67821 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 20 20 21 22 23 24 25 26 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 28 21 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 0.8732 -0.6602 -1.4407 0.0217 0.3086 1.691 -2.4032 -1.1016 2.7791 1.5046 -2.2818 -3.6053 3.9643 2.5479 -3.0967 -4.4683 -4.6881 5.084 3.7007 0.1274 -0.7674 1.0614 -1.7762 2.1205 -2.8504 3.1602 -3.7893 3.9846 5.6255 -1.612 -1.6983 -0.7803 0.8134 0.5052 -1.1479 1.6689 1.8925 1.309 1.8827 -0.2233 1.3893 1.3355 -0.094 -1.6794 -0.0804 -1.1055 -0.3703 -2.023 -0.8286 0.0432 -0.1578 0.9644 0.8114 0.36 0.2892 -0.6264 -0.8375 -1.0966 -0.912 0.6124 -1.8066 -1.7543 1.8396 1.6143 -1.2684 0.4533 1.4929 -0.1648 1.6957 1.0944 -0.9243 -1.7279 -0.5286 -1.0667 0.8474 0.6243 -0.1087 -0.0819 -0.9531 0.9171 -0.2802 0.4051 0.6114 -0.5766 -0.0382 -0.0158 1.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000108ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18272934967823718984 11132069 177 18341040934662674345 12011746 2 17675920989065145695 12236239 1 18040718086673766903 12403814 3 18410012121988422749 12592029 89 16988854868644584215 12633257 1 17346324825387922115 13224815 77 17603584136031988265 13581323 91 18342736308567756876 13583140 156 18201142291774410452 13675066 3 13542467565928787911 14251751 93 18337667512334005956 14289901 80 17822287959642974873 14943859 89 17346594171007353330 15209289 33 18408324375887430434 15309172 13 18187366536481303387 15375358 24 9583517616051751448 15788980 27 16486971765607877918 15848702 151 18338240370888125662 16945 1 17749390407520056545 17349148 13 16226050002620691075 18186145 218 17704069612149583040 18981168 100 18198884989986462012 19422 9 18411705374137430256 19862831 5 18186798080179114563 200 152 17312818286161616095 23402539 116 18410290281456102508 23559900 14 11458692903472248232 296302 2 15936404559499322493 3286 77 18409448085598211828 5104073 3 18412829066325458688 633830 44 17240204321965251388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.83 8.02 1.68 1.5 0.34 0.02 -0.01 -1.2 0.31 0.12 -0.02 -0.12 0.11 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 960.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 41 201 247 237 183 281 263 200 169 284 146 177 202 77 222 244 28 206 295 49 76 75 236 55 275 155 293 191 34 173 53 239 233 120 86 109 264 170 204 241 215 224 29 289 25 205 240 74 82 188 251 163 68 11 148 291 211 168 71 186 242 166 21 189 8 50 232 23 274 39 235 254 208 227 152 195 165 210 290 63 20 258 197 129 35 217 22 278 207 67 16 194 110 85 286 288 104 223 92 280 283 212 139 124 185 126 54 214 100 181 285 225 230 279 243 31 178 6 231 253 12 249 228 47 292 196 88 57 142 266 219 38 43 257 198 159 56 17 24 287 157 234 268 131 154 252 187 62 294 137 114 218 248 69 193 14 101 203 255 171 276 106 220 61 19 245 102 229 83 238 199 30 184 79 246 190 112 250 90 7 80 174 226 65 60 70 221 32 73 99 113 48 265 176 125 272 128 182 269 180 37 192 45 261 172 179 160 2 78 262 140 271 108 138 115 259 66 273 107 26 42 132 97 151 143 52 130 270 117 256 145 96 136 103 164 149 105 267 123 213 282 156 44 33 147 81 277 40 84 216 141 5 150 175 9 111 162 116 87 121 36 91 260 127 209 18 135 46 144 13 72 161 167 51 95 153 58 89 3 64 27 15 94 134 98 59 93 4 122 10 118 133 119 158 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.65 19 -0.57 2 -0.34 20 0.68 21 0.68 22 0.68 23 0.68 24 0.68 25 0.68 26 0.74 27 1.02 28 0.66 29 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 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 3 1 18 acceptor 1 19 acceptor 3 18 19 28 anion 28 0 0 0 0 0 0 0 1 1