238455 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 8 7 7 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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 7 6 12 13 8 16 5 7 8 18 6 19 20 21 22 9 11 10 23 24 14 25 26 15 27 28 29 30 31 32 33 34 35 36 17 37 17 38 39 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 4 5 7 8 18 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 1.2403 -3.6829 0.3345 0.1039 -1.2383 -2.446 1.2708 0.3141 2.4567 3.7725 0.4655 -3.7144 -4.8457 4.1038 0.6564 0.5223 0.6866 0.0919 -1.3256 -1.1984 -2.3769 -2.4414 2.5345 2.2515 3.7266 4.5779 0.4405 -3.0338 -3.4888 -4.7081 -5.7747 -4.8751 -4.8417 5.0876 3.3793 4.1352 0.7816 0.538 0.8341 2.0445 1.0195 -1.097 0.6635 1.2233 0.4361 1.5107 -0.7993 1.6752 1.8755 -1.6952 0.9654 0.3287 0.6781 -3.0288 -2.4026 -3.3975 0.7947 2.2787 1.2036 -0.6212 0.4795 0.7867 2.5356 2.7777 2.0244 -1.3979 1.6931 -0.0342 1.247 0.803 -0.7292 0.3913 0.8144 0.5435 -0.2439 -3.7793 -2.638 -4.431 1.0368 -0.0833 1.0526 -0.594 -0.0754 -0.5917 -0.0722 -0.2552 -1.0143 -0.2675 -1.286 1.379 -0.6426 0.6082 -0.9418 1.3489 0.3986 -1.6851 -0.3666 1.0194 -0.3081 -1.6882 -1.6505 -1.66 0.3533 -0.9957 -2.328 1.8309 1.7679 1.7491 -0.3071 -0.3573 -1.7366 1.0689 1.4164 0.0184 -1.7165 2.4079 0.6902 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003A37700000018 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18409169951831659980 12532896 13 18267297827716922148 12592029 89 18333727996710829648 12715332 25 18411411843672738472 12788726 201 17689428712866951586 13083527 12 18118101603214576291 14178342 30 18263664973217609537 14251751 93 18200029689318730375 15309172 13 18335704987289990253 15502708 68 18408884010062672148 15906896 17 18047474718617806574 16945 1 18263086521956849694 18915476 22 18117256091932051741 19784866 9 18341051822162657505 20197701 30 18338226158819977720 204376 136 18335424616151373869 20567600 347 18409169926257216983 20600515 1 17117183006738728184 20645476 183 18043261342952744244 20645477 70 18337103455181018133 20711985 344 17689709088347592386 21054139 6 18198609107837730871 21421861 104 18122635950560733825 21524375 3 18339640139363212989 23419403 2 17688081574673066418 23558518 356 17836071652115208037 23728640 28 18266450096242260018 298252 57 17489308628429660900 3060560 45 18334851753297558093 3250762 1 17407954852642421800 366044 4 18340485659673711084 474229 33 18263930011000829315 6138700 20 18266181630890482438 633830 44 18201453479335505197 7364860 26 18268429040582569479 81228 2 17543615891437731921 81539 233 18334292050439197493 9999458 23 16588022424661091168 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.02 6.55 3.49 1.26 5.15 3.6 0.16 -5.48 0.24 -2.21 0.13 0.13 0.32 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 664.484 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 24 279 251 220 277 107 168 191 211 19 196 204 66 239 124 60 106 208 247 201 238 221 22 274 268 259 59 134 232 234 166 148 190 126 185 104 81 245 177 269 110 237 109 87 280 10 260 246 189 178 122 162 79 71 195 243 101 186 281 73 233 69 163 145 194 4 286 223 216 180 127 271 138 213 235 176 250 212 37 254 170 165 272 146 89 207 53 91 135 202 276 139 264 68 83 6 85 192 197 115 120 1 114 121 227 151 267 217 261 117 125 152 210 198 142 175 164 26 206 278 282 113 23 12 161 171 128 222 96 248 188 5 262 63 156 2 141 133 27 200 111 130 52 92 32 9 256 78 228 118 283 181 240 16 72 57 184 209 158 129 173 159 187 18 199 88 74 253 172 86 97 39 56 154 255 13 252 182 49 205 77 242 225 214 93 263 215 265 102 31 112 131 241 132 38 140 167 147 174 34 179 47 67 65 84 8 183 64 155 95 70 123 224 119 21 136 76 80 275 98 42 55 266 150 100 231 90 144 160 99 218 45 249 219 17 137 48 153 44 143 40 30 270 108 226 51 244 157 35 82 193 36 203 169 105 46 103 11 94 116 3 50 273 258 20 257 58 14 229 75 149 285 54 28 236 7 43 284 230 15 29 41 61 25 33 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.57 11 -0.15 12 0.27 13 0.27 15 -0.15 16 0.16 17 -0.15 2 -0.81 27 0.15 3 -0.62 37 0.15 38 0.15 39 0.15 4 0.2 6 0.27 7 0.45 8 0.17 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 14 hydrophobe 1 2 cation 1 3 acceptor 6 3 8 11 15 16 17 rings 17 1 0 1 0 0 0 0 1 5