28713740 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 8 8 11 27 9 31 32 14 18 6 7 20 21 8 22 23 9 10 12 13 24 14 25 26 15 28 15 29 16 30 17 33 19 34 19 35 36 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 0.1868 -0.2076 3.2638 -2.9697 2.7705 2.07 2.1446 0.5963 2.4049 1.2922 -1.6491 1.813 0.7002 -2.2152 0.9607 -1.9436 -2.4808 -3.4749 -3.2621 3.8414 2.718 2.5304 2.2065 1.0768 -1.9536 -2.019 0.2144 2.0061 0.0345 0.4981 3.4402 3.7417 -1.3362 -2.2905 -4.0766 -3.6902 2.6282 2.0191 -0.5671 0.6806 1.1188 2.1667 -0.2424 2.3042 -1.0285 -0.7136 2.077 -2.2854 -1.9706 0.7337 -2.7566 -0.361 -1.5892 -0.53 -1.6839 1.0802 1.4245 3.1466 1.9539 -0.1136 2.8373 2.38 1.7423 -2.9078 -2.3363 -3.7344 -1.1569 0.3192 -0.2798 -2.471 -0.5505 -2.6311 -1.2744 0.931 1.6159 -0.6205 -0.6878 0.1751 -0.5284 -0.1629 0.5942 -1.5272 0.8685 0.7181 -1.4032 0.4999 -0.2807 1.3047 0.9357 -0.9475 -0.2106 -0.4565 -1.7413 -0.0007 1.2405 -2.4073 0.1409 1.8537 1.8124 1.5881 -2.1794 -0.1836 2.4191 1.5458 2.1999 1.54 -1.8501 -0.5178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B6230C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11067466 332 17900291828517437287 11321824 6 17180809549951807713 12400796 359 18270949185784529154 12553582 1 18338527330506431257 12596599 1 17415309335786352439 14178342 30 18272091535052417720 1420 336 17907024975933425027 14251711 518 18269012902726726967 16945 1 18269564853052573569 17492 54 17765429134111352543 18981168 100 10447639133154128665 192875 21 18339345431655742047 20905425 154 17333093525375552631 23419403 2 17478557462026096553 238 59 18051115188980112007 24859131 72 18194382417362749338 81228 2 18050857615227514465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 5.28 3.31 1.41 2.53 0.52 0.03 -1.05 -0.3 -0.86 0.1 -0.22 -0.21 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.289 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 88 150 224 55 118 205 198 187 32 241 28 182 36 83 168 223 103 75 240 148 181 236 242 203 202 153 5 78 173 22 52 228 248 48 73 151 217 190 177 110 113 58 200 108 60 222 208 6 189 17 124 149 20 196 243 136 38 213 23 186 130 169 234 235 66 232 109 76 91 39 132 178 140 164 64 218 142 193 57 229 99 246 155 107 128 42 192 18 238 158 8 207 137 195 70 144 45 92 9 26 250 43 72 233 100 40 166 253 85 165 74 69 31 194 4 97 93 87 105 59 247 211 163 221 251 172 154 206 7 157 94 219 41 133 231 129 79 80 51 86 191 47 249 56 115 24 82 215 204 199 185 183 227 134 65 147 252 114 90 62 122 179 14 216 119 116 239 184 106 171 30 146 176 152 143 117 3 95 2 159 71 214 44 121 139 167 120 89 188 35 225 210 201 138 25 254 81 21 63 49 244 145 112 77 126 50 84 160 135 156 141 27 33 226 12 123 16 11 197 161 13 170 61 212 102 54 131 174 29 111 209 10 67 19 37 127 237 175 180 230 46 162 104 101 245 98 96 68 15 34 220 125 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.73 24 0.15 27 0.37 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 0.14 6 0.06 7 -0.14 8 0.57 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 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 14 16 17 18 19 rings 6 7 9 10 12 13 15 rings 19 0 0 0 0 0 0 0 1 2