5460995 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 16 17 17 18 18 19 20 20 20 11 38 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 13 36 14 37 15 39 17 40 18 20 41 42 19 43 19 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 10 8 35 12 13 36 1 1 13 12 37 14 39 15 2 1 15 14 40 17 43 19 2 1 18 16 44 19 17 45 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 9.3366 8.4607 3.8091 2.5187 4.8813 1.4609 6.1232 0.2317 7.179 -0.8194 8.3665 -2.097 -2.7413 -4.0159 -4.6679 -8.8024 -5.956 -7.9002 -6.6134 -8.7544 4.2411 3.5508 2.7664 2.1004 4.4463 5.1766 1.8931 1.169 6.5548 5.8228 -0.1413 0.5248 6.7511 7.5321 -0.5005 -2.7188 -2.1226 10.1063 -4.6487 -4.0641 -9.827 -8.6006 -6.5197 -8.3195 -6.0287 -9.464 -7.7579 -9.0214 2.0703 1.1813 -0.7864 -1.1061 -0.031 -1.804 0.3102 -2.177 1.054 -2.8309 1.4366 -2.4571 -1.297 -0.9058 0.2526 1.1813 0.5499 2.0057 1.7056 1.6478 -1.7244 -0.1937 -1.7387 -0.1748 0.8955 -0.6361 -2.7066 -1.1419 -0.6132 0.9196 -1.2869 -2.8871 1.9723 0.4195 -3.7382 -3.0728 -0.6706 2.3006 -1.5231 0.8855 1.3002 0.108 -0.1038 2.9013 2.3607 1.0731 1.5119 2.7067 0.4505 -1.4469 -0.1806 0.5807 0.6119 -0.2773 -0.2169 0.5541 0.5956 -0.2974 -0.253 -0.4743 0.1034 -0.0607 0.5132 -0.2522 0.2803 0.6189 0.8496 -1.699 -0.5517 -1.0675 1.442 0.9822 1.0064 1.4778 -0.7275 -1.1022 -0.6232 -1.0786 1.0677 1.3372 1.0124 1.4157 -0.8095 -1.1212 0.7413 -0.1124 -0.6987 1.1589 0.1225 -0.184 -0.3772 1.0697 1.4898 -2.3031 -2.1319 -1.7839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053540300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.0686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 143 18040710317927631677 10669705 176 18201720643961188071 10753850 27 9871742486535879407 11273773 42 18201714047254632263 11973863 73 9943536228253717943 12838862 33 18338785767352458193 13530399 1 17969228996848138684 13668630 136 11167939143391352211 14026016 60 15338570328034409348 14428016 204 18259707787555398607 14428016 86 18342461413270297971 14931854 50 17346601841739791035 15350500 55 18114178602046673109 1577012 14 18411132541475330154 15778101 99 18411702123037649994 1768 4 18341905074141574625 1818759 1 10231754500317332877 18643901 69 11455892460409853915 2026 5 9871480807000379372 20526848 3 18410858754373638610 20609170 114 17676774292721743427 20621476 66 18408325510280990318 21095123 293 17894918442737702644 21130971 5 13254497822486126797 21130990 3 11311759710550796221 23524908 199 17846506886116938870 25242607 90 10665233678186444596 270888 7 18412545396921678539 2835820 33 18261680368163456987 306946 40 17168133509299959829 5283384 27 18260824857573781535 54039377 194 9439403540361830658 5470011 282 12679168440701006594 5719381 82 10087641498437872509 6327066 14 18342738520297138031 9953998 17 15791734122457183899 9980921 7 18260261963502440813 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 34.8 2.92 1.02 17 1.18 0.28 -39.63 4.97 -0.58 0.15 -0.75 -0.38 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 753.041 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 18 103 231 80 405 17 224 265 33 546 377 39 64 35 535 46 87 127 355 332 203 29 306 65 323 312 6 122 34 408 233 304 315 303 226 23 90 364 268 451 488 427 341 373 4 52 51 396 8 71 519 295 333 399 349 42 521 336 152 7 88 526 94 346 456 174 205 440 113 25 272 61 48 388 157 9 142 123 236 12 243 277 221 31 251 502 187 36 432 391 137 492 438 37 463 13 339 300 452 11 99 512 159 372 418 180 41 468 390 516 58 185 60 466 534 527 192 210 149 102 74 2 330 483 175 30 120 514 121 135 246 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.65 10 -0.29 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.29 19 -0.15 2 -0.57 35 0.15 36 0.15 37 0.15 38 0.5 39 0.15 40 0.15 43 0.15 44 0.15 45 0.15 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 11 anion 20 0 0 0 4 4 0 0 1 1