3178679 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 9 8 8 8 8 7 7 7 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 15 20 26 29 27 29 12 16 20 13 15 42 9 10 23 30 11 30 14 15 37 17 18 19 22 38 39 21 40 41 43 44 45 46 47 48 49 50 51 23 24 25 52 53 54 55 56 26 57 28 58 27 28 59 60 61 31 32 33 34 62 35 63 36 64 36 65 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 6 14 15 37 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8.9007 -4.7298 0.1194 -0.3403 -2.3989 -1.7962 -3.0679 1.7496 2.6738 2.142 3.4513 -2.4839 -3.8847 -3.0999 -3.5661 -2.6074 -3.0149 -5.0026 -4.4925 -0.4339 -2.5882 -3.8547 0.344 -1.379 -3.7894 -1.4119 -2.5874 -3.795 -0.973 3.7372 5.0667 5.3048 6.1284 6.5991 7.4225 7.6579 -1.8106 -2.3141 -3.8302 -3.6278 -2.1902 -2.09 -2.5572 -3.6016 -2.1996 -5.7093 -4.5921 -5.5854 -3.7161 -5.0094 -5.2292 -3.206 -4.1988 -4.7365 -0.079 0.3342 -0.4266 -4.7276 -4.7189 -0.5283 -0.7783 4.5043 5.9767 6.7833 8.2474 -0.7916 1.4613 0.1289 -4.6294 -5.8817 0.3545 3.081 1.5454 0.6717 2.5855 2.4052 0.8406 4.1624 -0.2969 1.8052 -0.4189 5.4113 4.4523 3.7572 0.5601 -1.8905 0.2047 1.3687 -2.5047 -2.6083 -3.8547 -4.5699 -3.9745 -5.9124 1.2544 0.7276 -0.4559 1.396 -0.9687 0.8833 -0.2991 1.3916 -0.9903 -0.8694 -0.035 -0.2973 3.2698 5.717 6.256 5.224 3.6237 4.6612 5.3283 3.4236 4.6066 2.9527 0.8175 -0.6457 0.7957 2.3721 0.8603 -1.9976 -2.1157 -4.5414 -6.6263 -6.2571 -1.0044 2.3194 -1.8892 1.4041 -0.3164 -0.2903 1.5288 -0.0739 -0.0436 0.2087 -0.2638 -0.1423 -0.5244 0.584 0.7078 -0.9598 0.2359 -1.7776 -0.4876 1.1547 0.4196 -0.771 1.5838 0.5135 0.8375 -3.001 -0.5097 0.5316 0.858 0.248 0.2653 0.5671 -0.2568 0.0352 -0.0553 -0.7571 0.558 -0.8451 0.4698 -0.2316 -1.6213 -2.0996 -1.2023 1.2145 2.1627 -0.4605 -0.5285 0.7971 1.1282 -0.8781 -1.766 -0.463 2.2826 2.0459 1.5034 -3.6355 -3.5993 -2.7394 -0.6091 -1.4794 0.5081 1.0998 0.5793 0.446 -1.2788 -1.2473 1.1117 -1.3912 0.9471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003080B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17691129232010914456 10940486 97 18260840318955751652 11377469 6 17386570313522528529 11763715 3 17685517715483937461 11796584 16 18410013213822712896 12643181 29 18335696131963925838 12988421 55 18127432067837164729 13690498 29 18188492509719120542 13761468 95 17750222634780303525 14790565 3 18049722923390877969 14955137 171 17683821178370919715 15183329 4 17822570522011770136 15230672 131 18263645070482078266 15361156 5 17971768906781782962 15400415 2 18266460893643017876 15439362 3 17832705673946298409 15927050 60 18196372525029962191 17980427 26 17835230156927740069 20505436 4 17915171309857247469 21756936 100 18337392630707893617 21987440 362 17899137105022177644 23559900 14 18339071713875674184 255183 313 18197523838447972769 3383291 50 18410573989931955785 397830 11 18127119996103975440 4017518 198 18336827476892216343 404807 14 18050572047511403059 4073 2 18411136944707981696 4409770 3 18263073465947743103 4516262 110 18048592617634515397 4625314 4 18411143529452022428 5080951 261 17969760017385978372 59755656 520 18261109639048244461 6009941 240 18342739577492075968 6669772 16 18123758543590470293 6700243 42 17766604413373482972 9961470 85 18196933276092743714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 16.64 8.37 1.36 48.22 7.88 0.74 -8.12 1.62 -16.58 -1.37 -1.73 -0.32 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1461.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 142 58 68 17 108 225 56 246 175 70 173 27 34 170 132 247 33 166 105 125 7 198 99 116 188 23 157 258 195 248 149 197 153 171 92 179 100 103 161 227 210 107 229 156 209 148 201 22 81 83 110 234 252 176 19 101 250 155 251 253 8 143 144 20 255 136 129 184 38 233 131 211 97 145 196 238 109 54 47 78 151 205 208 231 232 71 16 50 226 191 130 104 89 138 126 168 53 240 52 134 41 102 181 187 140 111 36 90 219 152 199 64 46 193 24 65 230 190 44 122 67 228 239 192 57 160 9 213 162 154 4 6 35 5 169 245 164 91 14 222 86 256 96 18 31 135 59 139 206 76 128 200 21 10 237 55 244 133 146 119 241 60 185 242 32 80 45 82 115 62 137 75 141 180 120 84 63 174 178 79 112 235 28 189 158 117 254 172 113 25 73 216 123 94 87 43 217 243 98 257 30 40 167 215 127 29 15 93 88 194 39 203 214 121 249 124 182 3 106 236 165 177 77 61 85 186 49 118 72 221 51 159 74 147 95 224 12 48 207 202 66 69 42 223 150 114 212 11 37 218 183 2 13 204 26 163 220 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 -0.42 11 -0.23 12 0.36 13 0.3 15 0.57 16 0.44 2 -0.57 20 0.57 21 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 42 0.37 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 9 11 30 cation 4 13 17 18 19 hydrophobe 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 21 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 0 1 0 0 0 0 1 2