59698791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 8 9 9 9 10 11 11 11 7 5 10 12 5 9 13 14 7 8 10 11 8 15 16 17 18 19 12 20 21 1 1 2 3 1 1 1 1 2 2 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 2.0414 0.7999 -3.9465 3.0116 1.5523 -1.129 1.0452 -0.322 3.4234 -0.5246 -2.5948 -3.3569 3.6131 3.2532 -0.7616 2.8593 4.4873 3.2626 -1.1008 -2.8065 -2.9531 -2.2799 1.512 -0.0723 0.6429 0.3985 0.0747 -0.8905 -1.0468 0.4668 1.3206 -0.0586 -0.0672 -0.0029 1.6694 -2.041 1.1459 0.6976 -0.5502 2.2338 -0.9776 0.7596 -0.0595 -0.3649 1.4424 -0.0078 -0.2173 -0.6067 -0.252 -0.4508 1.4504 -0.5562 -0.8207 0.4429 -0.6579 -0.3127 -0.4835 2.0994 1.5675 1.8172 -0.6699 -1.3817 -1.458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038EEE6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.7529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335976545155195796 10857977 72 18113899355709427149 10980938 120 18272370862529408815 11132069 177 18338221756599714710 11471102 22 18334585641655702601 11769659 78 14996268224074120032 12251169 10 18410581720973185203 12346645 44 17846494854905687586 12382932 28 18411415146038508443 124424 183 17458887298058073861 12932764 1 18059851740401261917 13296908 3 18187928322588154359 14252887 29 18260276234871825395 14350558 41 15213017137379931056 15219456 202 18263637385872248143 15775835 57 17418099814772000761 161256 15 18268430144558060742 16945 1 18410005563515320060 17844478 74 18113620062497085765 18186145 218 17632858633322185732 19026448 4 15719658935816590244 19026448 5 16200144409005595668 201361 129 17489312957788375930 20279233 1 17967248689836351303 20645477 70 18267291054812225991 20715346 28 18261668164973782999 20871998 22 18188495674677247695 23402539 116 16516223194966352479 2748010 2 18193264192266792788 276578 36 18202005438625280090 568465 68 18263937681538094553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 238.86 5.84 1.62 1.09 2.83 0.68 0.39 -0.26 2.83 -1.23 -0.18 0.32 -0.11 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 479.857 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 137.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 9 5 8 2 3 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 0.16 11 0.34 12 0.36 15 0.15 19 0.15 2 -0.62 3 -0.56 4 0.14 5 0.17 6 -0.14 7 0.18 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 6 2 5 6 7 8 10 rings 12 0 0 0 0 0 0 0 1 2