10241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 6 3 4 7 5 8 6 9 6 10 11 15 12 16 13 17 14 18 13 19 14 20 21 22 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 0 0.7235 -0.7234 1.1845 -1.1845 0 1.6358 -1.6358 2.5228 -2.5228 3.0005 -3.0005 3.4386 -3.4386 1.3169 -1.3169 2.8552 -2.8552 3.7354 -3.7353 4.5044 -4.5043 -2.7579 0.6656 0.6656 -0.6623 -0.6623 -1.5466 1.7058 1.7058 -0.9998 -0.9998 1.3906 1.3906 0.0523 0.0524 2.7427 2.7427 -2.0309 -2.0309 2.1918 2.1919 -0.1608 -0.1607 0.0003 0 0 0 0 -0.0003 0.0001 -0.0001 -0.0001 0 0.0002 0 -0.0001 0 0.0003 -0.0001 -0.0002 0.0001 0.0003 0 -0.0002 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000280100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.9385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.466 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852165888797924 10967382 1 18410575071783451783 11132069 177 18412257333200975968 11471102 20 18338793412636630349 12491281 212 18338809939254151592 13140716 1 18410575041724202769 13380535 76 18410572885645351459 13897977 150 18410008802100047989 14144814 61 18410011039635629952 14325111 11 18410855464433970912 14614273 12 18260822649396517821 15196674 1 18410856559639938980 15309172 13 18410864264932451179 15442244 35 18194964041606782216 15536298 74 18343582928352758052 15775835 57 18410579482709843364 16945 1 18410855455838612163 18186145 218 18343308037154977180 200 152 18130494289387643645 20510252 161 18272092742049023561 20645476 183 17896055389009922598 20871998 184 18055923331479409127 21267235 1 18410583885051334758 21501502 16 18410854369206514093 2334 1 18410575119033613637 23402539 116 18270107028206719980 23402655 69 18269541759873441805 23463225 33 18263078838539964370 23559900 14 18343590617035340830 25 1 18264488395124531189 2748010 2 18409732867367314197 335352 9 18050567343920209972 43471831 8 18335135371436620971 5104073 3 18410575084679099049 528886 8 18410851049202069201 53812653 166 18341890775383224816 54173680 148 18120657100039654858 69090 78 18343015631412547815 7364860 26 18125159338072565799 81228 2 17834102426863584315 8809292 202 18260555523631249459 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.24 5.25 2.16 0.61 0 0.6 0 -1.32 0 0 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 644.393 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.3 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 20 1 -0.57 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 4 0.09 5 0.09 6 0.4 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 5 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