54352303 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 66 67 68 69 70 71 72 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 12 26 16 21 12 23 8 11 43 20 28 29 28 38 9 12 40 10 41 42 13 14 15 19 17 44 18 45 22 23 17 18 46 47 24 48 21 49 50 51 52 25 53 27 25 54 55 30 56 57 31 32 33 58 59 60 61 62 63 34 64 35 65 37 66 36 67 36 68 69 39 70 39 71 72 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 5 9 12 40 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 66 67 68 69 70 71 72 1.558 -3.0883 0.8074 1.6686 2.4842 -5.0831 -4.1208 2.4909 2.0847 0.7052 3.5329 1.5164 0.5442 -0.4086 3.4677 -1.8442 -0.7305 -1.6833 4.6669 -4.7604 -3.3081 4.5367 2.2975 5.7361 5.6709 0.6851 1.8102 -4.7573 -5.7719 0.85 0.6846 2.4817 -5.114 0.2304 2.0276 0.9019 -4.7973 -3.8292 -4.1427 3.4643 2.1192 2.803 1.63 1.4031 -0.3012 -0.808 -2.5474 4.7791 -4.9561 -5.4024 -2.6682 -3.0859 4.6282 6.6232 6.5203 0.9405 -0.3521 -5.9403 -6.7593 -5.1734 0.1955 1.8869 0.6156 0.1421 3.2426 -5.6244 -0.648 2.5253 0.5427 -5.0595 -3.3173 -3.8854 4.4419 0.9835 2.4392 -1.2014 1.0385 -0.0784 -1.8857 2.4767 2.8403 2.3462 0.2183 3.079 1.0815 3.1533 -1.1614 1.4308 0.6237 2.6956 0.7882 -0.6955 -0.425 -1.9711 -1.7875 -0.0215 -1.4011 5.1494 -3.135 -0.6933 1.2127 6.6367 -3.6895 -3.8407 -0.0283 -4.9497 -5.1009 -5.6554 -0.6258 -2.4357 -1.8524 2.906 3.929 2.4409 0.6069 0.4463 4.1458 -0.354 3.3289 1.8518 -1.7745 -0.2885 -0.9037 -0.8603 -3.0147 0.4224 -2.0255 4.9036 4.857 1.5669 1.1385 1.9857 7.2094 6.9412 6.8947 -3.1606 -3.4461 0.9263 -5.3801 -5.6356 -6.6324 -0.1372 -3.3915 -2.3364 -1.2082 2.4781 -2.0689 -1.7984 -0.4842 0.7965 -0.3953 -0.3089 1.1241 1.4874 -0.1101 -1.303 2.053 1.2551 -0.3046 2.1543 2.3864 1.5884 0.4684 2.062 2.4166 0.0792 -0.9073 0.8522 0.6575 -2.0946 -0.4901 -0.42 0.8036 -1.8661 -1.0993 0.5082 -1.5821 -0.7102 0.8973 0.2881 -2.7971 -1.5954 -2.8125 -0.5744 1.2635 1.8506 -0.8181 2.2517 0.8272 2.8528 1.4066 0.6478 2.0439 2.853 1.6648 3.3977 -0.2078 1.2945 0.9191 -3.1314 -1.8964 1.8272 0.3346 0.3084 -2.529 -2.0429 -0.828 -1.8783 1.1645 -1.6187 -1.1823 1.7014 0.5978 -3.7308 -1.5528 -3.7476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033D59AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.8961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15523765920608487302 10815517 723 18201722817357025750 11513181 2 17560534919122034510 11621639 254 17614614351748500062 11828532 37 16443927088541042315 12156800 1 16744484883461654779 12788726 201 16250557348458891808 15297060 5 15841560647923089927 15406563 228 18192991745385295036 161222 10 17417272973232568231 16993438 75 17470725511852150150 17138139 8 17631729512031459594 19311894 1 10809349948926713160 20511986 3 17846772975850719267 20764821 26 18055363684651484723 4440575 13 18058998481357067407 463206 1 18131075960808050915 469060 322 18338787915284141796 46939830 39 18187640366880614196 50080093 196 18342461387553768451 56611832 218 17543342758100868293 66674814 147 18340477984287604370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.18 11.18 8.36 2.76 7.59 2.14 0.12 -5.16 0 -5.8 4.36 3.68 1.56 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1642.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.3 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 229 265 251 205 133 264 268 169 106 208 30 152 46 107 248 234 175 109 210 54 43 238 56 62 170 38 97 203 93 116 233 44 255 217 185 212 245 76 259 26 271 136 190 257 192 82 242 135 146 247 177 193 213 31 160 142 167 80 139 108 59 240 154 223 187 260 47 128 40 134 220 87 200 66 258 241 102 256 33 196 50 201 253 226 41 91 92 137 51 249 216 227 110 130 58 153 235 144 250 103 52 122 77 145 88 252 121 3 225 215 171 72 211 191 206 123 219 199 124 4 37 195 246 53 117 184 164 189 181 22 166 73 90 188 45 209 48 179 42 96 98 261 60 186 172 231 115 198 126 140 178 63 243 119 218 78 8 89 75 105 151 141 150 55 168 159 228 28 272 244 131 20 254 148 232 113 17 224 129 71 64 156 239 85 68 263 161 165 84 16 27 180 266 127 204 183 194 2 95 67 81 114 94 222 236 111 132 262 101 125 15 214 202 173 19 158 174 25 197 74 39 79 86 207 24 104 237 162 138 267 9 143 100 270 155 147 29 18 112 163 21 118 5 32 83 12 11 23 176 273 57 34 13 120 157 70 7 49 99 230 149 61 221 35 14 182 10 6 65 36 269 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.43 10 -0.14 11 0.1 12 0.66 13 -0.15 14 -0.15 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.37 21 0.28 22 -0.15 23 0.4 24 -0.15 25 -0.15 26 0.28 27 0.09 28 0.41 29 0.37 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.16 39 -0.15 4 -0.57 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.87 53 0.15 54 0.15 55 0.15 6 -0.84 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 6 10 13 14 16 17 18 rings 6 11 15 19 22 24 25 rings 6 27 31 32 34 35 36 rings 6 7 28 33 37 38 39 rings 39 1 0 1 0 0 0 0 1 5