54691570 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 35 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 15 15 15 16 16 16 17 17 18 19 19 21 22 24 24 24 18 10 14 14 16 13 36 20 23 11 20 25 12 23 30 11 14 11 13 18 19 17 21 22 24 23 26 27 20 28 21 22 29 31 32 33 34 35 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 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 2.1289 -2.8803 -1.2099 -4.3754 -2.5792 1.5268 -2.0019 1.6446 -1.4998 -2.9162 -2.1275 2.4414 -3.6219 -1.8255 4.0173 0.4059 -3.5068 2.753 2.9179 -2.659 3.5412 3.7056 1.2611 4.8595 -1.4148 0.2603 0.9062 -4.0192 2.7287 1.3298 3.7863 4.0699 4.2236 5.4821 5.5378 -4.7932 1.0283 -1.6233 -3.7051 0.8902 3.4579 -2.9414 1.2274 -1.3944 -1.1291 -0.0356 0.0293 -0.3562 1.0761 -2.075 1.6486 -3.4404 2.2425 0.7856 -0.4957 2.3718 1.788 0.5068 -2.5768 2.7203 1.2468 -3.0019 -4.405 3.1372 -1.3417 -1.2325 2.6822 0.3886 3.4761 3.2073 2.3121 1.7397 2.7504 -1.1972 0.2578 -2.2226 1.374 -0.9886 1.2372 0.7754 0.9422 -0.5753 0.5548 0.2357 -1.091 0.0864 -0.8955 1.0564 -0.4363 0.9738 -1.0678 0.8026 0.4081 -1.6335 0.1541 -1.501 2.0646 2.0477 1.1856 -0.7736 -1.7111 1.7292 0.977 -2.6508 -1.9726 -0.7428 -2.2579 -2.447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034286F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.9457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17988923417904257116 10498660 4 18339920523328663412 11370993 70 18408880746050953700 11582403 64 16339150235715397578 11640471 11 17459172131604388002 12788726 201 17754447172965466618 13617811 41 18265029428704626869 13947920 24 17908433794258922928 13965767 371 17458612402987013862 14123250 116 18341899554396558909 14468879 13 17749668507032345637 14713325 29 17974877239049379274 14957384 54 17822279211121549540 151778 21 18050303478462906905 15475509 35 12388942559000026989 20465049 17 17767433208642888195 21315764 21 17758386379831207497 21860390 5 17693088566053154471 21864079 5 18333455356534516108 22749437 52 18336256877543888196 22907989 373 18193562404562374006 235170 7 16988564653657209676 238 59 17560796662833870270 469060 322 17679883766569152331 474 4 18191021197389245391 5048184 11 18408044008975378332 56633871 153 8502659207806145221 6034566 193 18114475538557970845 7808743 9 18190182476080769660 84936 182 18270109089870442115 9981440 41 18335409214298684178 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475 8.56 4.43 1.96 4.03 2.06 -0.49 -7.19 4.42 -2.21 -0.68 0.86 -0.91 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 986.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 127 180 264 18 20 192 122 62 228 128 6 254 32 8 51 211 154 5 45 173 193 163 263 113 206 65 197 4 61 141 29 269 31 258 75 103 124 53 218 148 13 244 237 208 158 198 44 16 130 49 17 15 143 108 221 239 57 185 28 36 102 177 95 34 39 78 43 55 199 162 179 135 243 167 12 150 80 74 93 125 168 257 77 184 27 186 107 181 22 83 248 41 120 121 21 209 40 176 238 132 217 11 266 242 56 220 190 112 155 106 222 30 58 109 50 69 85 19 110 203 212 201 111 117 216 100 91 205 101 164 261 175 191 246 81 142 265 226 116 188 118 260 38 156 166 99 42 234 195 76 2 82 149 247 84 134 240 236 268 251 200 48 14 215 171 88 207 153 92 214 90 250 233 259 79 37 140 7 194 23 241 97 225 267 229 119 245 145 123 86 73 147 3 66 89 139 94 63 144 235 104 136 52 230 253 169 71 59 204 35 255 9 33 54 70 60 165 232 137 105 87 10 47 172 114 126 151 182 25 131 72 98 170 178 64 227 213 146 183 46 219 68 152 210 157 96 138 115 160 174 67 129 161 24 133 256 159 189 26 196 223 187 224 249 231 202 252 262 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.11 10 -0.01 11 0.29 12 0.12 13 0.12 14 0.43 15 -0.14 16 0.29 17 -0.14 18 0.11 19 -0.15 2 -0.08 20 0.62 21 -0.15 22 -0.15 23 0.57 24 0.14 25 0.37 28 0.15 29 0.15 3 -0.29 30 0.37 31 0.15 32 0.15 36 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 2 9 10 11 14 rings 6 12 15 18 19 21 22 rings 6 7 10 11 13 17 20 rings 24 0 0 0 0 0 0 0 1 27