637566 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 8 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 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 29 3 4 12 13 5 14 15 7 8 6 16 9 10 17 18 19 11 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 7 8 20 11 2 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 4.2204 0.0505 -0.938 1.5036 -2.3721 -3.1967 1.9487 2.3869 -4.6158 -2.8258 3.8383 -0.1211 -0.1534 -0.7375 -0.7884 -2.7618 1.5131 1.6202 3.0314 2.0179 -4.7895 -4.8543 -5.3153 -3.4147 -1.7688 -3.0285 4.45 4.0531 4.1513 -1.7134 0.6359 0.7573 0.6658 0.711 -0.3525 1.9407 -0.3304 -0.1965 -1.7551 -0.3625 1.4494 -0.295 -0.023 1.7082 1.6728 2.8068 1.9571 2.0908 -1.2125 -0.8207 0.837 -0.502 -2.0746 -1.8643 -2.4424 0.0386 0.1869 -2.1849 -0.1687 0.6315 -0.5357 0.206 -0.086 -0.0459 -0.4639 0.4126 0.4324 -0.4351 0.0528 1.3486 1.1772 -1.2788 -1.0622 0.2458 0.0468 -1.5079 -0.4436 0.9354 1.3152 0.7048 -0.3527 -1.3011 -0.6903 0.3932 0.8663 -0.8668 0.6792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BA7E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.2409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12032990 46 18410292467689265216 124424 183 17418089910751742753 12932764 1 17313650620969955717 14251710 61 18334861644728416867 14252887 29 18202284667703425050 14325111 11 18337670927170811081 14350558 41 18272938210851042630 15477762 27 18335421279314978788 177051 138 18342173383972663121 17834072 8 18041269994672523957 17834074 16 18410293614045015883 18186145 218 17168135784709407673 19422 9 18340488984120517527 20279233 1 15482677896384554821 20281475 54 18270116941429095247 20300324 65 11530484437139234115 20645477 70 18334851757797889599 20671657 53 18334297539618599468 21119208 17 18186516601223895733 21293036 1 14417854739119616577 22169311 14 17346312730553859675 22485316 2 18343298192963119840 23402539 116 16515959273230654140 328317 168 9223223040381823619 42 15 17846499218581904307 548570 60 8934994867601374542 58051976 100 18186796938266615629 7364860 26 18339359798617051576 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 8.56 1.65 0.75 0.84 0.2 0.01 3.72 0.3 -0.9 -0.31 0.09 -0.05 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 405.881 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 29 7 67 64 26 14 31 24 62 53 19 55 27 15 72 69 4 33 52 54 70 39 34 8 21 1 13 42 61 38 45 23 20 6 51 10 30 75 18 63 37 57 73 32 25 9 65 56 43 22 74 46 28 5 68 47 58 71 41 66 50 3 35 59 36 40 76 44 48 16 17 49 11 60 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 11 0.42 16 0.15 2 0.14 20 0.15 29 0.4 3 0.14 4 -0.28 5 -0.29 6 -0.28 7 0.14 8 -0.29 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 7 hydrophobe 3 6 9 10 hydrophobe 4 2 3 4 5 hydrophobe 11 0 0 0 1 1 0 0 1 1