67475004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 15 15 15 14 12 5 7 5 8 9 6 11 16 10 15 12 17 13 18 11 19 20 14 14 21 22 23 24 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 -4.842 -3.1294 1.7403 -0.3476 1.0939 1.7293 3.0889 -1.0642 -1.0208 3.8178 3.1174 -2.4539 -2.4104 -3.1269 3.8076 1.1794 -0.5577 -0.4806 4.9006 3.6522 -2.9214 4.4877 3.1035 4.3827 -0.1774 1.8203 0.7171 -0.2968 -0.3362 -1.3916 0.7091 0.7603 -1.3156 -0.2973 -1.364 0.7989 -1.277 -0.2197 1.8697 -2.2204 1.5616 -2.1457 -0.2645 -2.1719 -2.0771 1.5295 2.58 2.4004 -0.3849 0.9791 -0.4444 -0.0139 0.1036 0.7378 -0.3503 0.547 -0.6884 0.2629 0.8148 0.4331 -0.8021 -0.2414 -0.9528 1.172 1.0797 -1.1376 0.317 1.3051 -1.3316 -1.7401 -1.3987 -0.1873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0405963C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18261111859635539564 11471102 20 18040432188002119118 12236239 1 18411133632501992090 13296908 3 15647055953920049418 13538477 17 18341604966610653471 13581323 91 17988915652534580187 13760787 19 18336826493392463807 13760787 5 18410851067078335647 14144814 61 18412261718399456434 15279307 12 18410569600196265326 15342168 16 17387139865051882484 15442244 35 18266175024718805210 15669948 3 18131064982592249127 15775835 57 18410298025192544340 16752209 62 17989198235971516951 16945 1 17846773023095378783 1813 80 18044656387481348090 18186145 218 18114180830797115454 19026448 4 17095520686921193063 19422 9 18410855447306868850 200 152 18336256895151161607 20279233 1 15864069866560519026 20510252 161 17632578210849586569 20559304 39 18342171150990648010 20612939 158 18113623387434619740 20645476 183 18338234989520899015 20645477 70 17895465943145120426 21267235 1 18411706473686260634 2255824 54 18187081733390456010 22854114 111 18259985981150785856 23048698 100 18260265248086908571 23366157 5 18053113826173657607 23402539 116 17917698098913723079 23402655 69 18407755936923438012 23463225 33 18339920416044223230 23557571 272 17346880044362917360 23559900 14 17632577180242129324 23598291 2 18337959974026996212 474 4 17968944226860734772 5104073 3 18334293188473584753 537710 114 18342455958761863865 57096353 35 18339919441060098422 7364860 26 18413387618965844342 77492 1 18410852161783331962 9981440 41 17617371132125753152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.31 8.24 1.66 0.94 2.01 0.25 0 1.52 0.65 -0.82 -0.03 0.04 0.06 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 638.202 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.7 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 5 3 6 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.15 11 -0.15 12 0.19 13 -0.15 14 0.18 15 0.14 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 3 -0.62 5 0.31 6 -0.15 7 0.17 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 3 5 6 7 10 11 rings 6 4 8 9 12 13 14 rings 15 0 0 0 0 0 0 0 1 1