03 -0.01 -0.56 0.45 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1215.2 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 171 26 47 112 115 146 99 9 13 166 91 118 98 169 82 45 125 34 136 179 77 148 144 181 93 161 152 70 111 64 87 90 168 126 89 129 149 32 150 37 142 43 97 73 59 92 122 31 7 117 22 52 147 162 44 38 104 66 75 155 95 2 3 100 25 78 60 157 85 5 35 76 173 160 143 83 84 88 36 63 119 127 114 128 151 69 18 74 8 110 61 107 58 102 67 27 86 165 124 133 178 132 51 10 40 29 103 153 158 72 138 176 167 108 180 11 65 141 16 49 134 106 137 54 101 4 57 120 145 53 130 135 177 55 68 39 109 121 96 159 163 154 46 24 41 140 17 50 80 48 33 28 139 116 172 19 42 105 156 56 23 170 12 131 62 81 113 174 20 94 15 164 6 30 14 79 21 71 123 175 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.08 11 -0.15 12 0.62 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.11 18 0.54 19 0.09 2 -0.57 20 0.09 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 19 22 25 29 rings 6 20 23 24 26 27 28 rings 6 9 10 11 13 15 16 rings 29 0 0 0 1 1 0 0 1 4