10839 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 25 26 11 20 19 24 24 5 7 10 6 14 27 8 28 29 9 30 31 9 32 33 34 35 18 36 37 12 13 38 15 39 40 16 41 42 43 44 45 17 46 47 17 48 49 50 51 19 52 53 54 55 21 22 25 56 26 57 24 25 26 58 59 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 5 4 6 14 27 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 4.8351 -1.1569 -0.2681 -5.8287 -7.149 -8.0268 -5.9043 -8.1422 -6.7584 -4.896 5.7998 6.1462 7.0375 -7.8871 7.2493 8.1408 8.4854 -3.4628 -2.4674 3.6325 3.5707 2.4616 1.167 -0.1451 2.338 1.2289 -6.9956 -9.0276 -7.5905 -4.909 -6.3074 -8.683 -8.7252 -6.8539 -6.2533 -5.0933 -5.0074 5.3975 6.4573 5.2501 6.774 7.4079 -7.3152 -8.8514 -8.0854 7.5222 6.8743 7.8186 9.0361 9.2287 8.945 -3.1851 -3.3553 -2.5267 -2.6885 4.4711 2.5045 2.311 0.3428 -0.3742 0.9528 2.928 -0.3261 0.1918 -0.9693 -1.3731 -2.1005 -2.5509 0.7265 -0.5412 -2.0223 0.2985 1.0153 -2.2432 0.0779 -1.4025 0.3069 1.3951 0.1551 1.4281 -0.5746 1.2416 1.8204 1.9713 -0.0313 0.8541 -0.6058 -1.3697 -1.7692 -0.9786 -2.9449 -1.7695 -3.2851 -3.0581 1.639 0.9966 -0.2082 -2.4245 -2.5881 1.3615 0.0468 1.9051 1.3627 0.4414 -3.3041 -1.9843 0.4747 0.6376 -1.5314 -1.762 -0.6117 0.0774 1.5995 2.3158 2.0148 -1.5668 2.9655 -0.6341 1.1587 -0.0237 -0.8035 0.1111 0.5185 1.024 -0.9139 0.0065 -0.4442 -0.2816 0.1251 -0.0187 0.4385 -0.5483 -1.0486 -0.5914 -0.737 0.0293 -0.3496 0.8038 0.2369 1.0091 0.0804 -0.304 -0.1248 0.6475 1.3814 1.286 1.949 -1.1428 -1.855 0.4484 -0.8607 -1.2524 0.3879 0.2966 -1.3394 -0.843 0.9542 -0.301 0.4799 1.4409 -0.8309 -0.1606 -1.4583 -1.0753 -2.0464 -1.562 -0.2986 -1.5317 0.192 -0.5003 1.0977 -1.4252 0.2032 0.0792 1.4503 -0.5628 0.8251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14692567740773188208 10299344 5 18411983563453512625 10740516 88 17916319255615079606 11409948 41 15647604542721795706 11963148 33 18336818706891757578 125118 31 9727626224918601210 12592606 108 18413105078763268047 13668630 136 18408601461586633153 13673619 4 18410290306983845808 13685833 64 18272088279983944072 13885169 127 18341050727288946705 14123256 34 18408039615513653441 14178184 131 17988357191313367511 14251757 52 9583520906281589254 14344974 204 17844243141604441871 14344974 52 10737290165299157939 14729087 3 9583519819802491043 15131766 46 15480105129623451440 15183329 4 17822001039386302587 15301273 46 18131348587782989492 15352257 5 18272651233921596822 15419008 145 12319465350821652026 15979999 66 15936411164826657237 16728433 281 15721054109563018941 16991971 28 18335425677103046780 16992779 147 16413769713410642480 1818759 1 18335708256118643019 18335252 98 18341894083362396410 18643901 69 18260550013425280231 195137 95 10087642580891125606 21150785 3 15213020444531213225 21267235 1 18408887334404509865 21403212 168 10519984851411416884 21585481 151 18272654554010476783 21591340 7 10231750068000909933 23424782 7 18411697686931973504 23569943 247 17907583524231917906 246663 6 18272371958189057412 255183 451 18333452062321883932 3004659 81 17894625972354407361 306946 40 13984670295925363590 3178227 256 16773795905316695818 33532 11 18341894074081826590 3504750 166 18273491300403675317 445580 126 11095887055469569724 465052 167 18342738533102645932 5104073 3 13901034826760454582 5385378 56 11815906643361522348 54039377 194 18410577288118562607 5470011 282 17748829605498812918 5937810 71 12829476023211228783 6058803 2 16302302057462524600 636775 72 9151175355240363567 636775 8 18341619175195769414 9995097 26 18186526518039703138 999808 66 18343017792145114391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.48 31.21 2.49 0.95 11.27 0.3 0.05 20.68 -2.72 0.66 -0.68 -0.24 0.14 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.679 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 135 190 97 248 89 251 108 218 112 286 205 82 52 252 74 193 191 28 104 274 232 40 164 268 265 255 81 256 65 271 259 92 285 278 247 20 165 94 88 150 245 235 195 174 241 281 206 262 23 14 203 249 269 96 162 176 238 31 126 273 107 267 91 50 110 211 223 134 257 260 136 105 282 209 279 142 283 59 72 61 159 258 114 263 27 242 208 227 71 266 36 161 21 254 145 168 73 101 48 18 280 70 234 170 2 78 62 32 284 19 173 66 38 219 155 182 121 225 75 237 275 261 22 196 130 287 45 270 57 10 160 132 199 98 119 33 144 123 207 217 189 103 109 116 163 277 137 253 216 239 29 210 246 37 4 156 79 172 154 128 99 169 201 8 276 6 12 77 139 272 204 149 122 138 5 220 86 202 106 264 244 148 131 43 151 55 16 233 95 200 68 228 184 178 167 51 226 76 13 229 111 102 194 166 222 213 49 11 80 113 224 143 7 153 212 288 192 124 9 250 24 180 187 171 127 84 140 47 147 188 120 15 198 58 87 54 230 146 240 63 179 93 115 25 34 85 185 243 231 236 118 221 157 175 3 214 41 125 197 39 44 26 117 186 152 69 129 141 17 177 158 67 60 215 181 90 30 100 183 46 133 53 64 35 56 83 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.27 11 0.28 19 0.28 2 -0.43 20 0.08 21 -0.15 22 -0.15 23 0.09 24 0.63 25 -0.15 26 -0.15 3 -0.57 4 -0.81 5 0.27 56 0.15 57 0.15 58 0.15 59 0.15 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 cation 6 11 12 13 15 16 17 rings 6 20 21 22 23 25 26 rings 6 4 5 6 7 8 9 rings 26 1 0 1 0 0 0 0 1 1