29678670 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 14 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 9 10 13 19 15 20 13 14 9 14 25 8 10 11 9 13 12 22 23 24 26 27 28 15 16 17 18 20 29 30 31 32 21 33 34 35 36 37 38 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 31 32 33 34 35 36 37 38 1.356 1.0269 -2.7695 3.0027 -1.4519 -0.3076 3.3377 2.162 1.014 3.0438 4.7184 3.9707 2.1347 -1.4534 -2.7694 -4.057 -4.9027 -4.4803 0.8862 -4.0714 -0.3898 4.9514 5.4704 4.8343 -0.4814 4.6773 3.4537 4.5443 -5.9831 -4.1128 -4.0976 -5.5717 0.8442 1.7467 -4.2404 -0.3713 -1.2567 -0.5272 -2.2849 2.1352 0.9413 2.234 -2.3169 -0.2637 -0.6624 0.1375 -0.6182 -1.999 -0.122 -3.1458 1.5693 -1.0955 -0.4102 -0.8928 0.2346 -2.2982 3.5566 1.3258 3.9755 0.1948 -0.8588 0.7396 0.7331 -3.1633 -4.1112 -3.0686 0.2546 -2.721 -2.9049 -2.3867 3.8444 4.0401 2.3866 3.6713 3.4867 5.0591 -0.1748 -0.3009 0.2139 0.8762 -0.1294 0.0521 0.0255 0.1126 0.018 -0.1322 0.0962 -0.2611 0.2798 -0.0201 0.0717 0.0386 0.1687 -0.104 -0.2022 0.2721 -0.9007 1.1181 -0.2028 -0.57 0.1583 0.5756 -0.2705 -1.1909 0.1854 -1.0447 0.7231 -0.1038 0.8539 -0.6773 0.3858 -1.9523 -0.4441 -0.8479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C4DC4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18114750308795183581 108634 29 17691682290554258044 10967382 1 18410855490493600234 116883 192 18195532480734305094 12293681 4 18113908147402007144 12403259 226 18339920415949011379 12788726 201 17901673661605567394 13052359 8 17471287354036162108 13140716 1 18267010829965923050 13402501 40 18119806903137869933 138480 1 18409731797989652853 14178342 30 17981307191305998282 14341114 176 18341339911694783611 14790565 3 18048602813633505844 14866123 147 17618787951045764787 15042514 8 17545598955781092554 15196674 1 18412263900243264963 15420108 30 17985525983504959674 15442244 35 18341051835026089915 15536298 74 18342457079669076929 1601671 61 18412546513950259294 17357779 13 18263630775923361421 17492 89 18339923822375912247 19591789 44 18122626046465901242 19930381 70 18049440637240244153 20671657 1 18265902538882077701 21065198 57 18411983555285947955 21267235 1 18340777008585270619 21421861 104 17970622987995788786 21478907 32 18049724010276131498 21641784 216 17970088664099524996 221490 88 18337398230970428451 23402539 116 18341887468121399679 23559900 14 18411411852289183427 3014063 31 18265612070185930805 335352 9 18267868276894310447 34934 24 18412259541426400978 4214541 1 18412826863535125939 4409770 3 17758391872814096548 474 4 18192708075622182705 5104073 3 18412545396953347331 5312544 6 17761209212926595503 7164475 11 18119253866179373158 7364860 26 18341332296427350986 7832392 63 18339921622961461126 9709674 26 18337394949852972995 9981440 41 17545034265796178769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 9.34 4.25 0.69 5.41 3.46 0.02 -4.52 -0.65 -1.65 0.85 -0.08 0.21 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.429 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 19 52 32 27 15 36 34 31 56 43 12 48 14 20 16 44 4 11 23 50 51 49 39 28 40 42 3 2 21 41 37 54 5 47 45 35 24 18 6 46 17 53 55 29 38 10 8 33 13 7 30 9 26 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.18 12 0.18 13 0.81 14 0.71 15 0.05 16 -0.18 17 -0.15 18 0.18 19 0.28 2 -0.43 20 -0.01 25 0.37 29 0.15 3 -0.28 35 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 3 15 16 17 20 rings 21 0 0 0 0 0 0 0 1 4