57503811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 17 12 13 13 14 14 16 17 18 10 11 13 19 14 15 20 16 17 21 13 14 18 16 22 23 24 18 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 9 10 11 13 19 3 1 10 9 14 15 20 3 1 11 9 16 17 21 3 1 12 1 13 14 18 3 1 16 6 11 15 24 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 -3.0283 -1.7605 -0.6755 -2.2626 -0.9718 3.6863 1.9744 -1.1359 0.5792 0.3452 1.5966 -1.2954 -0.7883 -0.9941 1.6497 2.5601 0.922 -0.4009 1.0114 0.2299 2.1023 1.4914 2.1117 3.1875 -0.71 1.8547 -0.6293 2.0834 0.0598 1.5355 -2.8497 -2.9719 0.9205 1.4608 -0.2252 -0.2777 0.4407 0.7822 1.1417 0.3942 -1.4816 -1.5284 1.697 2.5512 -0.4701 0.5142 2.0627 -0.3364 0.2065 1.9105 2.8045 -1.2221 -2.7196 0.4192 -0.0625 -0.7932 0.8568 -0.5981 0.6376 0.0655 1.3617 -1.0706 -1.3599 -0.3834 0.1073 -0.1602 1.5001 -0.5541 1.5801 -2.2384 -1.7345 -0.9013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D704300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11.021 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18340486660379777581 10948715 1 18116135710525713229 12423570 1 12737796268957479169 13024252 1 15141226793561271192 13140716 1 17977387457800747963 13898156 1 16986587542565957736 141345 1 13221458471809876591 144361 1 18041282152907260929 14614273 12 18336542815160476358 14817 1 12505788036938829053 15881359 60 17895765104717515008 16945 1 18262230144296276207 20511035 2 17896895256916228902 22344851 262 18190181380637444059 22344851 341 17677880241339372257 2334 1 18337671914670365446 23419403 2 17608670313623995740 23559900 14 16883016782232253442 2748010 2 18189332368634585630 528886 8 18118674650425204815 5845 1 12532481550635925525 81228 2 17339599237098310994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.39 3.71 2.79 2.22 1.93 1.82 -0.34 -1.2 0.01 0.12 0.35 -1.18 -0.5 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 760.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.14 12 0.43 13 0.58 14 0.58 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 11 15 16 rings 8 9 10 11 12 13 14 17 18 rings 18 5 0 5 0 0 0 0 1 1