54691674 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 16 16 16 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 16 17 17 19 19 19 20 20 20 20 25 25 25 13 15 15 19 22 23 16 36 18 21 12 18 26 21 23 32 10 22 23 24 13 14 16 15 24 17 18 27 21 28 29 22 25 30 31 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 3 2 1 1 2 1 2 1 1 1 1 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 30 31 32 33 34 35 36 1.6959 1.2632 -3.2621 2.2195 3.2794 -1.4652 2.6981 -1.8622 -4.0467 -3.2153 2.1756 2.3155 2.1697 2.0398 1.6884 2.3945 2.7652 2.9389 -0.4309 -4.9686 -1.3044 -4.1575 -2.7391 2.1148 -4.3066 2.8004 2.9531 -0.433 -0.8219 -5.9386 -5.1879 -1.6372 -3.3452 -4.9515 -4.1247 2.4098 -0.7703 -3.5015 0.7192 2.1172 3.3974 -3.1187 1.1999 -1.5322 0.4341 -0.6429 -2.252 0.2328 0.5751 -1.1345 -1.8008 1.8884 2.8293 2.5102 -3.4179 2.454 -2.68 1.2218 -0.6143 -1.7517 3.6374 0.9299 3.8535 -2.9567 -4.4345 2.2599 2.7416 -1.2886 3.8859 4.5201 3.4083 3.0558 1.926 0.7205 1.2548 2.8147 -1.6518 -0.749 -1.2594 0.9374 -1.1678 -0.9153 -2.9344 -0.3408 0.9876 -0.599 0.5552 1.4721 0.5876 -0.8712 1.3789 -0.0611 0.3871 -0.1194 0.3111 -1.889 -0.7746 -2.2326 0.8915 2.3701 1.4877 -0.5353 0.9741 1.8986 -0.3125 -0.7216 -1.83 2.9862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342875A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.1919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11221954 11 18340771562535032291 11640471 11 17461419602006688410 12156800 1 14960632120336396603 12788726 201 17902784494893657731 13965767 371 17603861212930513758 151778 21 18335430015220755113 15210252 30 17903938655320928100 17138139 8 15237168679315435284 17980427 23 17698964527853732370 20567600 299 17836065798517849665 21315764 21 18192435165090511361 21860390 5 17909540671618078631 238 59 17274547645100238422 474 4 18263074440846881227 5048184 11 18335985367239924993 5252454 2 18269572678767681073 54672768 99 18408326557662426705 550186 7 17688047705019685828 7808743 9 18118694454477507520 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.52 8.13 5.13 2.14 13.25 0.3 0.26 7.36 1.87 -1.92 0.16 -2.05 0.02 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 997.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 13 172 7 125 243 266 111 101 32 30 215 259 80 105 39 204 288 191 81 62 287 31 280 213 120 47 109 67 262 106 137 173 21 15 117 25 295 1 155 293 95 133 58 297 61 234 50 143 8 94 57 260 275 261 223 98 121 187 221 273 269 159 263 82 12 256 290 224 274 285 2 46 181 89 178 220 199 135 123 20 237 216 84 264 124 64 149 115 18 92 226 6 56 279 218 160 278 168 283 239 164 9 100 33 38 162 43 75 175 282 68 5 209 257 86 26 252 151 60 192 230 85 157 108 93 41 272 71 284 91 167 28 107 179 69 163 73 10 242 197 132 165 228 113 49 88 51 206 227 55 78 219 114 185 268 254 37 53 99 249 176 245 131 11 271 4 214 232 66 119 188 146 104 289 29 83 154 198 116 140 16 139 184 286 136 222 72 63 24 236 44 253 238 34 281 134 126 277 77 180 156 270 190 194 189 205 52 294 250 193 14 296 152 183 291 203 17 251 23 267 127 177 76 70 246 65 255 186 27 142 96 265 42 235 145 45 210 182 247 79 19 212 110 161 217 48 202 207 122 169 166 276 240 130 153 90 22 196 112 54 208 129 158 118 128 233 35 36 103 298 258 138 87 211 248 74 292 148 241 171 200 231 102 97 229 144 195 40 225 59 150 244 174 147 170 201 141 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.08 10 -0.34 11 -0.56 12 0.06 13 -0.01 14 0.02 15 0.1 16 0.12 17 -0.14 18 0.62 19 0.29 2 -0.29 20 0.18 21 0.57 22 0.2 23 0.44 24 0.54 26 0.37 27 0.15 3 -0.08 32 0.37 36 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 11 acceptor 1 25 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 12 13 14 15 rings 5 3 9 10 22 23 rings 6 7 12 13 16 17 18 rings 25 0 0 0 0 0 0 0 1 45