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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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -7.051 2.4493 -2.6637 2.0503 -3.0776 -5.5457 7.3258 -7.3985 -6.8464 -8.0435 -0.8569 -0.0555 1.3632 2.2194 -2.0615 -0.1283 0.0027 -1.5322 1.3831 3.65 2.1079 -1.3059 3.4619 4.2773 -3.2185 -1.5168 3.5626 4.5574 5.4541 -4.5477 5.7284 6.2564 -0.5871 1.2102 0.6388 0.0186 -0.5327 0.1462 -2.1521 1.2651 2.2544 1.5066 -1.8039 -0.4617 -1.9941 3.9671 3.3341 -0.9123 -1.1017 -2.5323 3.212 4.5459 2.8861 -2.6831 4.2645 1.5264 5.8535 -4.8469 -4.454 6.3267 -8.3055 -7.6377 0.022 -0.2925 -1.3986 -2.7777 1.6705 0.6158 0.2267 -0.3638 -1.4171 0.9298 -0.3639 0.935 0.9061 -0.3492 -0.1751 1.1565 -1.5885 0.6869 -1.631 -0.3065 2.2146 -0.529 2.2723 1.0617 0.5516 0.0125 -0.4832 -1.4313 1.2244 -0.1731 -1.2763 0.0702 1.7714 0.8828 0.5909 2.2121 -2.517 -1.6311 1.5875 -1.7936 2.3178 3.0735 0.3634 -0.7118 -1.3747 3.2026 2.3192 -0.8999 0.6859 -0.2548 -1.4851 -0.3508 0.2332 -1.9963 -2.4533 -3.5607 2.2091 -0.3714 -1.1004 -2.1301 -0.6662 -1.9446 0.5882 -1.1186 -1.1554 -0.0376 0.363 0.4842 -1.0385 -0.9433 1.2969 1.2539 0.21 -0.003 0.6116 0.2367 -0.7664 -1.5207 -0.1844 -1.9439 0.4854 0.9251 0.2958 1.6767 0.9891 0.6155 -0.1279 -3.3122 2.4596 0.4416 -0.0102 -0.1282 -0.1837 -0.4595 0.4719 1.6988 -2.0561 -1.7752 0.0566 -1.2716 -2.0539 1.5606 -0.7867 0.618 2.0673 2.3481 1.7836 0.7019 2.0763 -3.3054 -4.0695 -3.6224 2.7336 2.9298 2.9342 -0.389 0.6655 0.2031 -0.2296 -1.1615 0.443 -0.4798 -1.1625 1.5371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B419F500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.27 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18259990379556006214 10674148 151 18060423513288342120 11578080 2 16986854978091150562 11796584 16 14979952606138266612 11963148 33 16805317825448491923 12107698 1 18202003213653269209 12166972 35 17847061094751908552 12236239 1 17489303113760237001 12403259 415 18187351139160814436 12516196 113 16008749108982018525 12553582 1 18340469107275972988 12730499 353 18334857199611410410 13224815 77 18041548188130598820 13383665 225 17169279143336517389 13533116 47 17676759881845494114 13617811 41 15719111361661465871 13782708 43 17677043525997232947 13914758 101 11095893648123153878 14341114 176 18412262848007685753 14849402 71 18340773744410574297 14955137 171 18260272983560931429 15142383 8 16343985810639415560 15183329 4 17989205945084248853 15301273 46 17822008692886141789 15788980 27 16056873663551307276 15840311 113 18131068277344296649 15849732 13 17346599672828979973 1813 80 17095246887024550311 18222031 100 16298384678321655189 18335252 98 16081089268396052689 18608769 82 18114183068195644986 20105231 36 18271255970729981615 20715895 44 13039185922503490992 21033648 29 17823115918143644180 21267235 1 18342461426249950456 23559900 14 18410852208917274224 23569917 315 15195569030899544285 23622692 88 17917709106609168365 249057 3 15913325810490436976 3178227 256 18410296908295286970 335352 9 18342459257744919420 350125 39 18410012147599834243 4073 2 18189056550077426859 4093350 32 17274824688472604492 4325135 7 16660365887400646638 4340502 62 18343022198871327883 5104073 3 18268414897113086411 5385378 56 15554181284879896085 54039377 194 18267584607938962702 59755656 215 18333447634072743043 633830 44 18130491038113179132 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 17.19 1.88 1.8 20.67 0.27 -0.61 1.23 3.16 -1.14 0.01 0.44 -0.43 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2010.04.19 0.8 Diverse Conformer ID List 6 2012.02.08 2 52 70 90 78 38 110 80 22 32 88 59 40 41 106 25 26 50 47 65 104 60 73 81 86 31 23 64 55 95 71 103 61 30 56 28 102 67 92 109 46 91 107 18 94 27 8 34 99 76 63 14 98 74 48 111 37 12 82 45 54 33 44 20 101 43 93 105 57 16 53 87 79 108 35 77 17 15 85 39 96 9 66 75 69 62 68 49 1 72 10 29 24 97 51 112 58 19 84 11 5 6 21 100 4 13 3 7 42 83 36 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 5 3 0 0 0 0 1 6