6131 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 15 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 5 7 8 9 15 16 13 28 14 29 17 19 34 35 16 18 19 19 21 21 32 33 14 15 22 16 23 17 24 25 26 27 20 30 21 31 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 3 14 15 22 1 1 14 4 16 13 23 2 1 15 2 13 17 24 1 1 16 2 10 14 25 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 3.7758 0.3638 0.4731 -1.5536 2.8369 -3.6913 2.8506 4.8719 4.3463 -1.6106 -3.6596 -3.6204 0.7459 -0.5447 1.4277 -0.886 2.259 -0.8978 -3.0273 -1.4871 -2.9725 1.3357 -0.3637 2.0391 -1.4651 1.662 3.0591 0.0416 -2.3694 0.1797 -0.9372 -3.1153 -4.6331 3.1839 5.623 -1.4347 0.9713 3.8624 2.8996 -0.245 1.0267 -2.1535 -0.6389 -2.3475 0.062 -1.1986 -3.4781 2.7017 1.997 1.6781 1.2808 0.661 -1.0992 0.0127 -2.2734 -2.2845 3.0156 1.291 2.1473 1.9239 0.1096 1.1799 3.5915 2.3864 -1.0555 -3.1834 -4.3376 -3.5322 -2.9622 -1.1377 -0.0428 -1.1338 -0.3465 1.2039 -0.6124 -0.5308 1.072 0.8406 -1.0886 -0.2739 -0.085 0.3738 0.4383 0.7996 -0.4593 -0.4957 0.311 -0.0179 -0.3078 0.2001 0.1549 1.3033 1.619 -1.2386 -1.169 1.0412 0.8492 -1.1738 1.333 0.0036 0.3993 0.5629 0.353 1.5157 1.2269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.3121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18410859824400659681 12506688 2 18338796822682199872 12553582 1 18339376200885645318 13140716 1 18341335582283028457 13533116 47 17980485886697088787 138480 1 15095925338238478176 14081887 123 18267001913582434634 14790565 3 17834394519126570689 14863182 85 16964080960731993423 14866123 147 17981613658586608547 15352361 1 18410572907431710158 15403338 16 13924719002422292970 15422964 175 18341323487602557052 16752209 62 18119800314124702916 16945 1 18263920115301708173 17804303 29 18335703866566848079 19049666 15 18194678400812747473 19591789 44 17187295560438390335 20291156 8 18409167722907423426 20510252 161 18126559021070384864 20600515 1 18271817782479918780 20645477 70 17903344154764882847 21279426 13 18335973247522652727 23184049 29 18411136931216126132 23557571 272 18340761577305820674 23559900 14 18412818110471053936 238078 22 18409739434894503870 314173 41 18408888455549086766 58807428 26 17622177766922178657 7364860 26 18051412073845780088 81228 2 18056776333464447276 9709674 26 18046061833296610803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.12 7.31 4.2 0.92 3.63 1.1 0.04 -7.24 0 -0.64 0.57 0.37 0.11 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 768.939 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 41 16 20 18 27 2 15 39 22 37 10 19 40 34 21 28 11 32 24 33 8 4 14 13 36 12 35 9 42 23 5 7 25 38 3 17 29 6 31 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 1.51 10 -0.47 11 -0.66 12 -0.85 13 0.28 14 0.28 15 0.28 16 0.58 17 0.28 18 -0.04 19 0.84 2 -0.56 20 -0.14 21 0.49 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.4 34 0.5 35 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 13 14 15 16 rings 6 10 11 18 19 20 21 rings 21 4 4 0 0 0 0 0 1 3