69664867 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 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 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 15 15 15 8 14 16 27 16 12 13 6 7 10 9 12 8 17 11 11 18 13 19 20 21 16 15 22 23 24 25 26 1 1 1 1 2 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -3.4993 4.8312 3.9483 2.5546 0.1135 0.1278 -1.1177 -2.3132 -1.0813 1.329 -2.295 1.3703 2.5023 -4.6409 -5.6139 3.7843 -1.1496 -1.0841 1.346 -3.2006 1.4522 -4.3745 -5.118 -5.9148 -5.1466 -6.5085 5.6911 -0.7919 0.0151 -2.0672 1.1825 -0.1943 1.2112 -0.8567 -0.1362 1.9261 -0.8881 1.252 1.8345 -0.1619 -0.1951 -1.2848 -0.8451 -1.941 3.0107 -1.9711 1.8502 2.914 0.3546 0.486 -1.87 -1.9823 -0.8612 -0.4569 -0.4056 0.2014 -0.0244 0.1479 -0.1225 -0.0079 -0.2563 -0.2759 -0.029 -0.0997 -0.1624 0.1233 0.0356 0.2077 0.604 0.0638 -0.3459 0.0522 -0.1863 -0.2015 0.2159 1.1192 -0.5057 -0.2713 1.3072 1.0691 0.2191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427006300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.7878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410851105411300853 11543360 7 15647344051662587871 11806522 49 18407759231263463636 12032990 46 18410575063219917021 12251169 10 18202844374386630839 13140716 1 18197493137146469034 13288520 33 18339081493104133262 13690532 89 18409448072433624631 13740256 8 18334581295391801379 13760787 5 18339920519597991037 13862211 1 18411131450870031127 14115302 16 17676498275435012095 14252887 29 18131359587326252934 15196674 1 18411136892297825692 15536298 74 18271803557774801744 16945 1 18340758334077776884 17804303 29 18342740689023214972 18186145 218 17676477372319468061 18522853 276 18343300361932335776 19141452 34 18131349743714962823 200 152 18130779054224867893 20028762 73 18130505357556302455 20510252 161 18201717297827833824 20645477 70 18335419092696694183 20871998 22 18201166438006741254 21029758 27 18335143102609589525 21267235 1 18411987940579296038 21501925 9 18411974759050208560 221490 88 18190466150054433547 23402539 116 18343575240366670799 23463225 33 18411698751682871420 23559900 14 18334853952336182792 26918003 58 18333449863667068011 2748010 2 18339625772687454604 2871803 45 18187358814188003923 42 15 18411140247041602867 4463277 17 18410858763290601157 465052 167 18340212972326915943 5104073 3 18269830926650796064 7364860 26 18269832176682139288 83771 10 18409448085619232869 8809292 202 18260551164292301891 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.68 9.42 1.85 0.65 4.74 0.4 -0.01 -5.14 -1.4 -0.47 -0.05 0.2 -0.02 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 4 5 6 7 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 -0.15 12 0.16 13 0.4 14 0.28 16 0.63 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 27 0.5 3 -0.57 4 -0.62 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 16 anion 6 4 5 6 10 12 13 rings 6 5 6 7 8 9 11 rings 16 0 0 0 0 0 0 0 1 1