17231 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 12 18 40 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 14 15 36 16 37 17 38 17 39 18 1 1 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 1 2 1 1 1 2 1 2 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 37 38 39 40 -0.6305 -6.0369 -6.6649 4.1963 5.3745 2.8589 6.6989 1.717 7.8235 0.3881 9.1342 -1.8955 -2.7692 -2.2913 -4.0571 -3.5791 -4.4619 -5.805 4.4017 4.1199 5.146 5.4812 2.9228 2.6546 6.9597 6.5831 1.9278 1.6347 7.9602 7.5551 0.1991 0.4405 9.4482 9.0393 9.9243 -2.4576 -1.645 -4.7296 -3.8556 -6.9447 1.2036 -1.8852 -0.0316 0.4557 -0.5205 -0.1788 0.0935 0.8313 -0.9431 0.2218 -0.3496 0.75 1.5452 -0.4995 1.0843 -0.9605 -0.1684 -0.648 1.3069 0.8572 -1.3911 -0.8906 -0.5636 -1.0342 0.9348 0.4949 1.7083 1.2077 -1.3297 -1.7936 -0.6475 -0.1034 0.4858 0.0153 -1.1068 2.5216 -1.1338 1.7169 -1.939 -2.1997 0.6395 0.056 -1.1001 0.0615 0.1241 0.4499 -0.3347 0.3477 -0.3207 0.7714 -0.8118 0.3687 -0.3634 0.831 -0.6373 0.5572 -0.177 -0.4623 0.7224 -0.9567 -0.5035 1.1513 1.4749 -0.2052 0.3186 -1.3488 0.9723 -0.6798 0.6959 -0.9581 0.1279 1.817 -0.1779 -1.8395 -0.7919 -0.7234 1.4298 -1.2108 0.9399 -0.1423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000434F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.8039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.667 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10807932674269759302 10066227 49 18268713819265610182 10299344 5 13973963212738518412 106641 1 12895066332334121798 10968037 39 18113054939495843283 11315181 36 18260553324428665113 11524674 6 16559029411038130535 12091667 2 17822016389114199392 125118 31 7997679897490685502 13288520 33 18412824694797979649 13533116 47 14346057717075588696 13668630 136 18131636664920882958 13685833 64 17346880053163711880 13885169 127 17775289317928851497 13964095 4 18187361017722478717 14123256 10 18260267447664182010 1420 363 17418375792507122304 14251764 46 18411138030321532932 14729087 3 11818992989611408558 14849402 71 13038320624834836602 15048467 5 11746936490953541336 15183329 4 17530682092016811376 15461852 350 12757161189783736162 155225 1 13262671527043314335 15690457 1 16702015392002918254 15706992 2 13768207130845577271 15716309 27 15267340721954667592 18335252 98 15285366111259366521 18681886 176 18335416898606703216 20281389 69 8862946070083580746 20735858 18 14405186166745813956 21150785 3 17967816050868716174 21267235 1 18335423495607690113 22224240 67 12751234801110284596 22288116 15 15285645451516122219 2297311 6 18411135831562495889 23035841 295 16559030502059633902 23198884 109 16877660154099953699 23559900 14 18262513831250274889 246663 6 16988847177233382318 300161 21 14129059223256584720 3004659 81 18259981591842065064 33532 11 16845296004410842614 335352 9 18261384547874086517 4325135 7 18408323281087404022 5104073 3 12318916694587274878 5758199 1 12535622770427553668 59682541 35 13830122915196299238 636775 72 10665218255392408663 636775 8 18041006188970379115 8209 1 18259704498032338652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 24.16 1.28 0.89 42.77 0.04 0.02 8.09 8.68 -1.59 0.01 -0.25 -0.01 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 290 192 201 124 121 78 272 20 126 217 260 49 19 82 251 270 32 280 2 85 147 71 51 158 41 261 90 109 105 61 30 210 63 118 285 65 28 69 47 254 48 59 200 283 42 140 57 166 219 237 16 111 76 108 99 132 13 122 246 256 214 27 37 67 23 127 193 287 139 96 86 253 8 163 18 227 191 220 7 185 31 72 33 172 98 115 238 145 119 54 46 173 6 275 11 167 156 262 36 62 68 12 77 264 107 75 223 212 288 129 24 53 25 184 232 125 268 150 9 102 64 101 26 183 203 128 94 196 138 180 206 79 133 56 100 182 143 243 66 169 120 276 187 259 286 80 106 249 134 83 229 279 60 149 50 188 226 152 103 117 136 269 97 38 202 240 157 34 93 199 112 21 92 148 81 204 164 168 29 186 146 216 22 211 233 207 3 87 155 174 239 14 266 110 215 231 277 189 178 74 161 160 10 45 197 5 153 176 222 195 104 141 95 91 52 273 70 43 209 137 218 281 198 205 154 162 267 255 151 213 181 35 252 245 234 230 170 39 73 165 58 179 89 284 114 4 236 175 84 123 171 17 88 159 224 135 130 248 221 235 15 271 241 177 116 190 258 225 44 113 244 282 289 144 142 274 40 194 247 265 208 257 131 242 278 55 250 228 263 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.36 10 0.28 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.63 2 -0.65 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 40 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 12 13 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 1