8007173 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 30 31 32 33 34 35 36 37 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 25 25 25 14 24 9 14 26 10 12 13 24 33 12 15 11 14 13 18 17 20 16 27 19 23 19 28 21 29 30 22 31 22 32 34 35 36 37 25 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 -1.0687 -2.9554 -2.6193 0.0826 -4.1907 2.039 1.0515 -2.0037 2.8357 0.2996 -1.0647 2.335 -2.158 0.7852 4.1114 4.9003 3.1363 -1.2412 4.4138 -3.4309 -2.5142 -3.6089 6.2649 -2.9897 -2.41 2.4126 4.4881 2.7694 -0.3958 5.02 -4.3292 -2.6528 -1.0555 -4.5994 7.0004 6.3122 6.5461 -2.8438 -3.5047 -3.6955 1.4414 -1.36 0.5084 0.8995 -0.5231 0.1665 1.2041 1.7183 0.3794 0.8587 1.0578 -0.3649 -0.6886 0.0507 3.0933 -0.4806 1.3752 3.6097 2.7507 -1.2559 -1.5128 -2.8839 0.3723 -0.521 0.205 3.7726 -0.7273 0.7816 4.6807 -0.8474 3.1544 -0.4487 -1.8576 -1.9128 0.2805 1.1528 -0.9919 2.4984 -0.3298 1.7212 -0.8729 -0.0676 0.6257 0.1405 -0.1178 -0.6584 -0.2124 1.5738 0.8254 -0.2768 -1.7565 -0.2655 -1.5668 -0.4551 -0.5083 -0.6031 -0.077 -0.1341 0.0758 2.6559 1.8333 -2.7683 -0.1929 -2.4345 -0.543 -0.6233 0.1057 -0.7922 -0.0045 0.837 -0.9072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A2E0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18196094331329832921 107951 10 18196651792055866501 11370993 70 18194119608018261164 11582403 64 15972356304520888009 11796584 16 18268429028373355502 12236239 1 17459193980034905436 12523318 42 18339912750155178810 12553582 1 18263081188087730275 12633257 1 17058667358860198759 12714826 92 18271254888276097897 12788726 201 18261689154341801815 13402501 40 18202847638636025407 14022347 108 18117543227897061187 14251757 5 18407763637905203653 14866123 147 18410862062437609259 15042514 8 18335427885127530939 15463212 79 18040996194296144192 15927050 60 17981602672724676437 16752209 62 18261942003910071717 167882 2 17398100561731049533 19784866 135 18409452522325750579 21452121 199 18121493828266793860 22849339 104 18339373975850155919 23366157 5 17035846630549515249 23557571 272 18340758342863267360 23559900 14 18271238336353341208 23598288 3 17968678067578957521 4015057 19 17417226780822818592 4921388 177 18411705344125621132 574716 61 17241053205329887022 57527295 17 16985446245502734597 602551 16 18410849937275109312 70634741 139 18341061770256123694 9709674 26 18271513299336854108 9862886 166 18343018874888322746 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.99 9.76 3.94 1.44 12.45 2.98 -0.51 2.26 2.27 -7.41 0.16 1.04 -0.29 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.34 10 0.36 11 0.09 12 0.18 13 0.12 14 0.63 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.57 25 1.08 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.12 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 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 11 13 18 20 21 22 rings 6 6 7 9 10 12 14 rings 6 9 12 15 16 17 19 rings 25 0 0 0 0 0 0 0 1 8