86531 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 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 16 9 9 9 7 16 10 25 10 8 9 10 11 12 13 17 14 18 15 19 15 20 21 22 23 24 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 4 8 9 10 3 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 1.2522 2.8592 1.3896 0.9529 0.9483 1.8225 0.6699 -0.8087 1.5478 1.2204 -1.6466 -1.3538 -3.0294 -2.7367 -3.5745 0.4866 -1.24 -0.7474 -3.6818 -3.1621 -4.6512 -0.3713 1.3178 0.1885 1.294 -2.1332 -0.7067 -1.1453 0.2637 1.6387 2.3646 0.195 0.0833 -0.961 1.5075 1.0405 -0.9786 0.9361 -1.0831 -0.1256 -0.8957 1.8748 -1.7513 1.6813 -1.9105 -0.2073 -1.4206 -1.5938 -0.5864 2.4822 -0.2904 0.101 1.6443 -1.6297 1.6984 -0.2619 -0.2168 -0.0563 0.3117 0.3736 -0.6286 0.6656 -0.4787 0.8151 0.2429 -2.2902 -1.1944 1.1241 -0.9243 1.3756 0.3591 -1.8645 -2.4351 -3.2983 2.0605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001520300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.9465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17489582320973025542 10922049 32 18120947367072837860 12326174 3 18059869362604513557 12423570 1 14715158435695212988 12932764 1 18337404819877060479 13134695 92 17916003690717405561 14344429 50 18335425634095208453 14648413 74 18333730217235619913 14817 1 17330819232917851742 15219456 202 18335419105771539161 15557651 10 17769665522032033809 15775835 57 17915738888835308401 16945 1 18337104579539309190 17990270 104 18411136896645559987 20201158 50 18410572843038543963 20511035 2 18270944821797355129 20653091 64 18410297986279467024 20711985 344 17194346784378764150 21501502 16 18410292553599232137 21524375 3 17626103409758875184 23419403 2 17244662786124082470 23552423 10 17240774999055539427 23559900 14 18118681012015990874 2748010 2 18113901585098205495 430814 3 18053660566587784728 528886 8 16443358545696357358 68419 9 17341499180253218044 7364860 26 18408045129914174813 81228 2 17336480639695645432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 289.84 4.11 1.87 1.51 3.08 0.38 0.49 -0.02 -0.49 -0.96 -0.21 -0.53 -0.23 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.44 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 9 10 7 6 2 4 5 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.34 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.34 20 0.15 21 0.15 25 0.5 3 -0.34 4 -0.56 5 -0.65 6 -0.57 7 0.48 8 -0.14 9 1.02 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 10 anion 6 8 11 12 13 14 15 rings 16 1 0 1 0 0 0 0 1 1