21202078 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 9 9 9 9 9 9 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 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 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 36 36 36 37 37 37 15 17 15 20 35 14 16 19 23 35 13 23 35 15 18 38 39 17 40 41 42 43 21 22 23 44 45 24 46 47 25 48 26 49 27 28 31 50 31 51 29 52 30 53 32 33 32 34 54 55 36 56 57 37 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 14 10 15 18 38 3 1 15 7 8 14 39 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 5.4454 5.4212 3.5492 3.7334 5.7475 5.4408 -1.6145 0.0745 -8.8175 -3.5992 -6.625 -6.3763 -7.5714 -2.1525 -1.3076 -3.835 -2.9928 -1.8452 -4.41 0.9038 -0.8189 -2.5944 -5.8266 2.3401 -0.5378 -2.3132 2.9652 3.0339 4.3006 4.3695 -1.2849 5.0027 4.9779 5.1202 -7.7625 4.844 5.0156 -1.8499 -1.4912 -3.58 -4.8756 -3.1567 -3.2458 -4.3212 -4.1584 0.7215 0.6916 -0.2305 -3.3872 0.2633 -2.8917 2.4152 2.5375 -1.0652 6.0429 6.0409 4.5643 4.7585 6.1775 2.0026 4.1761 3.0507 -3.1312 -3.8866 -2.1072 1.7931 0.4138 1.5282 0.3237 1.2166 -0.5424 -0.1736 0.1033 0.4706 1.6764 1.9126 -1.3343 0.131 0.7409 -1.5853 -2.3772 0.3059 0.6661 -2.8985 -3.6904 1.796 -0.5327 1.7265 -0.6021 -3.951 0.5276 2.9344 -1.8842 0.9129 3.0472 -2.7597 0.768 -0.24 2.4293 1.834 2.9283 1.2159 -0.877 0.851 0.0441 1.7514 -0.7743 -2.2065 -3.1014 -4.5105 2.7288 -1.4132 -4.9735 0.4726 2.9256 3.8371 -2.4434 -1.6747 -2.1043 -1.9542 -1.8726 -0.1117 0.2346 -0.9973 1.6108 0.8103 -0.4526 0.173 -1.0649 0.3109 0.4777 -0.082 1.1661 0.7013 1.9442 -0.495 -1.0352 1.9136 -1.3978 0.0366 -0.6199 1.486 -1.775 -0.3405 0.9703 1.6103 0.5736 1.2137 -1.2463 0.6953 0.0196 1.3443 -0.3577 -1.4908 0.1054 -0.9055 1.9848 -0.0564 1.0013 2.3186 2.7527 -1.451 -1.8227 2.7415 2.2834 -1.8176 0.7592 -2.4798 0.0746 0.8723 2.0106 -1.5389 0.3828 0.2905 0.4862 2.216 1.5491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0143849E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18342748399565437761 11828042 279 18271233938338310293 11991303 11 18337663213858324111 13533116 47 18130780153282776360 13726171 33 17557447632358082496 14092694 8 17751897320260287852 14400156 260 17130447705081437193 15131766 46 17606402304920987636 15183329 4 17203607103827185673 15840311 113 17967248694411043277 16628084 112 18271519785064206915 19309040 13 17679033822785282724 19319366 153 18261099794650536338 21583282 1 18260835950446380557 21781051 124 18412269454374639187 249057 3 18410006633600506130 27425 322 17967812790350566714 3004659 81 18342452613372704866 3383291 50 17988068994375331731 340366 18 18339643318271884880 34797466 226 17822007623133583537 397830 11 17603876649818481281 4058900 60 18341052931039101873 4093350 32 17967813868709286476 46194498 28 18114175316328197812 5265222 85 18196652011563447681 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.27 19.31 4.72 1.83 21.75 2.99 -0.39 -8 -3.66 -6.55 -2.2 -2.02 -1.08 -3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.33 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 189 226 173 160 194 69 285 243 112 179 253 181 246 233 129 241 276 25 292 273 52 188 196 286 281 41 187 79 202 269 221 245 212 162 229 267 174 74 46 262 85 34 142 86 200 125 55 133 175 68 220 231 259 214 98 87 274 171 78 204 158 288 134 293 65 118 219 2 230 290 199 152 279 183 248 170 123 205 157 93 102 235 282 294 67 151 216 168 66 224 138 165 291 178 60 191 227 275 106 97 264 89 265 256 81 109 192 185 164 213 258 186 257 141 156 154 228 190 147 95 198 272 206 131 155 239 255 145 48 148 266 111 217 263 250 9 39 150 28 63 280 104 287 12 99 45 24 40 51 180 70 108 249 211 90 277 177 110 242 182 92 283 284 252 37 120 223 113 289 114 57 115 105 135 140 5 47 33 127 100 76 30 32 240 247 144 237 130 103 72 84 83 232 137 54 139 35 82 27 166 117 176 44 107 143 126 59 260 244 88 193 124 167 169 75 208 61 119 236 26 116 94 172 14 101 13 251 201 19 122 146 11 195 210 6 53 29 163 225 50 136 121 234 43 42 80 197 238 96 209 270 7 56 184 207 62 3 222 38 215 278 268 128 58 153 77 64 8 4 20 36 203 18 21 91 218 159 17 271 23 22 149 161 31 254 71 16 73 10 49 132 261 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.34 10 -0.81 11 -0.66 12 -0.21 13 -0.21 14 0.41 15 0.56 16 0.27 17 0.28 18 -0.14 19 0.33 2 -0.34 20 0.42 21 -0.15 22 -0.15 23 0.6 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.14 35 0.99 36 1.02 37 1.02 4 -0.34 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.34 7 -0.56 8 -0.56 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 cation 1 11 donor 1 13 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 12 13 23 35 rings 6 18 21 22 25 26 31 rings 6 24 27 28 29 30 32 rings 6 7 10 14 15 16 17 rings 37 2 0 2 0 0 0 0 1 1