58367772 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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 15 20 9 10 13 18 21 19 21 21 29 30 9 11 12 15 11 14 22 18 19 16 23 17 24 20 17 25 26 27 28 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 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 -0.3023 -0.7073 1.5406 -2.1905 3.4486 3.4121 5.4436 -0.0889 -0.8674 -2.25 -0.9595 1.347 -3.326 -3.5413 -0.4226 -4.5406 -4.6392 2.0996 2.0642 0.4481 4.0318 -0.6806 -3.1976 -3.6297 -5.4503 -5.6313 1.6375 1.5752 5.9543 5.9267 2.5684 2.3233 2.7915 -0.0629 -1.1867 -0.3694 -0.7578 -0.8123 0.3084 -1.431 -1.9101 -0.7983 0.7369 -2.0219 1.6519 0.1752 -1.252 -1.1874 -0.3951 2.4015 -0.7722 -2.9397 1.7955 -3.0857 0.7557 -1.6814 -1.5204 -0.075 -1.0512 -0.4543 -2.0594 1.4814 -0.1375 0.1459 -1.0568 1.2097 0.1025 0.0322 0.2259 -0.1009 -0.1738 0.0501 0.2785 -0.2206 0.4701 0.1651 -0.0933 -1.039 1.158 -0.5221 0.0841 -0.3554 0.4667 -0.4132 0.2587 -0.1811 -1.9637 2.0734 -0.7188 0.9366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037A9F1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16972833636098864484 10989021 7 18336827584371951708 11578080 2 17387383892018893876 11680986 33 18046068421860566179 12236239 1 17748827393358682898 12422481 6 18120906629482395080 12553582 1 18260255348277339187 13132413 78 18411135814598573221 13140716 1 18338806727351694387 14181834 199 18263649626624325117 14347332 77 18117838799025827246 14614273 12 18047188557604656476 14955137 171 18195274190080547449 15196674 1 18340767134381162513 15536298 74 18270118044829709849 1601671 61 18263645057290811845 16945 1 18338234869430249001 17357779 13 18269255933419399653 17804303 29 18341611542695914755 1813 80 18333735714561260581 18222031 100 18341599451893802699 18769570 83 17459186292343886045 200 152 16732701623473470002 20600515 1 18412546539240190638 20691752 17 17531797073694904665 20905425 154 17764038255965100463 21029758 27 18260551134332700779 21033648 29 17489575754284976939 21267235 1 18412552032704140603 21501502 16 18196091273359869723 22182313 1 18043222791189327101 2297311 6 18342466907060964342 23366157 5 17898007081925429909 23402539 116 18412258415839014486 23419403 2 18127381588548457192 23557571 272 18270966743827151958 23559900 14 18200878357903481926 25147074 1 18198071468258511379 3071541 158 18408323315388977117 312423 11 18193285315575785187 335352 9 18411981356594573295 34934 24 18338231553663112803 350125 39 18410298030215479353 5104073 3 18268436905274545539 6442390 28 17333664777538076704 7364860 26 18126568053091209081 7495541 125 17459205108827386875 81228 2 18266757786939631666 9709674 26 18120091951442753755 9981440 41 17255399843365927161 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.38 8.03 2.75 1.17 1.56 2.19 -0.21 -4.65 0.37 -0.3 -0.69 0.47 0.62 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 884.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 19 21 16 15 4 14 22 20 12 8 17 2 7 3 9 10 11 6 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.21 10 -0.2 11 -0.15 12 0.05 13 -0.18 14 -0.11 15 0.65 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.57 20 0.78 21 0.72 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 4 0.33 5 -0.62 6 -0.62 7 -0.9 8 -0.05 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 cation 1 5 acceptor 1 7 donor 4 5 6 7 21 cation 5 4 8 9 10 11 rings 6 4 10 13 14 16 17 rings 6 5 6 12 18 19 21 rings 21 0 0 0 0 0 0 0 1 5