70122963 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 40 41 42 43 44 45 46 47 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 10 13 10 11 34 13 39 40 17 23 7 8 13 25 9 26 27 10 28 29 15 16 12 30 31 14 32 33 17 35 36 18 37 19 38 21 20 41 20 42 43 22 44 24 45 24 46 47 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 6 7 13 8 25 2 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 40 41 42 43 44 45 46 47 0.6118 4.3191 -0.3547 2.5827 -4.7823 2.1775 2.7151 2.001 2.5033 0.7024 -1.6948 -2.5111 3.1472 -2.6674 3.4742 1.3364 -3.444 3.2782 1.1403 2.1112 -2.7676 -3.5128 -5.4734 -4.8921 1.1966 2.2231 3.7832 2.8322 2.0318 -2.1744 -1.6468 -3.5048 -2.0397 -0.1983 -3.1766 -1.6841 4.3897 0.5712 1.617 3.1274 4.0344 0.2307 1.9583 -1.6915 -3.0195 -6.5455 -5.493 -2.8716 -1.3767 -3.116 -0.4227 -0.0615 -1.1267 -0.2624 -2.6051 1.2192 -2.8864 -3.3653 -2.0839 -1.0101 -1.2682 1.9879 1.8208 0.012 3.3585 3.1911 3.96 1.1758 2.3389 1.089 2.3032 -0.7363 -0.5587 -0.4565 -2.9377 -3.2425 -4.0306 -3.8928 -2.3447 -1.4531 -3.0916 -1.8832 -1.0299 1.5335 1.2319 -0.1123 -0.2802 3.9572 3.6591 5.027 1.1926 3.2713 1.0079 3.1975 2.092 -1.3999 -0.0007 -2.5599 -0.6577 -0.271 0.8909 0.1259 0.7059 0.8668 0.4739 0.6306 -1.4476 -0.6597 0.0639 1.1769 -0.4817 -0.1069 1.006 0.3641 -0.1532 0.005 -0.4957 -0.1677 -0.5738 1.8267 1.058 0.7598 -0.7676 -0.2518 1.4328 1.0162 1.3957 -1.0041 -1.4129 -1.084 -0.3049 1.6757 -2.5871 -3.404 -0.6061 1.3712 0.2308 -0.0196 0.2628 -0.6413 -0.0492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DFDD300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18049999188767580153 11059048 146 18339371880249480481 11211813 163 17900837247296410124 11221954 11 18124029289380166090 12633257 1 18262777645183969984 13122387 1 17907570337985492697 138480 1 18050277068877366971 14251757 17 18342466975131484226 14251764 38 18267294516128318678 14931854 50 18267590100183198317 15210252 30 18189910720752407996 15238133 3 18263640658906755570 15322687 12 18337390444368430217 19930381 70 18265605503755837737 20398071 114 18337669836111928869 20465049 17 18339090280749704083 21344244 78 17178532492090343403 21859007 373 17694499648200937232 21860390 5 18201430346720179326 21864079 5 18410003360482297387 23536364 44 17983330211471391220 23559900 14 18272926099143871413 238 59 17984967443654659239 46194498 28 17987533665271773262 5048184 11 18337947999859018409 5081480 168 17629236829209048380 53794403 172 18337392742260778085 54672768 99 18338796835504168512 9709674 26 18342173427360290101 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 9.47 5.38 1.4 10.39 0.47 0.38 5.52 2.97 -1.98 -1.62 -1.3 -0.69 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 46 8 93 10 53 87 69 17 40 86 88 75 15 65 99 77 91 2 45 55 43 32 95 21 97 41 14 100 51 50 61 83 24 90 27 58 70 48 20 57 82 44 84 1 6 64 89 4 5 9 101 25 67 60 63 79 42 29 73 30 11 23 78 31 56 66 76 33 37 80 13 54 52 85 7 74 38 16 96 62 94 81 28 72 39 34 35 92 49 19 36 68 98 22 18 59 71 26 47 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.57 11 0.3 13 0.57 14 0.14 15 -0.15 16 -0.15 17 0.17 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.73 34 0.37 37 0.15 38 0.15 39 0.37 4 -0.8 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 0.06 7 0.14 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 17 21 22 23 24 rings 6 9 15 16 18 19 20 rings 24 1 1 0 0 0 0 0 1 12