6941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 10 15 10 5 6 10 7 8 11 9 12 9 13 14 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.7265 2.1263 2.4369 0.2301 -0.3806 -0.5507 -1.772 -1.9421 -2.5527 1.6782 -0.0922 -2.2716 -2.5502 -3.6361 3.1008 -2.7387 1.229 -0.0407 0.2804 -0.9684 1.4322 -1.0656 1.3352 0.0862 0.4505 2.4134 -2.0269 2.2317 0.011 1.3397 0.2254 0.9458 -0.9138 -0.0473 0.0674 -0.1451 0.0842 -0.1282 -0.0135 -0.0749 -0.2403 0.1734 -0.2056 -0.0006 0.9203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B1D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10339607198014183701 12897270 3 18410292501827509637 14128692 85 17833834867491365190 16945 1 18408885139923829589 193761 8 18121216476827698915 20645464 45 18129656525593136984 20871998 184 17765719400764869838 21040471 1 18408322193932988245 21501502 16 18193841431792659199 23211744 41 18130782429636476748 23552423 10 18117284657343026167 2748010 2 18193278730768070991 29004967 10 16773805804678405356 369184 2 16773802536271564105 5084963 1 18272100429908315309 5255222 1 18265896856513530021 66348 1 18409730651211921939 7364860 26 18197771103198215314 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.99 3.19 2.45 0.77 0.62 1.18 0.02 -0.2 -0.17 -1.33 0.28 -0.28 -0.09 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 410.399 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.08 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 2 -0.65 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 1