161166 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 27 12 7 20 21 10 25 26 7 8 16 17 12 18 9 10 11 13 14 19 15 22 15 23 24 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 6 12 18 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 -0.5061 -3.2804 -2.5461 -3.5261 1.4263 -1.1729 -2.6079 -0.1662 1.2421 1.9686 1.7628 -2.7885 3.2821 3.0764 3.8359 -0.9314 -1.0642 -2.8661 1.1999 -3.312 -4.4818 3.8855 3.5091 4.8589 1.9928 0.4698 -3.4035 -0.8916 -1.5912 -0.3021 1.7305 -2.2502 1.1664 0.637 0.0812 0.1834 -0.9579 1.4478 -0.4368 -0.8297 1.5759 0.4372 1.5697 1.9687 0.2334 2.3501 2.105 1.3792 -1.7087 2.5622 0.5371 -3.0633 -2.3746 -2.2796 -1.4486 0.0979 1.8123 -0.1141 -0.2149 -0.4347 -0.4417 -0.7764 -0.2921 -0.0357 -0.1196 0.6197 0.4159 0.3321 0.5999 0.5568 -1.1744 -1.4269 -0.335 0.8094 -0.0728 0.6283 0.4719 0.9507 -0.0114 -0.5153 0.7858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002758E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.8007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13758077342571041883 10608611 8 18336540538680506269 10980938 120 18342457058436840004 11471102 22 18334860532484471760 11615757 297 17989488549669136952 12251169 10 18411141307745752077 12382932 28 18412825772133027571 12500047 106 17895467008491850973 12696612 119 18408040732189579772 12932764 1 18339095833968182157 13296908 3 18334577931936244012 13693222 15 18335423512354990539 13705890 14 9007055773275125132 13764800 53 16200159840981566319 14144814 61 18272929436101098500 14289901 80 18261956344310234968 15219456 202 18408324362970717441 15309172 13 17846780706322282239 15375358 24 18260822666338873469 15653759 3 18186802461072351120 15775835 57 18060696208286432220 16945 1 18341334405282628300 17834072 14 18188204416350807079 17844478 74 18259982669636217740 18175812 5 18333730199939433596 18186145 218 17846506954161045064 19049666 15 17899972729548177013 200 152 18200299022670451367 20201158 50 18334574594746629147 20279233 1 18334575715896623661 20361792 2 14418137330888044727 20645477 70 18200304408079522742 21730867 7 18410575080784849560 22169311 14 18187644661156637304 2748010 2 17766546964090877692 3248919 1 17458349662446670805 568465 68 18409453613205168144 69090 78 18335415721875211245 81228 2 17386850508826339085 8809292 202 18041843900433317920 9882013 296 18201161069461183635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 281.12 6.63 1.82 1.02 0.85 0.23 0.16 -0.69 1.78 -0.12 -0.1 0.51 0.15 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 25 35 16 46 64 7 51 54 44 41 48 69 24 43 28 31 23 63 8 66 45 18 27 19 21 50 33 4 39 60 62 55 3 2 42 38 47 58 57 22 67 11 34 53 32 30 26 68 9 40 12 59 14 56 52 65 13 29 17 36 61 37 15 10 5 6 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.1 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 19 0.15 2 -0.65 20 0.36 21 0.36 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.5 3 -0.57 4 -0.99 5 -0.9 6 0.06 7 0.33 8 0.42 9 0.09 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 12 anion 6 9 10 11 13 14 15 rings 15 1 1 0 0 0 0 0 1 7