159755 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 7 12 4 20 21 4 5 13 14 6 15 7 8 16 17 18 9 10 19 11 22 11 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 4 2 3 6 15 3 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 0.3229 -3.6902 -1.36 -2.3592 0.0786 -2.4581 0.8422 0.6099 2.1695 1.9373 2.7169 1.1903 -1.5861 -1.483 -2.0649 -1.5266 -2.6831 -3.2471 0.0115 -3.6611 -4.3453 2.8349 2.3635 3.7503 1.5062 2.0384 0.6132 -1.8129 0.7659 0.4504 0.3649 0.5712 -1.044 -0.568 1.8369 -0.4387 1.9662 0.8283 -2.9202 1.3322 -0.3998 1.057 -1.3305 -1.7885 -1.0993 2.7301 1.7286 0.7542 -1.2758 2.9527 0.9304 -2.9703 -2.9236 -3.829 -0.3678 -0.1176 -0.8207 0.3475 -0.3782 0.9324 -0.1756 -0.1822 0.2334 0.2268 0.4347 -0.1325 -1.4381 -1.5049 1.1459 1.4291 0.1608 1.6916 -0.338 -0.4512 0.6632 0.4143 0.3842 0.7535 0.9151 -0.8257 -0.3331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002700B00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.0604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18411979174028526270 10219947 1 18410572885740316504 11471102 22 18262810669097682457 12423570 1 10369886206265297830 13380535 76 18335415794594249611 14251717 144 18412252944166360295 14325111 11 18338797943494973993 15502708 68 18411980269118618595 15775835 57 17846778559081545481 161256 15 18197218040491202406 16945 1 18411135796959794012 17990270 104 18337107848120340699 193761 8 17763461717088588620 20201158 50 18335420123757675747 20588541 1 18262238819924427277 20645477 70 18339634535148401087 20871998 22 17839180710358520678 21040471 1 18195525024565739988 2748010 2 18336826502018990348 576247 118 17338188224145706815 7364860 26 18270401585733162575 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 4.28 2.47 0.8 3.06 1.65 0.03 -1.16 0.83 -1.31 -0.12 0.2 0.03 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.892 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 10 8 16 13 14 7 6 5 17 15 18 12 2 3 11 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 -0.15 12 0.28 19 0.15 2 -0.99 20 0.36 21 0.36 22 0.15 23 0.15 24 0.15 3 0.14 4 0.27 5 -0.14 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 5 7 8 9 10 11 rings 12 1 0 1 0 0 0 0 1 1