771978 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 13 15 15 16 16 17 9 11 12 6 6 12 14 20 11 14 15 14 16 10 12 13 18 13 19 17 21 17 22 23 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 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 1.7101 -0.8004 5.0724 3.2191 -0.9374 3.8071 -2.7312 -3.1048 1.2177 2.1559 3.059 -0.2508 3.384 -2.324 -4.0692 -4.4312 -4.9761 2.0129 4.3794 -0.3806 -4.4034 -5.0654 -6.0445 0.1885 -2.2667 1.1495 2.3259 0.0574 1.2043 1.5589 -0.8212 -1.0537 -2.0144 0.0255 -1.1676 -1.3111 0.2754 1.732 -0.5752 0.6926 -3.0853 -1.7326 0.9086 2.7639 -1.4548 0.8606 -0.0094 0.0013 0.0246 0.0031 -0.0358 0.011 -0.0289 0.0185 -0.0127 -0.0022 0.0043 -0.0274 0.0091 -0.0143 -0.0072 0.0387 0.0274 -0.0023 0.0197 -0.0544 -0.0187 0.0653 0.0442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BC78A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.4691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261106332392593885 10608611 8 18409448059575109519 11471102 20 18411981334682042518 122479 349 18334860553732786178 12403259 415 18041842796938082869 13081056 2 18410014295363044229 14123255 52 18411698815822583102 14251764 18 18187639224856655850 14415576 193 18341614771946922847 14897335 6 18411418440505362142 15196674 1 18410855443006340869 15342168 16 18260270788637178917 15536298 74 18412546483305187692 17834072 32 18340207393258986533 18186145 218 18200038339097728691 20645477 70 18272371910512446518 21652331 79 18410011022656337685 22854114 59 18333169457662395285 23227448 37 18269836574242710935 23402539 116 18343575252745144462 23402655 69 18201718440062066582 23559900 14 18197775492597022819 245318 6 17027141139483077180 351380 180 18335136470910734249 3545911 37 18410014338027938957 4047638 21 18410858754848327154 4214541 1 18338517435260120001 474 4 17967536817321771116 5104073 3 18262242119050070659 6333272 397 18408885139617959067 633830 44 18270679758180846311 77779 3 18411702041559313155 9709674 26 18411706460975795927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.45 10.4 2.17 0.57 2.84 0.21 0 4.57 -0.12 -1.27 0 0.04 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.28 10 -0.15 11 0.22 12 0.71 13 -0.15 14 0.74 15 0.16 16 0.16 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 3 -0.52 4 -0.52 5 -0.55 6 0.96 7 -0.62 8 -0.62 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 7 acceptor 5 1 9 10 11 13 rings 6 7 8 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 3