16195593 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 14 16 17 18 20 20 20 19 21 9 9 11 17 12 18 17 21 23 19 21 27 13 15 28 29 12 13 16 15 15 16 20 22 18 19 24 25 26 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 -3.3047 -4.9162 2.3752 2.3739 -0.2988 -0.7451 -2.6452 -4.128 2.2764 4.4523 0.7315 0.5053 2.0417 2.9041 3.1274 1.5969 -1.5483 -1.7551 -3.1173 4.0348 -3.9607 1.4167 -2.45 4.6534 4.654 3.6784 -5.0838 5.2409 4.629 2.5558 -1.7743 -2.6642 -2.6676 -1.0594 1.6868 -1.4311 0.3904 -2.075 -0.2869 -0.1935 1.1959 -0.6654 1.5775 0.2087 2.0608 -0.5585 0.798 1.3446 2.5537 -0.9961 3.1347 -2.4275 2.4263 2.426 3.5898 0.7352 0.345 -1.2821 0.0012 -0.0013 1.0994 -1.0958 -0.0012 0.0004 -0.001 0.0009 0.001 0.0001 -0.0007 -0.0001 -0.001 -0.0008 -0.001 -0.0003 -0.0008 0.0001 0.0012 -0.0006 0 0 -0.0018 0.894 -0.8948 -0.001 0.0013 -0.0017 -0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7200900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.174 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18118114999048709087 10608611 8 18410291397958026637 10616163 171 18412827997158435919 10967382 1 18338799017157332420 10980938 120 18412545426890977784 11471102 20 18338231677858247412 11578080 2 17241873303559901924 13140716 1 18266457611954811217 14178342 30 18339066091588975424 14223421 5 18410575076226183717 14289901 80 18411136939737599649 14790565 3 17977674425983679540 14866123 147 16542715617513869234 15042514 8 17183900269123064690 15196674 1 18410855490246070149 15442244 35 18266740177679187033 15536298 74 18341895207789532500 16945 1 18338517559360620869 17492 89 18411982429973309599 18186145 218 18041280946322124775 19591789 44 18339924917396542982 200 152 18201718500618895977 20510252 161 18343305902836079121 20645477 70 18412544327231852070 20691752 17 17458067023359762473 21267235 1 18411145748451883230 21421861 104 18187640267405087690 21501502 16 18410855430353651529 21709351 56 18408879638208075396 221490 88 18410019814201178498 2334 1 18410854347926843435 23366157 5 18113902628653841640 23463225 33 18410573946597069741 23558518 356 18261118452589654641 23559900 14 18198339559536872542 2748010 2 18337952294446077541 2871803 45 18336825389596073823 335352 9 17978510836820439165 33824 294 18337389447725066434 34934 24 18339073779432533772 350125 39 18410858775869710321 4214541 1 18410856529902436389 4280585 95 17838348380658084270 474 4 17823139093565516684 474229 33 18193838369349277288 5104073 3 18410856576941362273 6138700 20 18410300182204903134 7364860 26 18341896273210200460 9709674 26 18409736157465685371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.81 8.38 2.94 0.67 4.3 0.46 0 -0.13 0 -1.42 0 -0.23 0.23 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.9 11 0.31 12 0.31 13 0.13 14 -0.14 15 0.1 16 -0.15 17 0.43 18 0.4 19 0.54 2 -0.57 20 0.14 21 0.69 22 0.15 23 0.37 27 0.37 28 0.4 29 0.4 3 -0.52 4 -0.52 5 -0.62 6 -0.62 7 -0.55 8 -0.49 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 12 13 14 15 16 rings 6 5 6 11 12 17 18 rings 6 7 8 17 18 19 21 rings 21 0 0 0 0 0 0 0 1 59