50885561 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 39 35 16 8 8 7 7 6 6 6 6 6 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 18 18 19 19 20 20 21 23 23 23 24 24 24 25 26 17 8 10 14 23 12 24 9 10 22 11 13 15 9 18 19 16 12 27 14 16 28 17 17 29 22 20 30 21 31 21 32 33 25 34 35 36 37 38 26 39 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 13 7 28 16 10 22 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 39 -3.8563 3.8979 -3.895 -1.9007 1.567 4.2591 -0.3025 3.3884 2.1107 2.4159 -0.5072 -1.7158 0.9726 -2.7196 -1.3062 2.2042 -2.5148 4.0705 1.4959 3.4396 2.1691 3.333 -3.9761 -0.8231 -5.3429 -6.4635 0.2987 0.8928 -1.1426 5.0626 0.5032 3.95 1.694 -3.6715 -3.2885 -0.6174 0.0696 -1.1413 -7.4577 1.7365 0.0979 -0.0465 -0.3666 -0.1845 3.7145 1.9984 -1.5045 -1.4552 0.7024 1.147 0.4632 2.7167 0.6308 2.1661 2.0991 1.4823 -2.7176 -2.6644 -3.8995 -3.8756 3.0197 -1.3365 -0.4798 -1.6091 -1.8347 1.063 3.802 2.8305 -2.7439 -2.6568 -4.8494 -4.8051 -2.0789 -1.421 0.4734 -0.9095 -1.1818 -2.0345 2.0574 -0.3787 -0.4904 -2.3621 0.6888 0.3662 -0.08 0.0037 0.569 0.2243 -1.1658 -1.2975 0.0587 -0.3436 0.8739 0.1837 0.742 -0.1831 0.9603 0.2127 0.7773 0.2835 0.1105 -3.2898 0.5564 0.9228 -1.8877 0.0691 1.7201 -0.6232 1.4016 0.0769 1.0789 -0.6357 0.9615 -3.7887 -2.8221 -4.0677 1.2481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030873B900000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18187644738498100475 11578080 2 17895468120598711805 12107183 9 18053677880234146913 12156800 1 17177459815190995942 12553582 1 17978503140392031762 12633257 1 18054517898253116675 12969540 37 18334011662179214554 13103583 49 18055649321492975715 13533116 47 18341615958180686683 13583140 156 18411410722686736037 14863182 85 18189902100589657380 17492 89 18411419484219267187 19319366 153 18127125505470972604 19930381 70 18408603651920117435 20291156 8 18051125887791092618 20775530 9 18261106331986931587 21133410 38 17980775041075760235 21421861 104 18199489760927780411 23559900 14 18265039259161404873 23598288 3 17909543957315383500 25222932 49 17839749502153513767 2818148 4 18194412099612660730 3117164 225 18196946470121118001 463206 1 18046916969769632402 57724786 102 13038891249277344714 7097593 13 18269559329767075840 7970288 3 18048597014842028986 86090 222 17749682890804338243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.16 10.3 4.76 1.74 10.65 1.08 -1.54 5.91 3.2 -5.78 1.7 1.6 0.07 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 7 80 95 67 93 26 99 78 50 39 98 75 38 94 56 36 76 15 92 17 20 32 82 53 77 46 85 71 14 87 89 90 16 84 55 5 13 62 91 60 83 23 35 51 21 2 57 79 25 27 18 11 59 42 22 73 28 49 86 12 88 10 65 6 54 8 96 63 69 72 19 9 66 97 68 34 24 1 61 81 4 31 40 43 37 58 33 3 29 47 48 45 30 44 70 41 64 74 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 10 0.33 11 -0.15 12 0.08 13 -0.18 14 0.08 15 -0.15 16 0.11 17 0.11 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.49 23 0.48 24 0.28 25 -0.2 26 -0.18 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 39 0.18 4 -0.36 5 -0.57 6 -0.56 7 0.03 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 5 8 9 10 rings 6 7 11 12 14 15 17 rings 6 8 9 18 19 20 21 rings 26 0 0 0 1 1 0 0 1 1