21332696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 7 8 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 16 21 22 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 2 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 3.8474 -3.8475 0.6843 -0.6843 0.7151 -0.715 1.3719 -1.3719 1.5184 -1.5184 2.7636 -2.7635 2.9114 -2.9115 3.5359 -3.5359 1.0567 -1.0567 3.2709 -3.2709 4.6193 -4.6194 2.5754 2.5755 -2.3575 -2.3576 0.0301 0.0301 -1.2133 -1.2133 1.1989 1.1988 -1.2625 -1.2626 1.1325 1.1325 -0.1035 -0.1036 2.1835 2.1834 -2.2258 -2.2258 -0.1854 -0.1855 -0.0003 -0.0002 -0.0002 0 0.0001 0.0001 -0.0001 0.0001 0.0003 -0.0001 -0.0002 0.0002 0.0004 -0.0001 0 0.0001 0.0004 -0.0003 -0.0005 0.0002 -0.0003 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014582D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.1332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16537358789165167695 10608611 8 18410854364911832613 10967382 1 18410573985204237636 11471102 20 18194679268000379101 12173636 292 18338796826734652373 12346645 44 18337389443393045856 12390115 104 18270420376162809417 12403260 363 18338783572439267662 13140716 1 18335983073378794416 13380535 76 18410854364911923555 13583140 156 17095511903417777873 13897977 150 18337669698794158397 14144814 61 18409448102487794352 14325111 11 18410573993746770912 14415576 193 18410295796004330020 14897335 6 18339076094388218852 15196674 1 18410573989446476900 15442244 35 18338233739648245354 15536298 74 18342177778209490670 15775835 57 18410579482709628997 16945 1 18410575076078873799 18186145 218 18201449046965613456 20510252 161 18270405013296328737 21267235 1 18410582785539849895 21501502 16 18410851066376754415 21524375 3 18410570690911807946 2334 1 18410855494493220392 23463225 33 18335417937556161402 23558518 356 18188212116557054587 23559900 14 18200875081112089878 238 59 17396378799341257293 25 1 18265332815659430095 2748010 2 18410016537056508367 3071541 12 18267870479896028334 335352 9 18194401078684251646 474 4 18339080367918030553 5104073 3 18408604755557635177 58051976 378 18268146633461091500 633830 44 18271807878322004437 69090 78 18341327876906224295 7364860 26 18197216936431912790 7832392 63 18339641122794588093 9709674 26 18412831299830329854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.05 6.96 2.8 0.61 0 0.47 0 4.47 0 0 0 0 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 707.503 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.4 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 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.31 4 -0.31 7 0.31 8 0.31 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 3 6 3 4 5 6 7 8 rings 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 1