12035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 7 18 8 19 8 9 6 9 14 7 8 11 12 13 10 15 16 17 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 8 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -1.408 -1.3703 -2.6361 2.3902 0.732 -0.4109 -0.7835 -1.591 2.0401 3.0374 -0.1235 0.0842 -1.5662 0.5623 4.0468 2.9812 2.8275 -2.5265 -2.1411 2.1982 -1.5653 -0.8563 0.147 -0.1767 0.0695 1.5538 -0.8129 -0.1164 -0.4408 -0.2376 2.1575 1.7234 -0.393 -0.2028 -1.5059 0.1477 1.4597 -2.1315 -1.044 -0.973 0.7693 1.2616 -0.3405 0.503 0.5436 0.1315 0.1142 -0.9656 1.5171 0.8301 1.2907 -1.3188 -0.6189 -1.2063 -1.8634 -1.0877 -1.1912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002F0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.4368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13063296876676339405 12932741 1 18059568045353798272 12932764 1 18343581833078276786 20711978 78 16558479603742260310 20711985 344 18335137566254164073 21040471 1 17975126548419722696 5084963 1 18341907263841671818 54338 74 17967820461220120789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 187.06 3.89 1.81 1.14 2.81 0.76 -0.03 -0.42 -0.29 -1.84 -0.47 0.23 0.06 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 344.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 119.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 8 12 3 16 17 9 10 15 7 13 4 11 2 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.41 10 0.06 14 0.37 18 0.18 19 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.73 6 0.36 7 0.23 8 0.66 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 8 anion 10 1 1 0 0 0 0 0 1 2