65326088 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 32 33 34 35 36 37 38 39 40 41 42 43 44 35 8 8 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 19 15 10 12 16 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 13 37 38 14 15 16 39 17 18 18 40 41 42 43 44 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 1 2 2 1 1 1 2 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.8309 -0.3469 -5.3413 3.8396 4.5903 2.5298 5.9351 1.8354 6.6725 0.5108 8.0266 -1.5984 -2.457 -3.5004 -2.2365 -4.3232 -3.0593 -4.1027 -6.1434 3.6317 4.4907 3.9585 4.7574 1.877 2.7338 5.7724 6.5541 1.651 2.4866 6.0688 6.8182 0.0485 0.6758 8.6669 8.5355 7.9159 -2.0822 -1.4627 -3.6811 -2.9019 -4.703 -6.9034 -5.5565 -6.6755 0.6113 -1.5821 0.4728 -0.8438 0.32 -1.1975 0.626 -2.3774 1.7458 -2.7115 2.0292 -1.8264 -0.6023 -0.6235 0.5353 0.493 1.6518 1.6306 1.6487 -0.5916 -1.7268 1.2165 0.083 -0.3167 -1.4442 0.912 -0.2793 -2.1239 -3.2586 2.6606 1.469 -3.5654 -2.9736 1.1418 2.8335 2.3384 -2.6837 -2.1009 -1.5034 2.5468 2.5317 1.4571 2.5082 1.854 2.536 -0.0131 -1.4887 -0.6256 0.028 0.0825 -0.6349 -0.5959 0.1011 0.0756 -0.5293 0.6149 0.4887 -0.4366 1.2652 -0.5858 1.1162 0.1908 -1.5891 -1.6729 -0.6361 0.0009 1.0863 0.0795 1.1314 -1.6809 -0.6393 -1.6471 -0.5757 0.0871 1.1518 -0.4326 1.1272 -0.4995 0.011 -1.5736 0.1294 1.6679 -1.0493 1.7129 0.1263 -2.3536 -1.9303 -0.654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CC0800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.5826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.535 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11036077 4 13334742344858148577 11273773 42 17988651757328803273 11961588 58 18408878533979558491 12633257 1 14996292443822041222 13551218 46 8142078767148230161 14123255 352 18410579500575456294 14123256 34 10087643710905062764 14251732 14 16056874728138798269 14251764 30 12247674980763034140 14420673 8 9439405739659606997 14931854 50 17917714587109003992 16994733 274 17750515084184769861 17492 54 18131063827209032259 17780758 139 12396289379289337078 20621476 21 12535335827039798517 21033648 29 17240771639879567079 21095086 4 12535047794001884085 212916 134 15357988802665661299 21298829 104 18336829697602058373 21304303 64 18338526253097706033 21401589 2 18261688029155686770 21403212 168 12107775299494601551 22765269 38 18260263031957702150 23424784 1240 11531299150008502008 23559900 14 18059003007603660408 270888 7 18334573542838422326 2748736 6 18409163321024998060 2838139 119 18263363590360366094 312425 54 13479142328136784052 351380 3 9871753481772950444 5283384 27 18040425586199678877 54039377 194 9439410146997737648 543368 44 18341333319115033045 56633871 153 10737291242291782265 60111433 81 13708172545811817372 6327066 14 18409164433273490654 7970288 3 9439396905065275452 9981440 41 18335147513673443506 999808 66 10663820801655747636 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.21 17.7 2.64 1.56 28.97 1.07 -0.71 -16.33 8.77 1.43 0.16 -2.09 -0.66 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 24 62 25 63 13 72 17 4 44 68 71 31 36 45 73 6 26 61 50 43 19 70 12 60 9 56 20 46 65 1 64 41 52 53 10 5 34 27 8 29 30 78 76 18 77 74 35 16 33 39 42 37 11 3 14 69 58 59 28 57 75 54 32 40 48 55 38 51 21 7 15 47 66 23 67 49 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.11 10 0.28 12 0.42 13 -0.14 14 -0.15 15 0.11 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.56 3 -0.36 39 0.15 40 0.15 41 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 13 14 15 16 17 18 rings 19 0 0 0 0 0 0 0 1 1