56642861 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 16 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 20 20 21 22 22 23 23 24 9 18 19 20 24 8 14 6 19 37 21 8 9 10 12 13 11 25 15 16 15 26 14 27 17 28 29 30 31 32 33 34 19 35 36 21 22 38 23 39 24 40 41 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 6 -1 5 21 20 38 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 2.4459 -0.0639 -4.9413 1.7892 -1.1649 -2.093 2.4423 2.2154 2.2112 2.8875 3.1093 2.4451 1.772 1.578 2.8876 3.5819 1.1044 0.7758 -0.1773 -4.0627 -2.972 -4.3892 -5.5426 -5.8385 3.0672 2.2785 1.5938 3.0525 4.0716 4.3146 2.7364 0.1283 0.9987 1.819 0.7638 0.4799 -1.2265 -2.9536 -3.8658 -6.0898 -6.6123 -2.2867 -1.0647 0.1768 0.2527 -1.7161 -0.7385 0.1589 0.8676 -1.2233 0.8329 2.2067 2.2408 -1.8598 -1.0827 2.9112 2.9195 -1.7225 -2.9532 -1.8089 0.2524 -0.737 1.2946 1.898 1.1816 0.3112 2.8153 -2.9298 3.9844 3.8661 2.3149 3.1326 -2.1932 -0.9832 -2.4815 -3.6011 -3.5634 -2.3484 -1.475 1.5876 2.7485 1.2557 1.3363 2.7773 -1.0787 -2.4149 0.8424 0.9555 -0.0972 -1.2955 -0.0943 1.0527 1.022 -1.2977 -1.2462 -2.3702 -0.1548 2.2432 -3.6323 1.5585 1.8045 -0.0446 0.0066 0.7917 0.2361 -0.9004 1.9889 -2.2071 -1.2887 -0.201 1.9907 2.7885 2.9048 -3.4769 -4.4331 -3.9661 2.4407 0.7009 0.0503 -0.8168 1.6908 0.6161 -1.6505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D2D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.634 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 15769221505524197541 11582403 64 17986378108936829106 11725454 13 17985826175585104104 12633257 1 17387112355739092524 13383661 66 13456667928112901649 13761468 95 16900782050330651112 13965767 371 16660924499326362030 14468879 13 18200602526434267559 14848160 33 13398057631875721639 17980427 26 18265028371836365570 19752476 56 18342179942678206065 21304303 282 17197666584273266238 21857420 4 16413496798055956009 21860390 5 18413105039707544788 238 59 17488484007873259612 474 4 18113616794253670875 513532 50 18412826858759857735 57359948 33 16342848825580907225 58260988 393 18051681441832637695 5895379 119 17630611102669148049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 9.73 3.51 2.88 21.83 1.03 1.31 8.01 0.51 -3.66 -1.1 -2.23 -1.63 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.892 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 29 143 136 122 30 137 95 144 127 182 189 88 190 211 157 102 103 66 76 18 93 176 206 130 156 106 131 164 209 202 52 214 11 41 168 194 147 150 98 152 161 173 125 90 135 37 69 89 55 210 201 87 172 196 101 77 109 174 119 114 139 110 96 111 84 27 120 79 155 112 191 53 19 108 26 154 62 97 162 185 208 5 68 138 58 59 34 200 151 192 199 179 7 115 15 113 212 63 1 116 153 105 86 22 163 186 177 140 2 169 92 160 134 175 80 204 180 198 104 56 118 14 6 171 16 178 133 44 64 149 10 170 167 158 124 183 129 23 197 126 99 146 25 38 50 166 28 51 45 100 123 35 128 73 20 71 193 91 195 213 39 24 205 17 32 159 60 61 188 187 141 70 46 54 47 36 81 85 42 184 33 9 148 67 12 121 8 31 132 181 49 83 13 74 40 207 43 75 203 145 107 65 142 4 48 21 165 72 117 82 78 57 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.33 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 0.14 17 0.14 18 0.29 19 0.57 2 -0.57 20 0.05 21 0.47 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.28 37 0.37 38 0.06 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.37 6 -0.51 8 0.31 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 20 22 23 24 rings 6 4 7 8 9 13 14 rings 6 7 8 10 11 12 15 rings 24 0 0 0 1 1 0 0 1 2