1615 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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 9 14 11 14 4 13 22 5 7 15 6 16 17 8 10 18 19 20 9 21 11 12 23 12 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 4 3 5 7 15 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 26 27 28 29 2.6863 3.6196 -4.1201 -2.7424 -1.76 -0.329 -2.4574 0.4572 1.7745 0.2156 2.3075 1.5527 -5.0573 3.8528 -2.6344 -1.8689 -2.0409 -3.0865 -2.5881 -1.4352 0.0563 -4.321 -0.4011 1.9764 -4.8574 -6.0656 -5.0999 4.181 4.6526 -1.6006 0.4403 0.0651 0.0357 0.4404 0.4759 -1.3647 -0.6728 -0.5911 1.6665 0.5743 1.7223 -0.2511 -0.9401 0.7578 -0.2445 1.4279 -1.6266 -2.132 -1.4445 -1.5987 1.0001 2.5573 2.6382 0.3085 0.0253 -1.323 -1.4766 -0.9838 0.2939 -0.5847 0.3339 -0.1658 0.9583 0.5369 -0.7086 0.6546 0.252 0.0244 -0.2496 -0.3763 -0.7309 -0.2382 -0.9865 1.8112 1.3506 -1.5651 0.0629 -1.0899 1.0528 0.6891 -0.0675 -0.7722 -1.6509 -0.4023 -0.9453 -1.136 0.5099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000064F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.0659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 15647595771670095943 11401426 45 18335699464225415016 11471102 20 18333449854449392268 13571099 22 18408888442421338393 13690532 89 18343301453275944063 14115302 16 17988643038513043247 14251717 144 18408323289334388474 14350558 41 17703796902847643854 14576447 43 18341327881079904903 14911166 2 18187372029876116278 14943859 89 13984666953338233721 14993402 34 18341618117758010446 15477762 27 18410013238674534238 15757776 16 18408039593980950618 16945 1 18188505643729027392 18186145 218 17676200291062581241 19422 9 18342178903617613643 200 152 18341612598709191312 20201158 50 18186526496665100114 20645477 70 18411139142839674447 21119208 17 18411136944085177783 21256008 61 18412544323005397864 21267235 1 18340216214684183478 21524375 3 8142082061335522024 21637258 2 16773238379949265526 221490 88 18118974821568855859 22485316 2 18201715176087290647 23402539 116 18272084946551265284 23402655 69 18334011688017362869 23559900 14 17775000224159744240 25 1 17822006493530486067 2748010 2 17757575292753101712 3060560 45 18259980483181469814 4047638 21 14345797149513754212 4072396 5 18041546015003955840 4990 188 17603302661524769659 522135 26 18335136497123610527 7364860 26 18130220587769307104 93112 12 18336826489450475983 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 7.85 1.51 0.86 6.17 0.18 -0.04 -2.02 1.87 -0.83 0.12 0.26 -0.01 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 570.924 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 154.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 24 6 17 9 20 10 21 25 16 23 13 8 11 7 12 15 18 22 2 5 3 14 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.27 14 0.56 2 -0.36 21 0.15 22 0.36 23 0.15 24 0.15 3 -0.9 4 0.27 5 0.14 6 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 9 11 14 rings 6 6 8 9 10 11 12 rings 14 1 0 1 0 0 0 0 1 1