15949746 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 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 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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 14 14 15 17 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 28 28 28 29 30 31 12 20 13 15 17 12 16 21 9 16 16 48 49 29 31 30 31 10 11 12 13 14 18 19 32 15 33 20 24 34 35 22 36 23 37 26 38 39 40 25 27 25 41 42 43 44 45 28 46 47 29 30 50 51 52 53 54 55 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 5 10 11 12 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 0.3157 -3.0629 -2.4158 -1.2048 -1.637 -2.668 5.9664 4.1893 -0.7178 -1.4354 0.5863 -0.4476 -1.7927 -1.8651 -2.4656 -1.8584 -2.9364 1.5271 0.8473 -3.0468 -1.2518 2.7155 2.0357 -1.9032 2.9696 -3.6821 3.6854 -4.276 5.0353 3.3128 5.481 -1.6556 -1.7446 -3.8422 -3.2485 1.326 0.1432 -0.8871 -2.291 -0.6396 2.231 -1.0369 -2.3355 -1.535 3.871 -2.9062 -4.465 -2.8137 -3.1506 -3.5105 -4.7072 -5.0653 5.457 2.2789 6.2069 2.2809 -3.9119 -1.3517 3.6702 2.5237 4.6305 -1.3729 -2.4803 1.6681 0.352 1.3023 2.5403 -0.1456 -0.5994 -1.6382 3.6104 -2.1817 0.4789 1.7889 -2.8209 4.7662 0.1463 1.4564 -3.1674 0.6351 -2.7997 -0.7045 -4.1288 -0.5966 -1.6699 -2.2805 0.2553 -0.5261 -2.6875 -1.5147 0.1271 2.4297 5.6734 4.9272 4.5464 1.8325 -2.6419 -3.7862 -3.8305 0.381 -2.5059 -2.0332 5.4647 4.5816 -4.9112 -4.0417 -4.4503 0.1407 -1.8713 -2.9176 -2.0507 0.0296 -1.2364 -0.9724 0.8993 0.6384 -0.1713 -1.3642 0.0921 -0.1856 0.805 -1.1311 -1.4249 0.7793 0.1028 0.2203 -2.3002 0.1775 2.0904 0.6605 -1.9255 0.8278 2.7405 -2.8184 2.1093 2.0752 0.1728 2.5145 0.4207 -0.7355 -1.0398 -2.4204 1.8519 -1.953 -3.1129 -0.8311 2.6129 -1.4351 -2.2263 -2.8033 3.7405 -3.2349 -3.6108 -2.0302 2.6607 2.7904 2.0777 0.0811 1.5292 2.5365 3.5165 1.8272 1.096 -0.9969 -1.5299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F35FB200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17835524816958787048 107951 10 17976828583797878535 10928967 22 18060424625332334390 11488393 25 17174918839418470200 11607047 403 11587799821911392133 12156800 1 16381207461462500315 12160290 23 18193530325731481393 12549972 3 17630583683887996624 12553582 1 18051408766663134742 12633257 1 16702034117965740170 12788726 201 18194096582862130119 13103583 49 16702031923606873034 13135754 10 18338531754317231171 13681431 1 17902493111095105333 13690498 29 18341906164868296582 14022347 108 18188750834737495649 14955137 171 17544195334176846840 15361156 5 18342171185371504828 15463212 79 17971749965844171360 15775530 1 17984950826891084416 17980427 26 13217237584221062069 19315092 285 15909922959062077423 20600515 1 17534587629679481508 20775530 9 18338516464482161714 21120745 212 18263102018352471180 21344244 181 17628037202173658757 21756936 100 16590011304295140504 22440779 20 18267891469511792512 3380486 145 18057307591017293061 3383291 50 17342365290315647846 3729539 64 17043737816595410510 3737641 26 18058457659100956954 4015057 19 17200765854196557976 44802255 64 17538583019201891414 4921388 177 18264769861896403132 613672 6 18192129706631141634 6677587 24 15315673294385179725 70251023 43 18058425733944628702 81228 2 18265591278513183369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.34 8.81 6.3 2.62 10.28 5.02 0.14 -12.8 1.12 -6.5 -1.42 -1.47 -0.91 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.363 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 195 257 200 233 186 107 49 158 146 147 175 194 253 44 166 220 113 190 212 152 11 95 79 169 197 250 206 246 230 171 162 167 168 106 71 150 59 219 176 189 56 185 222 242 103 178 214 165 155 248 217 173 188 210 198 46 223 179 187 143 240 235 126 21 160 127 57 218 33 82 138 252 65 92 208 2 232 180 139 34 89 135 132 136 48 196 237 191 45 204 6 51 229 205 88 30 156 137 12 193 215 227 181 213 145 225 43 97 39 172 119 239 131 161 18 202 151 140 25 115 216 67 251 164 170 247 100 226 31 118 84 256 255 221 157 177 148 192 224 163 69 13 153 244 5 211 243 149 76 238 73 7 53 98 183 120 19 124 174 105 1 93 55 228 28 129 29 111 47 123 254 72 8 134 144 75 87 101 26 91 159 40 112 122 42 83 236 207 199 249 109 20 50 116 86 3 102 108 234 241 62 128 94 81 141 66 209 203 38 110 37 63 16 130 114 125 184 117 182 99 245 22 36 77 61 104 27 133 74 23 80 14 231 85 142 10 41 90 121 201 54 24 9 68 35 17 154 60 64 32 58 78 15 96 70 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 -0.18 11 -0.14 12 0.57 13 -0.3 14 -0.15 15 -0.24 16 0.56 17 0.26 18 -0.15 19 -0.15 2 -0.57 20 0.59 21 0.3 23 -0.15 25 -0.15 26 0.06 29 0.16 3 0.05 30 0.16 31 0.47 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.42 41 0.15 45 0.15 48 0.4 49 0.4 5 -0.7 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.62 8 -0.62 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 6 donor 1 7 acceptor 3 7 8 31 cation 5 3 10 13 14 15 rings 5 4 5 9 12 16 rings 6 11 18 19 22 23 25 rings 6 7 8 27 29 30 31 rings 31 1 0 1 0 0 0 0 1 4