9215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 5 4 6 7 5 6 8 9 10 15 11 16 12 17 13 18 14 19 13 20 14 21 22 23 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 0 -1.2147 1.2147 -1.1671 1.1671 0 -2.45 2.45 -2.3731 2.3731 -3.6415 3.6416 -3.6026 3.6025 0 -2.49 2.4901 -2.3692 2.369 -4.594 4.5941 -4.5265 4.5265 1.3612 -0.7157 -0.7158 0.6886 0.6886 -1.4089 -1.3867 -1.3867 1.3844 1.3845 -0.6676 -0.6676 0.7208 0.7209 -2.4982 -2.4737 -2.4737 2.4729 2.473 -1.1883 -1.1882 1.2917 1.2918 0 -0.0001 -0.0001 -0.0001 0 -0.0002 0 0.0001 -0.0001 0.0001 0.0001 0.0001 0.0001 0 -0.0002 0.0001 0.0001 -0.0001 0.0001 0.0002 0.0002 0.0002 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.2008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.358 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852165888655012 10967382 1 18410575063235832134 11132069 177 18411694391826809816 11471102 20 18410288112223181582 12032990 46 18410580586516373475 13221675 6 18410573985156888290 13296908 3 18410576184174914563 13380535 76 18410573989446827687 14144814 61 18410573976566804442 14325111 11 18410855464428566240 15196674 1 18410855460128174791 15219456 202 18411699885058300279 15309172 13 18271815622322131475 15442244 35 18194965141108048874 15536298 74 18342738516244204962 15775835 57 18410860957686359140 16945 1 18410575084663124390 17844478 74 18040721355049070061 18186145 218 18186518778535139502 18522853 276 18413668015235701496 200 152 18059846286436192303 20201158 50 18411700967390299203 20510252 161 18272934903573556081 20645477 70 18340483378993517943 21267235 1 18410583880756529863 21501502 16 18410856563934769863 21501925 9 18409719664996581482 2334 1 18410575119022817287 23402539 116 18271515451057038166 23402655 69 18341325613600871373 23463225 33 18408603647630034772 23559900 14 18341890750140967474 2748010 2 18410575088958052879 3312278 4 18412266150821419825 335352 9 18050285873227904118 474 4 16951980668076064612 5104073 3 18410856568229731659 528886 8 18411132537095362746 53812653 166 18343297098026229344 57096353 35 18338797939109972743 69090 78 18343297072361913999 7364860 26 18343865502941407750 8809292 202 18261116300246959355 9709674 26 18411423924925716454 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 6.53 1.7 0.61 0 0.01 0 -0.11 0 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 643.607 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 4 0.31 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 6 1 2 3 4 5 6 rings 6 2 4 7 9 11 13 rings 6 3 5 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1