5526432 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 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 14 13 3 4 10 5 15 12 16 9 9 14 11 14 13 24 25 11 17 18 19 13 20 21 22 23 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 3 9 11 6 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 3.8026 -2.6812 -1.6588 -3.9837 -0.4397 0.3624 2.5817 1.9637 0.5156 -2.432 1.9509 -4.2411 2.6698 1.5898 -1.6881 -3.9907 -1.5016 -2.3884 -3.2271 -5.2758 -3.602 -4.1396 1.8528 2.3642 1.0281 -1.0637 -0.7042 0.2454 -0.0837 -0.331 1.8365 1.2748 -2.2116 0.5047 -1.1619 0.173 0.3761 -1.0913 2.237 1.046 0.72 -1.7377 -0.3407 -1.8472 0.7302 1.2136 -0.4364 3.2806 -3.138 -2.1623 0.6954 -0.1116 0.2138 -0.0872 0.2573 -0.2319 -0.2529 -0.1493 0.0292 -1.4804 0.0097 1.2741 0.2223 -0.3881 -0.4176 -0.7152 -1.5541 -2.2081 -1.8008 1.3338 1.5742 2.0028 -0.6161 -0.0458 -0.5401 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005453A000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.5781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18412263930386741833 10922523 26 18334571309392306869 11471102 20 18335136513992399365 12346645 6 18409732897706515236 12932764 1 17702668911703106697 14144814 61 18342178886268913521 14251717 144 18410004464025018422 14252887 29 18339927013398969762 15279307 12 18200031892541988207 15442244 35 18339366253710077145 17041 49 18343025488600063937 19422 9 18341614867027079367 20339313 130 18335707126077851521 20645477 70 18334286583135947967 20871998 22 18268151950989215406 2255824 54 18337394953946908532 22802520 49 17823119173301398549 23598291 2 18272932769053613079 2748010 2 17908135482709218518 6049 1 17240195556353777405 7364860 26 18340204189108116128 84936 182 17914053363201111080 9939556 21 18271524303443570975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 247.38 6.87 1.96 0.94 5.52 0.28 0.09 -1.36 -1.62 -1.74 0.34 0.8 -0.15 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 500.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 76 57 40 36 33 75 32 73 72 18 31 53 25 19 48 61 34 80 44 55 38 37 16 10 39 27 21 46 6 68 9 54 43 30 42 23 79 50 78 82 24 13 58 49 22 14 15 59 35 62 70 26 60 77 20 67 51 71 69 81 84 8 64 29 65 45 28 41 17 5 11 66 63 47 7 83 4 56 12 74 2 52 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.27 11 0.45 12 0.27 13 0.63 14 0.6 15 0.36 16 0.36 2 -0.27 23 0.06 24 0.37 25 0.37 3 -0.31 4 -0.63 5 -0.5 6 -0.66 7 -0.66 8 -0.8 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 donor 1 7 acceptor 1 8 donor 3 5 6 9 cation 3 6 7 14 cation 5 6 7 9 11 14 rings 14 0 0 0 1 1 0 0 1 9