47866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 7 10 18 10 11 10 12 11 12 11 19 20 12 21 22 8 9 13 9 14 15 16 17 1 1 1 2 1 1 2 2 1 1 1 1 1 1 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 1.4479 -0.8387 -0.0441 -2.3904 -3.1373 -1.5843 2.5729 3.9794 3.2678 0.1241 -2.0702 -1.3271 2.5095 4.794 4.1164 2.928 3.6004 1.5486 -2.9441 -4.082 -0.8144 -2.5352 -0.9179 -1.371 0.8882 0.4563 -1.7619 2.6531 -0.0479 -0.4635 0.591 -0.4438 -0.8479 1.2651 0.5517 -0.1492 -1.4344 0.3274 1.6162 -1.9267 -2.7539 -1.4136 3.3001 2.9835 -0.274 -0.0209 -0.1718 0.0856 0.2297 -0.0659 -0.4195 -0.0258 0.7701 -0.1493 0.0916 -0.0496 -1.3239 -0.6664 0.4343 1.7642 0.6645 -0.2615 0.2393 0.3173 -0.1653 0.0234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BAFA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.0773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18343016662705949664 10857977 72 18411977005075381434 12032990 46 18337677536941045243 12932764 1 17704065210013846086 13380535 76 18196085539098377917 14325111 11 18411418380565438246 15219456 202 17988087681951278598 16945 1 18409455773283547775 17844478 74 18343587364674173418 18380122 1 18131078133834843982 19973954 147 18412545401406296412 20510252 161 18342176674155093032 20645464 45 18059579048775031238 20871998 184 18272654558199559495 23402539 116 18343011233635413135 2748010 2 17831595171275120493 3248919 1 17312830368284551314 369184 2 18411979148327372010 6333449 129 18341328911887652693 81228 2 18336281062852924057 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 217.07 5.76 1.86 0.66 4.36 0.9 0.03 -1.05 0.61 -1.85 0.01 0.25 0.02 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 447.972 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 114 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.67 10 0.72 11 0.72 12 0.72 13 0.1 14 0.1 15 0.1 16 0.1 17 0.1 18 0.4 19 0.4 2 -0.62 20 0.4 21 0.4 22 0.4 3 -0.62 4 -0.62 5 -0.9 6 -0.9 7 0.07 8 -0.2 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 5 donor 1 6 donor 4 1 2 3 10 cation 4 2 4 5 11 cation 4 3 4 6 12 cation 6 2 3 4 10 11 12 rings 12 0 0 0 0 0 0 0 1 10