16194548 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 17 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 17 17 18 18 19 19 20 20 21 22 22 22 24 24 24 25 25 26 27 28 29 30 30 31 31 32 16 23 27 10 10 12 16 34 9 23 46 28 48 29 13 16 18 15 17 20 22 15 19 23 33 21 35 25 36 21 37 26 38 39 40 41 42 27 28 30 26 43 44 29 45 31 32 47 32 49 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 24 27 30 28 45 9 2 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 -7.6525 6.1873 -1.0457 -4.0342 -7.9854 -6.1574 3.9736 -0.9229 -2.2928 -6.8316 5.8866 3.2136 6.1156 1.0941 1.8208 5.3692 3.8475 6.1231 1.6955 6.6017 3.0884 5.8601 -0.3904 -4.2638 6.6094 6.8487 -4.765 -2.9455 -6.2338 -5.2183 -7.0614 -6.5344 1.35 3.4403 4.919 5.9391 1.1192 6.7934 3.5809 4.7973 6.4502 6.1358 6.8018 7.2272 -2.2645 -0.4052 -4.8587 -2.7882 -8.1364 1.9191 1.1237 3.3503 -2.1631 -2.6002 -3.6996 0.3499 1.499 1.398 -2.6639 -1.1503 1.5029 -1.9784 2.5899 1.435 0.2267 2.7241 -1.5543 3.8095 -3.2657 3.8774 -1.5418 2.5181 0.0417 -2.8416 -3.6972 -1.2852 0.2794 -1.4522 1.015 -0.5161 0.7497 0.468 -0.5029 2.8591 -0.893 4.7172 -3.9457 4.8292 -1.3226 -0.6513 -2.3167 -3.1776 -4.6996 -0.4744 0.8511 1.9746 2.1831 -0.6546 1.3919 -0.0681 -0.8602 -0.6829 -1.0388 -0.4906 0.0996 0.5269 0.6056 -0.5898 0.3184 -0.0999 -0.7611 -0.2689 -0.0694 0.1046 -0.3291 1.6173 -0.4976 -0.5331 -0.528 -2.1668 -0.238 0.2543 1.8454 0.7701 -0.2411 0.2124 -0.153 0.7583 0.3224 0.7892 0.0803 0.2563 -0.3673 2.459 -0.6493 -1.3589 -0.7054 -2.313 -2.4068 -2.8904 2.8601 0.9479 -0.1737 1.1099 1.1161 1.008 0.3971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F71BF400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.0104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18056183911809548759 10693767 8 18335133228405695786 10981352 41 18130786738005847670 11331351 85 18335143068351000589 117089 54 18339084783619515318 11963148 33 18045780079669700842 12107183 9 18341058449856598289 12422481 6 17489868211629778500 13248334 5 18192715768326627548 1361 4 18337953505600448579 13690498 29 17895475804485094860 13782708 43 17967809453171416717 14068700 675 18411702041527996544 14216079 64 18336549321893713024 14347332 77 18262236612849735936 15183329 4 18261106439677228737 15230672 131 18338234861241280211 15467298 65 18053094309583938342 16096371 109 13901638368244589388 16126227 98 9439392541415218105 16993089 31 17386300886852555595 1768 124 18272369780741079694 18393751 57 12031791370608496461 19301676 85 18261671579932758811 19841028 212 18410854377902203994 20028762 73 18342177752450905542 20775438 99 18043808900022717898 21033648 29 14045475414560089705 21130935 74 18342176713063292129 21585481 151 18130232553790812718 21585483 132 18338502145077261451 23522609 53 18120407352055711132 23569943 247 18261391109956582323 24893989 43 18129104605538394950 25242607 90 18337944585866349466 255183 451 18335989688557416916 2748736 6 9943517493115735714 32027 91 18411689998292251917 3504750 166 18341614785755581969 3534868 343 18115040726443392980 3986486 107 8069461600114441690 406291 66 18410008814827240138 4073 2 17973167510651671105 4756088 132 17904191534665053082 513202 73 18187642479777825901 5718773 13 18409726253149333234 5874358 3 16662033735831417522 6636735 143 16271912810300985515 6712543 237 16630521813075771047 7970288 3 18336542695534589794 9555976 147 17703524242019752289 96874 4 18411978061563678259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.14 27.05 5.35 1.24 18.74 0.43 -0.06 -27.55 -3.01 -3.58 0.98 -1.33 -0.7 -3.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.555 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 240 265 282 249 103 33 153 179 230 145 266 125 167 9 137 237 231 181 38 148 124 99 220 118 90 202 79 160 210 255 37 280 271 131 149 174 171 107 81 236 87 157 136 127 126 276 50 72 270 246 7 206 67 234 188 116 201 186 239 135 146 156 49 113 195 120 2 36 6 180 267 98 238 152 187 233 30 23 121 128 102 219 261 31 252 281 61 273 16 164 133 184 197 8 225 44 182 286 208 65 161 63 74 263 235 264 215 17 204 158 269 283 11 150 277 138 274 76 26 192 217 48 20 55 223 115 82 123 75 254 13 207 108 46 177 268 78 43 251 122 162 221 172 183 73 200 248 77 53 45 110 256 244 47 196 189 185 129 285 191 142 132 245 86 58 253 232 275 14 214 143 10 42 91 117 66 139 83 258 59 141 84 241 216 176 147 35 205 88 1 155 272 70 57 134 213 106 165 95 64 119 243 154 278 211 39 173 51 198 178 54 25 199 56 279 12 40 259 222 247 159 227 21 168 151 166 130 112 4 105 194 32 28 104 212 229 260 224 209 144 94 226 262 27 68 41 80 89 60 114 29 175 96 242 85 163 170 284 97 93 250 22 228 101 190 15 203 92 257 3 193 24 111 71 100 218 34 169 62 52 19 140 18 69 109 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.14 10 0.84 11 0.09 12 0.12 13 -0.14 14 0.09 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.54 24 0.01 25 -0.15 26 -0.15 27 0.54 28 -0.05 29 0.22 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.4 49 0.15 5 -0.52 6 -0.52 7 -0.55 8 -0.41 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 11 13 18 20 25 26 rings 6 12 14 15 17 19 21 rings 6 24 27 29 30 31 32 rings 32 0 0 0 1 1 0 0 1 12