119205 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 8 8 8 8 8 8 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 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 9 12 12 19 25 20 26 23 41 24 42 8 9 10 27 11 12 28 29 30 13 31 32 14 33 34 15 16 17 18 19 35 21 36 20 37 22 38 23 24 23 39 24 40 43 44 45 46 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 7 8 10 9 27 2 1 8 7 11 12 28 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 37 38 39 40 41 42 43 44 45 46 47 48 3.9499 4.4876 -3.8221 0.0485 -4.2646 -1.8914 1.7182 2.3948 2.898 0.886 2.6322 3.7165 -0.4906 1.425 -1.5279 -0.6985 1.294 0.4644 -2.8023 0.177 -1.9729 -0.6526 -3.0247 -0.7962 -3.5111 -0.6372 1.0827 1.8742 3.2406 2.7003 0.7703 1.3909 3.4845 2.9243 -1.2928 0.1029 2.0499 0.5685 -2.1402 -1.4062 -4.8678 -1.8111 -2.7919 -3.1861 -4.4369 -0.091 -0.691 -1.6557 -2.3597 -0.7059 -2.3076 4.3965 -0.4237 3.9305 -1.7848 -0.607 -2.5865 -2.6063 0.5745 -1.1979 -2.0249 1.4723 -2.4383 -1.0861 2.5276 1.2296 -1.9007 3.3588 -0.5486 2.0612 -0.9559 3.1257 -3.2764 4.1336 -1.4984 -0.2911 -2.232 -3.6599 -3.6351 -2.7073 1.1721 0.2442 -3.1724 -0.7723 2.7107 0.4135 0.1848 1.8754 -0.8172 4.6375 -2.8878 -4.2239 -3.4831 3.392 5.0651 3.7818 0.0954 -1.3967 0.7908 -0.8294 -1.2039 1.1054 0.5272 -0.1659 1.0399 -0.4616 0.7643 -0.5866 -0.6573 0.8528 0.1654 -1.6569 -0.0379 1.8233 -0.0156 0.0439 -1.8379 1.9051 -1.0174 1.0155 1.7901 -2.052 1.3703 -1.0729 2.0183 1.1137 -0.0944 -1.4316 0.4124 1.77 0.9281 -2.3183 -0.7971 2.5317 -2.6222 2.6656 -0.5498 0.4423 2.5192 1.347 2.3373 -2.6435 -2.622 -1.859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D1A50000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17111300061511373633 104564 63 18201156529754669806 1100329 8 16826700796614598374 11582403 64 15074521304162835853 12156800 1 17483164471528279765 12160290 23 17984417439049380594 12293681 4 18337667499644997547 12788726 201 18123178022488120835 128993 33 17253690090073503593 13052359 8 17762329224496773442 14363568 33 18050578626910260880 14386348 128 17114092825330323017 14866123 147 17040906573917478322 151778 21 17544197542084864121 15210252 30 18261668263800716140 17138139 8 17047338819897266653 17357779 13 17988351594690502318 18785283 64 17758401059965517866 21641784 216 18265354888203259716 23419403 2 15960408220851771398 23559900 14 17824256236414182407 238 59 17476318031733938023 24893992 56 18265321830489153421 35225 105 17617123316195427751 6287921 2 17469326293275112871 6438718 38 17629752383897859527 6786 2 16895132794125054838 81228 2 18199178486877295362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 6.12 5.9 1.85 7.32 1.32 -0.05 -2.3 0.5 -6.08 -0.66 0.25 -1.06 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 13 6 232 240 200 203 88 45 196 93 168 219 258 207 122 95 218 198 1 48 250 28 161 193 40 142 112 202 188 99 248 146 113 224 105 167 44 201 170 24 92 252 20 256 242 69 46 130 176 243 32 247 42 173 82 149 5 235 227 185 259 223 228 205 179 90 14 194 204 220 182 47 56 2 79 210 222 260 234 191 229 23 7 166 197 165 238 97 60 253 126 195 87 15 54 251 209 241 19 246 221 261 206 192 217 71 152 184 135 145 158 8 190 117 245 151 35 257 21 169 225 114 128 57 178 157 39 214 186 148 83 41 213 108 84 38 208 230 91 70 31 120 244 127 155 264 177 3 30 36 74 226 129 43 159 51 172 153 81 231 58 100 237 199 115 239 78 89 183 180 107 123 249 162 263 143 101 119 68 65 27 236 103 163 175 55 96 160 17 233 189 33 150 121 211 111 53 118 187 147 131 75 216 181 116 144 137 156 133 262 72 18 140 52 136 102 22 132 9 254 109 16 64 80 124 77 106 164 12 141 25 134 154 174 37 10 94 34 98 67 139 110 212 171 138 50 66 4 62 255 104 63 11 29 73 49 85 76 215 86 26 59 125 61 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.43 10 0.14 11 0.14 12 0.66 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.45 42 0.45 5 -0.53 6 -0.53 8 0.06 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 12 rings 6 13 15 16 19 21 23 rings 6 14 17 18 20 22 24 rings 26 2 2 0 0 0 0 0 1 16