91461 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 29 30 31 8 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 31 3 7 8 4 5 13 6 12 14 10 15 16 9 17 18 9 19 20 11 21 22 23 24 11 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 5 13 1 1 4 3 6 12 14 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 24 25 26 27 28 29 30 31 3.1005 -0.673 -0.2849 1.2439 -1.094 2.0173 0.0597 -2.1206 1.5737 -2.5944 -2.9537 1.7253 -0.5255 1.4901 -0.8641 -0.8326 1.8287 3.0998 -0.2108 -0.2194 -2.404 -2.3778 1.8904 2.0675 -3.1433 -2.8908 -4.0195 -2.786 1.2185 1.5782 3.3904 -1.499 0.8015 -0.2665 -0.5474 -1.554 0.7543 2.0514 1.0733 1.8607 -1.2929 -0.1762 -1.2053 0.0728 -1.2313 -1.9737 -2.3146 1.0774 0.6059 2.8051 2.4582 1.4863 1.8256 1.6362 2.7989 -2.2053 -1.013 0.0624 -0.5127 -2.1567 -0.5674 -1.9163 0.5989 0.344 -0.6059 -0.5653 -0.3506 -0.825 0.0751 0.2958 0.1238 -0.3977 0.5713 0.7358 -1.6251 -1.3898 0.635 -1.0956 -1.8574 -0.7462 0.8249 -0.9063 -0.6817 1.0516 1.1488 -0.1555 -0.14 -1.4159 0.4817 1.6022 0.9133 1.6118 1.4279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001654500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.0018 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.391 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335984177486069635 11086676 242 18265631904302381201 12202030 40 16660938767286879731 12423570 1 9870653943790009734 12524768 44 18272102616305138631 12696612 119 18412263964683156908 12932764 1 18336555996610267237 14128692 85 18335422335634210534 14251711 518 18270400632297928247 15775835 57 18337967777961616965 16945 1 18192995048093780645 17990270 104 18201732772447041839 18185500 45 18410295813052109422 19021347 11 18193273233093881012 20559304 39 18411984680066089595 20653091 64 18335982051403340074 20871998 184 18055063272999980550 21501502 16 18412546548093810805 22344851 341 17983018044072664600 232386 152 18410859828379167782 23463225 33 18410577270806726871 23552423 10 18121503711265986853 241688 4 17334802793520546643 2748010 2 18412547587249218725 5084963 1 17489040283305156175 528862 383 18336261361495039425 53812654 25 18272364261169956087 57177213 63 18045790245107671453 63268167 104 18337111262708959785 66348 1 18196657504166989455 7364860 26 18272091642842980188 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 4.05 2.11 0.86 0.88 0.42 0.02 -1.12 -0.48 -0.66 -0.2 -0.16 -0.12 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 472.634 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 12 0.28 2 -0.81 3 0.27 31 0.4 7 0.27 8 0.27 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 5 1 1 acceptor 1 1 donor 1 2 cation 6 2 3 4 6 7 9 rings 6 2 3 5 8 10 11 rings 12 2 2 0 0 0 0 0 1 1