689043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 8 19 9 20 13 21 13 6 7 11 8 14 10 15 9 10 16 12 17 13 18 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 11 5 17 12 18 13 2 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 3.319 4.0965 -4.5229 -4.0902 0.0725 1.035 0.463 2.3879 2.7784 1.816 -1.338 -2.3077 -3.7095 0.7426 -0.2423 2.1076 -1.5669 -2.1467 4.2003 4.1772 -5.4698 -1.7785 0.8849 0.9658 -1.1869 -0.125 -1.127 1.2122 -0.7918 0.5453 1.5473 -0.4746 0.3952 -0.0669 -2.1734 2.0284 2.5925 -1.5038 1.4238 -1.3667 1.8522 0.7109 0.1936 0.0508 0.3589 -0.2597 -0.1066 0.0177 -0.1779 0.0705 -0.0005 -0.1248 -0.1627 0.1047 0.0361 0.0756 -0.3015 -0.187 -0.427 0.4033 0.2149 -0.0117 0.3286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A839300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.6032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412265021176552998 10980938 120 18410011044025373774 11062470 55 18272089404869723785 11471102 20 18408881823882016612 12032990 46 18337392638943783110 12346645 6 18342740710956779662 12932764 1 17346587599786472741 13380535 76 18335702796809125162 14144814 61 18413108359780516017 14251717 144 18408600379001959303 14325111 11 18411419527205616253 14576447 43 18199175373047286799 15219456 202 18187636964628010213 15442244 35 18267587905397049569 15501101 241 18260266343403952092 15536298 74 18342739607007733550 18186145 218 17967811626635825739 200 152 18272642477099887159 20279233 1 17095241436537016995 20645477 70 18410571747737792927 20871998 22 18126004858715295510 21501925 9 18337099090987966450 22485316 2 18409164407287330639 23402539 116 17274819164432577013 23402655 69 18412259528330223461 2748010 2 18192697961406879940 449060 62 18411420635455053572 4990 188 18060151950489470156 5104073 3 18411419505725655379 581208 293 18334855047668835764 77779 3 18410857663947525075 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 7.78 1.51 0.61 5.93 0.1 -0.01 0.08 0.47 -0.89 0 0.04 -0.01 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 514.004 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.53 10 -0.15 11 -0.18 12 -0.14 13 0.71 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 20 0.45 21 0.5 3 -0.65 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 6 5 6 7 8 9 10 rings 13 0 0 0 1 1 0 0 1 10