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3.614 6.0162 3.1031 3.3925 6.9257 8.0213 6.9989 5.5248 7.2031 5.9954 -1.8613 -0.701 -0.6748 -3.0404 -3.056 -2.902 -4.5636 -3.538 -6.9171 -5.8676 -7.5771 2.0547 1.6435 -2.2242 -2.7738 2.5667 0.3226 0.4389 -0.5677 -0.1277 0.1127 1.4894 2.399 -0.4887 0.8887 -1.4317 0.4543 -1.9053 1.3614 -3.6166 0.928 -3.7622 1.7667 -0.2999 1.3585 -0.7081 0.121 0.7002 -1.4008 -0.9638 -0.3336 3.205 2.841 1.8014 0.4746 1.1682 -2.2369 -1.7747 -1.3042 -0.6369 -4.1106 -4.0708 -3.2168 -3.3423 -4.8144 2.7304 -0.9522 2.0035 -1.6669 -0.196 0.1279 0.5338 0.0164 0.0434 0.03 0.06 -0.2388 0.1307 0.0698 0.1086 0.1441 0.1551 0.076 -0.2662 -0.6935 0.0825 0.045 0.0355 -0.0155 -0.0174 -0.0436 -0.5928 0.5101 -0.6433 0.4594 -0.1172 -1.3049 -0.5787 1.1407 1.1455 0.8853 -0.8329 0.3293 -0.0566 -1.325 -0.3302 -0.5629 -1.7672 -0.0007 0.874 -0.9139 -0.8915 0.8649 -0.1168 -1.0129 1.0111 -1.0933 0.8789 -0.1546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CCFEE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2643 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335412517972618376 10050765 1 18122343738666806088 10411042 1 17761493990728791123 10835480 77 18262229999085618141 1100329 8 18339079401228401641 11488393 25 17700426788050651319 11524674 6 17989204863116812599 11578080 2 16772089566370838762 11719270 70 18338790122428151914 11963148 33 18334851727702425211 12011746 2 18408605842168516385 12107698 1 16200431364281871185 12166972 35 18187087264633652332 12236239 1 17704071776728996585 12838862 33 18338498795281604829 13140716 1 18268143347673615697 13402501 40 18410012130683884617 13533116 47 17561083567234655746 13692114 37 18129645508849626655 138480 1 17690277115301127787 13862211 1 18338798914711055208 14117953 113 18333730200599128981 14790565 3 18410296899726970653 14866123 147 18337950194239549834 14931854 50 18124848353451946263 15042514 8 18265617756833218603 15131766 46 15938122091757845364 15849732 13 18113622287643677164 15927050 60 18410570691165963963 18681886 176 18335697273518365761 19591789 44 18338516339595021162 20028762 73 18201999910902410158 21033648 29 18339062844357017601 21236236 1 18269555099408976927 21267235 1 18412550894179019992 21279426 13 18412830191934450422 21307412 95 18057908882793178246 21521721 280 18272933847217440096 21709351 56 18260260859153026781 21781051 124 18043272264927886187 23402539 116 18342451560615184693 23559900 14 18341889731616878000 23576562 1 18043263525007231564 283562 15 18199472064782254664 3178227 256 18336839640350485337 335352 9 18411138060481295390 338550 245 18261678189237554295 350125 39 18409448068064752328 3545911 37 18334857195585455173 4073 2 18040160625314056035 474229 33 18410575085058769827 484989 97 18339648948309417234 5104073 3 18268704095094785296 5486654 2 18411699881101131485 59755656 215 18410576154347507622 59755656 520 18334287682579153543 6138700 20 18337955593350160838 6669772 16 18201442437127665910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.46 15.91 3.49 0.69 3.08 3.35 0.02 -4.07 1.91 -1.54 0.06 -0.08 -0.04 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 18 16 35 43 37 27 10 49 8 42 28 40 21 17 32 41 23 44 31 14 9 45 6 38 3 46 15 13 47 5 48 19 33 39 4 12 25 29 34 30 20 22 2 26 11 36 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.18 11 -0.14 12 0.46 13 -0.09 16 0.1 17 0.81 18 0.54 19 0.28 2 -0.56 20 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.43 39 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.49 7 0.28 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 14 15 hydrophobe 5 1 10 11 13 16 rings 6 2 7 8 10 11 12 rings 6 20 22 23 24 25 26 rings 26 1 0 1 0 0 0 0 1 4