53316293 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 60 61 62 63 64 65 17 9 9 9 9 9 9 8 8 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 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 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 40 40 40 34 37 37 37 41 41 41 22 40 22 14 16 17 13 16 16 21 48 15 18 42 15 20 22 19 43 44 23 24 25 26 45 46 47 27 49 50 29 51 30 52 28 53 31 54 33 35 32 37 34 55 34 56 32 57 58 36 59 38 60 39 41 39 61 62 63 64 65 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 18 42 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 60 61 62 63 64 65 0.5274 -3.0645 -0.9343 -1.8053 -4.0385 -1.8674 -2.9062 5.2127 4.9773 1.6447 1.1659 -0.2071 2.3334 2.9233 3.2753 0.8911 1.1228 1.8787 -0.1725 3.8514 -1.0369 4.584 1.5673 1.7731 -0.399 -1.1479 -2.1303 -1.6009 1.1504 1.3563 -2.3497 -2.5763 -2.0442 1.045 -3.2311 -3.0589 -1.8436 -4.2458 -4.1596 6.5073 -2.9674 2.8967 1.791 1.0017 3.8941 4.8837 3.5223 -0.4114 -0.4671 -1.5004 1.6425 1.9874 0.352 -0.9827 0.909 1.2731 -3.1094 -3.5195 -1.1908 -3.3085 -5.1018 -4.96 6.4292 7.1802 6.9094 4.6442 -1.1571 -1.0049 0.1221 3.4906 3.3714 3.9019 0.6034 -0.0356 -2.1592 0.0079 -1.7694 0.574 -1.7584 -0.4577 -1.2558 -3.5008 1.6007 -3.4045 -2.8306 -0.9624 0.0525 2.8992 1.2433 -2.3311 -4.389 -0.3207 -2.2421 3.8406 2.1846 -4.2998 -3.2265 1.0285 3.4832 -1.075 1.6234 -1.0942 -0.48 0.8691 1.1481 3.066 1.113 -4.1029 -4.062 -3.6795 -2.4847 -3.1769 -2.7619 -0.2159 -1.5976 3.1885 0.2398 -1.5653 -5.23 4.8481 1.8907 -5.0659 -3.1752 1.6227 -2.1275 -1.0681 1.3129 1.9557 0.3631 1.5574 2.9803 3.2931 3.7014 2.066 -0.1201 -0.1018 -1.9302 -1.1209 1.0918 -0.8571 -1.7905 -2.2868 -1.0893 -0.4052 -0.5027 -1.6326 -0.5553 -0.0622 0.2019 0.119 -3.1199 -0.0554 -0.4653 1.282 1.0634 0.0426 -2.3117 1.7655 0.4758 2.2232 0.7448 1.6064 -1.9682 1.8201 -1.9055 -1.2186 2.6862 -1.1558 -0.8122 -0.8444 -0.8518 -1.8632 0.0672 -1.4903 -0.5722 0.2253 1.104 -2.282 -3.6874 -3.8857 -1.5101 1.6352 1.2288 -0.6254 0.147 3.2664 0.6201 2.1431 -2.2854 -2.1653 -0.8379 -0.2268 -0.1102 -0.4861 -1.775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.6478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18265873826978452581 10675989 125 17614559237937144924 11578080 2 17975132355136099853 12156800 1 17244670667579377411 12633257 1 17982201042382279746 12786520 15 14453361964317386592 12788726 201 18129937863721601316 13642711 20 17909287797002269161 14725015 67 18265310941855150327 19319366 153 18122054304471942765 20764821 26 18118685667063642703 35225 105 17314766663926906095 56638632 10 18200037394685062634 5776283 40 18269827774177371068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 775.31 8.05 6.26 3.14 8.18 2.95 1.7 -0.03 -2.06 -2.26 2.13 -2.25 0.64 3.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1676.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.8 Conformer RMSD 7 2011.06.29 1.4 Diverse Conformer ID List 6 2012.02.08 1 62 124 13 116 193 205 165 241 55 30 228 218 134 184 133 217 200 114 255 149 12 251 115 233 23 119 138 207 157 106 238 44 48 118 159 247 109 2 191 167 206 224 122 196 103 231 215 56 239 136 142 135 72 244 141 237 222 73 254 253 226 52 150 3 127 131 232 203 243 74 252 137 169 71 26 199 151 221 22 111 156 125 240 87 197 173 58 90 130 185 179 209 174 202 60 170 16 94 187 42 171 92 82 152 78 227 189 208 188 117 85 178 225 59 47 81 229 195 107 96 211 234 155 201 68 180 140 79 190 236 88 45 246 99 212 110 154 160 64 61 164 161 46 216 105 63 86 145 181 144 153 98 192 39 53 249 37 7 214 120 158 220 57 89 70 104 65 50 143 250 91 66 40 19 183 35 8 177 28 163 75 43 146 24 76 139 17 5 242 15 198 36 128 10 4 248 194 101 126 69 147 20 162 175 95 80 84 121 245 33 97 83 123 31 148 112 49 38 11 176 25 204 166 102 186 182 6 67 34 32 51 113 132 223 93 230 108 210 14 21 129 219 213 27 54 9 172 168 18 29 235 77 41 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 -0.14 37 1.16 38 -0.15 39 -0.15 4 -0.34 40 0.28 41 1.16 48 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 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 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 29 30 34 rings 6 19 25 26 28 31 32 rings 6 27 33 35 36 38 39 rings 41 1 0 1 0 0 0 0 1 2