458519 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 28 8 7 6 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 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 3 6 15 4 5 14 7 16 17 18 8 19 20 9 10 21 22 23 11 24 12 25 13 26 13 27 28 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 4 5 14 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 28 0.7971 2.6358 1.5425 0.4799 2.0819 2.1467 -0.8672 3.2727 -1.4235 -1.6033 -2.7156 -2.8954 -3.4515 1.1331 3.3584 2.5544 2.8235 1.2702 1.3996 1.6857 4.0475 3.7401 2.8877 -0.8972 -1.1856 -3.1521 -3.4684 -4.4582 0.7158 -0.0195 0.9447 0.6346 2.3576 -1.3781 0.2371 -2.3884 0.7 -0.6076 0.3186 -0.9891 -0.5258 0.8585 0.1782 2.4919 2.5985 3.0899 -1.6425 -1.5009 -2.2252 -2.3251 -3.4055 1.3864 -0.9832 0.6854 -1.6474 -0.8216 1.8379 -0.3081 -0.4449 0.6319 -0.2653 -0.4775 0.2554 -0.3374 -0.9372 1.0864 -1.2985 0.725 -0.4676 -1.4547 -0.9998 0.7145 -1.0347 -0.3384 0.2776 -1.4649 -1.0941 0.6511 -0.4643 -1.5931 2.0169 -2.223 1.3714 -0.7481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006FF1700000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.2008 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 107287 299 18191311678538082780 11137873 295 18265059045901839519 12202030 40 18339641247718281699 12716758 59 17603304851810410427 12932764 1 17274544342592167001 14252887 29 17751940252747994043 15219456 202 18260830448740466541 15375462 189 17632578270752528210 16945 1 18340215184060616628 17357990 137 13623524645534046390 17834072 14 18262510378507720082 18186145 218 17749377149404400557 19786989 88 18192152817802467472 20201158 50 18407762538393848586 20361792 2 17632574924793539700 20645477 70 18410287034498016631 20671657 53 18338242544510686798 20711985 344 17833824972250348464 22802520 49 18187366514995774493 232386 152 16630806608056653278 23557571 272 17386858385827540243 23559900 14 17970618594555526250 2748010 2 17676767677590657645 3248919 1 18337945787892611321 8030462 33 17846504784986380457 81228 2 17692256236088180184 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 5.49 1.97 1.25 0.7 0.11 0.28 2.41 -1.28 -2.47 -0.23 0.46 -0.1 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 37 9 17 34 40 48 22 30 47 3 25 16 41 28 27 46 29 14 38 23 5 12 44 18 20 31 24 32 8 26 42 43 21 7 45 15 36 19 33 2 10 39 13 35 6 1 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.36 2 -0.9 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.33 4 0.42 6 0.27 7 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 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 7 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 2