68736 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 2 3 4 12 26 27 14 28 14 11 13 25 9 10 12 15 11 16 17 13 18 19 14 20 21 22 23 24 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 12 15 1 1 11 7 9 14 20 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 -3.2172 -3.3357 -4.247 -3.3713 3.4849 4.178 2.0115 -0.465 0.8851 -0.4521 2.0427 -1.6137 0.7531 3.3468 -0.6083 0.9987 0.9028 -1.323 -0.4521 2.0358 -1.605 -1.5018 0.7681 0.6711 2.102 -4.1255 -5.2103 4.3342 -0.1879 -0.5096 -1.2206 1.2428 -1.8364 0.0735 1.4105 -0.149 -0.7895 1.3318 0.0126 -0.8896 2.0555 -0.544 -0.2081 -0.8613 -1.8196 1.8554 1.4403 -0.0325 -1.9447 -0.8578 3.0935 2.0954 1.452 -0.2004 -1.0469 -2.2208 -0.0681 1.506 -0.7525 -0.4564 0.3453 -0.6879 0.009 0.1852 -0.1594 -0.2125 0.4382 -0.4942 0.3862 -0.0389 1.2723 -1.2503 0.2185 0.181 -1.3041 1.5341 -0.1981 -1.584 0.0356 1.4793 -1.0071 1.9985 -0.689 0.04 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C8000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -15.8805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18412824685638164088 10219947 1 18344148094061060694 10751810 167 18113623365137019061 10980938 120 18341330101794118656 11471102 20 18337387240264701188 11543360 7 16081381764396118046 12032990 46 18411139121243239118 124424 183 18334289834399485831 12916754 54 18271805791542716175 12932764 1 18342178916117445693 13296908 3 18409443691603938481 14144814 61 18343580750393044811 14251717 144 18340200881587574903 14252887 29 18060424603724868526 14993402 34 18272088313826776471 15375462 189 18408323267806954226 15536298 74 18201716318617501016 16945 1 18337385036782980432 18186145 218 18131634503729361195 20281407 28 18412542093975205208 20281475 54 18341613685557547638 20339313 130 18272377489885551080 20645477 70 18410848880322953023 20671657 1 18126570256251540156 20871998 22 18129670694727163334 22485316 2 18411978048831549006 23402539 116 18340197506270697094 23463225 33 18412825768001610142 2748010 2 18338499894440116644 7364860 26 18128813243145781480 8809292 202 18260269625075334313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 257.64 7.39 1.7 0.84 1.2 0.53 -0.17 -2.56 0.53 -0.43 -0.02 0.46 -0.08 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 498.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 2 5 4 10 7 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 1.24 11 0.33 13 0.27 14 0.66 2 -0.77 25 0.36 26 0.5 27 0.5 28 0.5 3 -0.77 4 -0.7 5 -0.65 6 -0.57 7 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 5 6 14 anion 4 1 2 3 4 anion 6 7 8 9 10 11 13 rings 14 2 2 0 0 0 0 0 1 1