2337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 12 12 10 11 10 7 22 23 5 6 10 8 13 9 14 8 9 15 16 12 17 18 19 20 21 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 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 23 -2.1131 -1.7062 4.1634 0.1082 1.096 0.4669 2.8017 2.4427 1.8137 -1.2959 -3.5238 -4.2535 0.8381 -0.2676 3.2033 2.0812 -3.7946 -3.7929 -5.3367 -3.9769 -3.9785 4.4242 4.88 -0.3568 1.9089 -0.7318 0.3619 1.3466 -0.9861 -0.3646 0.9834 -1.3494 0.7406 -0.1131 -1.4395 2.4025 -1.7866 1.7599 -2.4031 0.4601 0.4592 -1.2901 -2.0312 -2.0303 -1.7089 -0.0182 0.0005 0 -0.001 0.0009 -0.0001 0.0012 -0.0004 -0.0008 0.0006 0.0008 -0.0009 -0.0009 -0.0005 0.0019 -0.0016 0.0009 0.8926 -0.8954 -0.002 -0.8798 0.879 0.0001 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000092100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.2674 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 11062470 55 12035446142425815870 11471102 20 18410006676064739365 11769659 78 18408600340362889523 11806522 49 18408885152671633438 12032990 46 18341616975713545022 13690532 89 18408039598455389370 14251717 144 18339359768420073951 14252887 29 17846506919643207254 14325111 11 18410855460165383876 15477762 27 18410294718030783702 15757776 16 18186796972135827938 16945 1 18410575093522032354 18186145 218 17313096484537189765 200 152 18201710752624436309 20201158 50 18334577949322147019 20645477 70 18411695496287987551 20871998 22 18200604596118082399 21501502 16 18336552616112568864 21501925 9 18408876335304085594 221490 88 18118409681219101715 22959321 4 18410856611432669713 23402539 116 18333724710923769367 23402655 69 18409163294927828469 25610 137 18410013277514070605 2748010 2 18196933258289550990 2871803 45 18334007302966672703 581208 293 18338513152724038809 8809292 202 18187369877971401035 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 6.78 1.62 0.59 3.43 0.25 0 -2.74 0 0.21 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 473.477 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 4 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 10 0.63 11 0.28 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 22 0.4 23 0.4 3 -0.9 4 0.09 5 -0.15 6 -0.15 7 0.1 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 2 acceptor 1 3 cation 1 3 donor 6 4 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 2