5160 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 8 8 8 8 8 8 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 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 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 31 31 31 10 14 8 20 20 26 31 30 62 30 9 17 18 9 10 32 33 34 35 36 12 13 37 38 14 16 15 39 40 19 24 25 21 41 42 43 44 45 46 47 22 48 23 22 49 50 27 51 52 26 53 28 54 29 30 55 56 29 57 58 59 60 61 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 2 9 10 32 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 -2.5951 -0.3572 0.6642 3.6247 5.4972 4.0464 -2.4225 -1.5036 -1.2833 -2.7454 -1.0137 -2.4982 -0.5392 -3.226 0.9624 -3.1569 -2.4738 -2.3609 -4.6126 0.66 -4.5434 -5.2713 1.7842 1.6075 1.7053 2.9953 3.1653 3.093 3.738 4.2549 2.8048 -1.6348 -0.3489 -1.1074 -3.6555 -2.833 -0.5832 -0.5913 -0.9158 -0.9853 -2.6025 -2.591 -1.5717 -3.3423 -2.3845 -1.4612 -3.2353 -5.1944 -5.0566 -6.3512 1.7245 1.6156 0.9809 1.214 3.2641 3.3078 3.6715 4.8193 3.4705 2.1213 2.2782 6.1964 -0.229 -1.5594 -3.5237 0.3193 -1.545 0.1138 -3.435 -2.2978 -2.7074 -1.4326 2.0534 2.0201 2.5632 0.8825 2.5559 3.1433 -3.303 -4.8484 0.8683 -2.3067 3.1291 1.9915 -1.3797 1.4267 3.6789 1.4205 -1.999 3.6727 2.5435 -1.022 -0.7938 -3.1861 -3.2748 -1.7857 -1.9522 -1.197 2.6878 1.0612 3.5806 1.9548 4.0372 -2.2523 -3.6969 -3.8348 -4.9718 -5.3427 -5.3841 -0.0069 4.004 1.9814 -0.4668 -1.0925 0.5808 4.5636 -2.8833 -2.3037 4.5467 2.5443 -1.5822 -0.5457 -1.2002 -0.9042 -0.1604 0.817 1.4629 -2.1392 1.7933 2.3467 -1.6187 0.3819 -1.0762 0.586 0.5242 0.6799 -0.8504 0.331 -1.0017 1.18 -3.0763 -1.2402 0.482 1.3412 1.3311 0.9821 1.7508 -1.5062 -0.6371 -1.6462 1.5733 -0.777 -1.2816 1.9403 -2.4923 1.0121 -1.1854 -1.6495 0.268 1.6551 1.3118 0.7198 -1.0212 -1.6487 1.4534 -3.3645 -3.5584 -3.4808 -0.1528 -1.625 -1.6275 0.206 1.7194 1.0976 1.145 2.795 -1.7696 -0.2409 2.2122 0.5307 -0.4923 -1.3878 -2.8588 -3.3114 -1.6222 2.0441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000142800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18263940989370190603 10032420 55 14438399543703769964 1100329 8 18259989253673084472 11513181 2 17629182837043840487 11578080 2 16629974355105977634 12156800 1 17631441431400257798 12788726 201 18052260892780799911 14117953 113 17974285417840465189 14840074 17 18041843896391915688 14955137 171 18042412322481309210 15840311 113 16114290899721858777 18336668 15 17313948498890941472 19319366 153 17678203549745880462 2132832 1 18193816348909746726 21796203 349 17681305207856059952 23558518 356 18048332324549635588 23559900 14 18129962125322827148 25019877 29 17630304373485580127 445580 8 18190184481672182744 463206 1 17968387779514271080 474144 1 17896616002453856688 57091435 65 17970924253680424368 5895379 119 18343021112112668422 6287921 2 17550115762300483929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.77 9.26 6.35 2.59 0.54 2.68 0.65 -3.99 -3.15 -3.23 1.92 2.36 2 -5.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 178 8 243 73 206 215 35 222 263 93 284 280 228 25 140 265 64 262 104 63 157 273 54 227 238 187 218 110 148 256 139 102 75 266 92 153 249 111 239 34 162 69 42 230 285 250 15 159 113 116 38 247 121 163 182 26 151 88 211 260 183 89 128 170 114 176 267 180 108 136 199 201 9 198 56 122 61 11 138 191 251 194 281 255 107 141 269 74 221 23 261 200 51 205 203 90 167 195 277 190 6 188 149 233 28 216 196 131 184 177 99 275 87 57 105 202 143 244 10 145 283 17 33 207 101 179 118 84 171 181 103 175 47 43 259 29 234 21 46 97 127 264 24 254 31 164 204 27 271 226 245 91 100 96 235 62 2 45 147 241 214 49 223 94 258 135 40 115 231 210 112 32 20 72 276 76 150 268 193 52 197 81 18 155 237 185 173 146 209 117 225 156 79 137 119 16 282 58 3 133 106 242 4 154 144 217 70 246 77 60 67 65 71 158 123 212 78 82 50 55 13 192 132 142 125 41 109 129 53 257 208 172 166 37 220 213 66 12 5 236 7 48 248 152 68 30 224 189 169 168 44 219 186 274 36 165 278 272 134 86 270 80 14 252 83 161 22 95 124 279 98 85 229 19 174 130 120 59 240 253 232 39 126 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.36 10 0.28 11 0.14 12 -0.14 13 0.14 14 0.08 15 -0.14 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.43 20 0.66 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 0.08 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 0.28 4 -0.36 41 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.57 62 0.5 7 -0.81 8 0.28 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 30 anion 6 12 14 16 19 21 22 rings 6 15 24 25 26 28 29 rings 31 1 0 1 0 0 0 0 1 1