156391 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 16 17 17 17 14 17 15 28 15 5 11 15 18 8 9 7 8 12 10 13 19 10 20 21 22 23 24 16 25 14 26 16 27 29 30 31 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 5 15 11 18 2 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 -4.6881 5.0783 3.0804 3.1415 1.6726 -0.5809 -1.0939 0.805 1.1681 -0.206 3.546 -1.4687 -2.4796 -3.3472 3.7333 -2.8427 -5.5181 3.6438 1.2016 1.8297 -0.5782 4.634 3.2107 3.1108 -1.0955 -2.8904 -3.4593 5.4377 -6.5525 -5.3049 -5.4576 -0.1815 0.7631 1.2333 -0.3998 -0.5832 0.3324 -0.929 0.4888 -1.8237 -1.9969 -0.0026 1.4004 -1.0854 -0.0133 0.6153 1.2271 0.9551 -1.3498 1.4581 -2.6692 -2.9753 -0.0263 1.0106 -0.6925 2.3786 -2.0491 2.101 1.4135 0.6414 1.7622 1.2902 -0.2526 -0.4703 -1.4314 0.384 0.204 0.2498 -0.1355 0.4154 -0.175 -0.344 1.8183 0.4582 -0.3012 -0.0899 -0.6004 0.2891 -0.0185 0.1536 0.7128 -0.3436 -0.6407 1.9433 2.0662 2.5497 0.7549 -0.597 0.4696 -1.1108 -0.1934 -0.7276 1.0226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000262E700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.4823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 17530686519848622396 10498660 4 18342177721948232560 11132069 177 18343576348172853315 12236239 1 18186237351124666464 12390115 104 17702679735395778745 12403814 3 17894342281406219573 12670546 56 16153979154371755349 13380535 76 18411700976133487467 13538477 17 18261668294197614426 13583140 156 16877951567636444137 13760787 19 17967249827396289859 14289901 80 15647054884494265678 14911166 2 18059858380378425228 14993402 34 18409732876015394484 15196674 1 18341894044143532623 15342168 16 16516544350845022524 15536298 74 18129943364736268759 16945 1 18272085032498252907 1813 80 17606388853779534514 18186145 218 17275385408599306986 19784866 240 12966864428933182764 20645476 183 18188211021620287086 21501502 16 18055919792679200955 21524375 3 18410856546997916074 23048698 100 17531243946310460504 23366157 5 18046918073507986415 23402539 116 18272083924412229350 23402655 69 18129655306334010885 23557571 272 17988650760695872031 23559900 14 18202290208211133390 2748010 2 18126004862698766519 296302 2 17603587430609572867 3060560 45 16773793684454724350 3071541 37 18340770342753816327 350125 39 18196937664952474094 4072396 5 18338218380818899315 4340502 62 17095247991073946443 4409770 3 15954137109249230518 449060 62 18341614780679405491 474 4 17531253906513979044 4990 188 17060623286797394653 5104073 3 18270962315869098171 537710 114 18412545405405812713 57096353 35 18273206487583137575 58051976 378 18342742900936484973 633830 44 17632568370752788161 69090 78 17060329747373724111 7364860 26 17914895340258262262 8272917 22 17530961346142229594 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 9.38 1.62 0.99 3.21 0.53 0.15 -3.52 -0.67 0.21 -0.17 -1.2 -0.2 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 715.958 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 11 9 3 7 8 2 10 12 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.66 16 -0.15 17 0.28 19 0.15 2 -0.65 20 0.15 21 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.57 4 0.2 5 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 6 5 6 7 8 9 10 rings 6 6 7 12 13 14 16 rings 17 1 1 0 0 0 0 0 1 1