75192 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 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 9 10 15 9 15 24 10 15 25 7 8 9 10 11 16 17 12 18 19 13 20 21 14 22 23 26 27 28 29 30 31 2 2 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 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 -0.0345 0.4438 -3.7162 -1.8691 -1.6303 0.349 1.7492 0.4633 -0.5055 -0.2445 1.6671 1.3356 3.0547 1.4287 -2.4913 2.3899 2.2553 -0.5315 0.8803 1.1785 1.0885 0.9363 2.3582 -2.474 -2.0591 3.5711 3.6667 2.9847 1.8659 0.44 2.06 1.4475 -0.4942 0.2197 0.7431 -0.2275 -0.0526 0.5655 -1.4437 0.8044 -0.2557 1.9872 -2.3658 2.5909 -3.7469 0.2283 -0.0003 0.5716 -1.8942 -1.3578 2.0124 2.6413 -2.51 -1.9905 1.1919 -0.4941 2.6271 2.0092 3.6133 -3.6941 -4.2103 -4.4007 2.0965 -2.1522 -0.3516 0.9132 -1.2089 0.2303 0.1054 0.8791 1.1588 -1.1602 -0.4276 0.0397 -0.5731 0.6682 -0.2178 -0.5797 1.0798 0.9971 1.8915 -1.4078 0.2315 -0.9672 -0.0517 1.5954 -2.0907 0.3916 -1.2699 -0.9579 1.6706 0.7484 0.058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000125B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.9529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12119455 92 17604973991844538388 12423570 1 11506206524043473911 13024252 1 13626026176284753260 14817 1 14153449439885660182 16945 1 18336826403113364547 19765921 60 18271812387979636057 20473742 2 18041267812333193518 20645476 183 18123185977010204652 20820808 20 18338795727349917193 21524375 3 18200317739600363532 22344851 12 14603266754932328333 23419403 2 17680184890910348970 430814 3 18266445688851414293 81228 2 10949288118045392046 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281.12 3.54 3.19 1.52 1.23 4.14 -0.03 -3.01 -0.75 -2.66 0.63 0.18 -0.29 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 569.439 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 6 4 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 10 0.57 15 0.69 2 -0.57 24 0.37 25 0.37 3 -0.57 4 -0.49 5 -0.49 6 0.12 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 15 rings 15 0 0 0 0 0 0 0 1 5