68071 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 8 8 8 8 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 5 10 9 11 30 16 31 6 8 20 9 21 22 9 10 11 13 14 12 15 16 23 17 24 18 25 16 26 19 27 19 28 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 5 1 6 8 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 29 30 31 -0.2534 1.3306 3.7227 4.0603 -1.0082 -0.6225 1.7006 -2.4816 0.8497 1.1015 3.0895 1.8972 -3.4074 -2.9121 3.8786 3.2846 -4.7647 -4.2695 -5.1958 -0.7979 -1.184 -0.8074 1.4382 -3.084 -2.2131 4.9608 -5.4861 -4.6058 -6.2528 4.6831 4.9939 -0.8393 2.9414 1.9496 -2.7803 0.2935 1.5557 0.6192 -0.0157 1.8152 -0.6436 0.7437 -1.7871 0.5117 -0.8274 -0.4025 -1.6651 0.2273 -1.1118 -0.5845 0.4142 2.4195 1.4502 -2.7726 1.1472 -1.2398 -0.3162 0.6385 -1.7413 -0.8052 1.8134 -2.5124 -0.1084 -0.2756 0.0024 0.2241 0.3493 -0.4195 -0.063 0.1872 -0.2321 -0.0331 0.0225 0.0487 1.087 -0.8619 0.1247 0.1328 0.9377 -1.0113 -0.1115 1.4225 -0.0465 -1.495 0.0576 1.9071 -1.5843 0.191 1.6377 -1.83 -0.2284 0.071 0.2741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000109E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060416937271496799 10411042 1 18265332794796964970 10616163 171 18129100211544056047 10622 236 17986363742409537639 10967382 1 18409729603651040068 11471102 20 18335982051187244116 12107183 9 17911248213096640289 12236239 1 17989489631974372219 12553582 1 18264483997015294738 12670546 56 17917708020077504793 13134695 92 18407759244027429765 13140716 1 18049721021010613648 13167823 11 18272933830069114983 13533116 47 18342174509987545243 13544653 18 18260551086797858335 13862211 1 18408601432070891058 14251717 144 18410008866271278390 14576447 43 18199459051405374351 14739800 52 17131538548863901248 14790565 3 17975984477102320540 15042514 8 17545037105249465834 15196674 1 18410292480395039873 15375462 189 18272653463003874441 15442244 35 18340772546240577905 15536298 74 18343584053096125944 15848700 24 18335700520734472838 15848702 151 18341333305855643271 16945 1 18335706095554842588 17357779 13 17895181204356950469 17492 89 18341050834605503111 17818456 19 17844542006628848713 1813 80 18338812103928056142 18186145 218 17313104138015943603 19422 9 18201719548469752831 200 152 18272083929440399773 20281475 54 18343014497741687151 20645477 70 18260824916806816939 21065198 48 18273500074452031753 21267235 1 18412271609719993878 21641784 216 17822872878892589244 221490 88 18190466145759810555 22182313 1 18189033353317809100 2255824 54 18339083816549811980 22646028 1 18202281416307543963 22646028 28 18272086098024682183 23402539 116 18339356353599404682 23559900 14 18410008874903476154 2748010 2 18264193722024790308 2871803 45 18113897117778492170 33824 294 18336262431406061376 474 4 18193556889814141057 5104073 3 18343306959603347059 5281201 14 17676486138031143701 573450 72 17704072885210009851 602551 16 15410324585221225717 7064713 232 17632574899319459867 7364860 26 18340205292819661656 7970288 3 18264202513327895579 8272917 22 18410579512816663301 83771 10 18410292467246186035 84936 182 17841995786522367857 9709674 26 18262241122538964787 9971528 1 18411134736255885184 9981440 41 17476347783178444321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 9.67 2.32 0.84 6.57 0.39 -0.02 -3.29 -0.7 -2.99 0.19 0.81 -0.03 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 0.42 6 0.06 7 0.09 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 9 10 rings 6 7 10 11 12 15 16 rings 6 8 13 14 17 18 19 rings 19 1 1 0 0 0 0 0 1 21