51880867 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 8 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 13 21 16 21 12 10 12 31 6 7 9 19 8 19 12 15 28 11 29 30 14 17 14 16 32 33 34 35 18 18 36 37 20 22 23 38 39 25 40 26 41 25 26 27 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 5 15 12 28 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 -1.4142 -1.1646 3.8647 3.0778 1.5398 0.6103 1.0886 -0.2275 3.0169 3.3128 2.1392 3.3749 -0.1477 0.9074 3.4298 -0.0052 2.2847 1.2002 -0.4809 -1.8066 -2.0528 -2.8957 -2.0087 -4.3884 -4.1865 -3.2995 -5.7686 3.5302 4.2113 3.5301 2.6722 0.7771 3.2003 4.5041 2.8972 3.2442 1.308 -2.4474 -2.8887 -2.77 -1.1837 -5.0268 -3.4439 -6.0179 -5.8608 -6.5068 -2.6514 -4.2205 0.4351 0.1684 2.5622 1.724 3.5705 3.4002 2.3814 -1.2478 -2.0559 0.9019 -2.669 -1.8985 3.1786 -3.565 -2.9713 -3.7397 2.2897 1.7847 -3.6372 2.4345 0.6443 0.8037 1.944 0.1539 0.2792 2.7753 -1.5023 -1.4617 0.6448 -1.1992 4.2418 3.0813 2.8293 -3.0918 -4.4463 -4.4364 -3.1623 3.3249 0.1116 2.4577 -0.7372 -0.4449 -0.2114 1.0881 -1.2068 0.6051 1.3313 -0.8383 -0.1399 0.3402 -0.899 -0.9311 0.1591 -0.9566 -0.513 0.3051 -0.7091 -1.1528 1.3988 0.3257 0.5442 0.9739 -0.1819 0.0192 -0.3697 -0.5619 0.7966 0.412 -0.3655 0.9931 0.6216 -0.7272 -0.3827 -2.0093 -1.6387 -1.9719 1.2712 1.5869 2.2905 1.0411 1.7889 -1.0076 0.1566 -1.173 1.2631 -0.8249 1.5984 -0.1604 1.5966 0.5992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317A3A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18337684082798011667 104564 63 17693101077482498788 1100329 8 18411418393413800158 114674 6 18338801113349442328 11513181 2 17844256335263388102 12038231 1 18410295847470077951 12422481 6 17978542993752664659 12553582 1 17331693344530181549 12788726 201 17404311088308608829 13122387 1 18411136948042684335 13140716 1 18340480192475651440 13402501 40 18337679598482805020 1361 2 18409449207001362233 138480 1 17906452125774327419 14117953 113 17549821088968511247 14866123 147 18337655448789568066 15338160 23 17551200280578206576 16728300 4 17390766896446382898 17138139 8 17485333963284608301 19591789 44 18410578362008007991 19930381 70 18192714445327649529 20764821 26 18192438682657618175 20905425 154 17832993745606933054 21197605 99 18198628924748794799 23558518 356 18123185976656698767 23559900 14 17829609457148350661 3052486 1 18193002727911907644 3298306 158 18336546023828263101 338550 245 18193282016734394791 445580 102 17760650269855810415 463206 1 18343018934896435293 5309563 4 18266183820801524709 6433294 58 17833269718714972997 653340 110 17766269160768347384 7226269 152 15888557477045710788 9709674 26 17041200139563808183 9896288 288 17046819752595242810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 7.82 6.36 1.14 8.15 2.67 0.06 -2.67 1.51 -3.15 0.18 -0.41 -0.02 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 193 85 243 209 262 192 222 63 230 251 121 9 18 26 238 161 77 183 54 173 16 137 185 35 258 216 17 78 96 49 25 208 260 123 105 250 97 144 176 55 254 5 174 20 3 122 264 57 33 115 159 82 261 188 170 167 248 224 219 2 142 88 197 10 247 109 48 237 68 119 198 32 4 169 103 70 136 81 21 120 134 246 132 147 228 182 42 234 112 111 214 191 40 270 141 268 13 14 125 22 27 218 50 46 256 231 180 29 229 51 133 66 79 62 189 124 217 212 110 150 98 67 181 28 140 11 240 24 263 171 253 64 178 73 266 269 220 37 255 52 232 249 12 104 60 149 107 179 129 143 41 94 99 168 106 177 39 271 31 213 267 30 203 101 201 76 195 164 160 130 186 172 38 131 86 175 145 200 36 135 92 241 71 235 239 207 83 211 223 23 34 194 118 158 100 59 91 227 252 242 128 69 95 204 90 236 89 184 15 225 155 74 47 215 45 117 154 19 87 233 7 152 75 257 114 80 259 53 6 187 162 44 65 221 138 245 165 244 163 139 190 156 153 61 272 226 166 102 196 199 8 202 108 127 146 210 113 43 84 148 265 116 205 126 93 151 56 58 157 72 206 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.44 11 -0.14 12 0.57 13 0.08 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.46 2 -0.36 20 0.05 21 0.56 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 19 cation 5 1 2 13 16 21 rings 5 5 6 7 8 19 rings 6 11 13 14 16 17 18 rings 6 20 22 23 24 25 26 rings 27 1 1 0 0 0 0 0 1 2