66667641 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 17 16 9 8 8 8 8 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 2 2 2 2 3 4 4 5 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 19 19 20 20 21 21 22 22 22 18 6 7 8 22 23 9 12 17 17 30 11 24 25 13 14 17 18 19 15 16 15 26 16 27 28 29 20 21 31 23 32 23 33 34 35 36 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 -3.821 6.3316 -7.8425 -1.6423 4.582 6.8785 6.6209 4.6362 -2.289 2.5023 -3.7708 -0.2832 1.8044 1.8072 0.4118 0.4146 3.9542 -4.5383 -4.3789 -5.9137 -5.7543 6.812 -6.5216 -2.0777 -1.9466 2.3284 2.3141 -0.1267 -0.0578 4.0982 -3.7973 -6.5262 -6.2281 6.6269 6.2623 7.8823 -1.8165 0.8011 0.3855 -0.3956 -1.6475 -0.2155 2.2057 0.6067 0.5634 -0.5539 0.4884 -0.4474 -1.4154 0.3609 -1.3622 0.4143 -0.6105 -0.554 1.4961 -0.5889 1.4612 0.4056 0.4186 0.3819 1.5756 -2.1325 1.0288 -2.0353 1.1439 1.4826 2.3149 -1.394 2.245 -0.6486 1.0465 0.6065 -1.6746 -0.3519 0.4572 0.3894 0.4285 -1.2285 -0.5662 -0.2103 -0.446 0.2245 -0.2217 0.3353 1.071 -0.5664 1.1264 -0.5112 0.1657 -0.7414 0.527 -0.512 0.7564 1.312 0.2368 -1.5078 -0.1924 1.6976 -1.2573 1.7881 -1.1596 -0.195 0.9422 -0.9099 1.3398 1.5165 2.0042 1.404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F9447900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15140684704564453230 10299344 5 18343864411793043255 10595046 47 18411979135711619027 10968037 39 18409728461690873335 11315181 36 18413108369167172073 11524674 6 14056723452397327193 11638347 137 15357694167645503096 11719270 70 13190336859969357560 12236239 1 18410291385484191643 12516196 113 18187365423900274477 13073987 5 16226318214907151113 13533116 47 17023174986946464266 13631057 29 18188490311091978579 13668630 136 12679455387951524045 14170010 4 17749112201282568252 14251752 14 16415481532338785164 14251764 18 18259983781805686099 14849402 71 18335706103971463908 14933364 13 17917992780282171192 15183329 4 17132120121320672418 18222031 100 12391509776642434706 19377110 9 18187354398782237128 20281389 69 17531242868506037556 21033648 29 16081359731630653751 21150785 3 18131634495149917480 21521721 280 18260269663698359160 21792961 116 15985111773263164830 220451 1 18272366464467398311 22224240 67 17385725811309346387 2297311 6 17131832067329627745 23035841 295 17989486311922616943 23081809 10 18341603802595407827 23198884 109 17703793604639665203 23536379 177 18060420196755951030 23559900 14 16844999204120336059 24771293 8 18267010830183051484 2838139 119 18040989657709256676 28498 318 11383838151584018337 335352 9 18186525406835417078 34797466 226 17703794730111319180 397830 11 14852468664924521772 4073 2 18334580178415792834 4325135 7 18411418410092327756 4340502 62 14779264203096592664 445580 37 17560809805502582353 5265222 85 17489020582132135191 542803 24 18342735200476821923 5758199 1 18259988171146166312 59682541 35 17240490238471149633 59682541 52 17845950554718371326 59755656 215 13901915492276808772 59755656 520 17967811678128389651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.32 21.33 1.59 1.14 6.15 0.01 0.03 -6.95 0.85 -0.05 0.07 0.45 0.28 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 919.701 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 124 165 190 219 68 173 122 123 63 149 248 70 55 247 213 81 116 60 243 62 158 153 54 42 110 166 65 195 161 89 225 164 57 46 159 29 244 34 26 211 183 172 232 45 27 198 160 241 8 44 118 187 2 168 249 47 120 203 108 171 56 208 205 128 214 231 185 88 53 194 67 147 217 227 169 177 150 100 238 151 93 237 48 144 157 106 220 245 109 112 103 230 33 138 74 242 14 37 143 49 180 152 131 58 226 11 192 218 184 200 4 80 162 202 176 193 236 24 140 178 139 154 97 146 117 32 186 240 94 197 30 215 31 182 52 156 155 23 133 170 84 209 163 136 3 206 66 83 246 7 115 43 85 175 99 19 126 79 61 234 22 229 196 221 233 51 78 87 6 20 201 145 73 174 130 127 191 179 39 72 114 141 41 121 216 21 75 119 125 98 239 224 222 212 167 129 35 104 40 189 134 90 77 16 199 38 132 137 228 82 96 50 25 76 105 10 91 36 181 59 223 17 12 18 71 86 92 204 9 188 28 15 207 13 95 64 113 210 148 5 101 107 111 235 69 142 135 102 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.09 11 -0.14 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.72 18 0.18 19 -0.15 2 1.33 20 -0.15 21 -0.15 22 0.11 23 0.19 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.42 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.57 6 -0.65 7 -0.65 8 -0.79 9 0.42 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 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 10 12 13 14 15 16 rings 6 11 18 19 20 21 23 rings 23 0 0 0 0 0 0 0 1 2