9610382 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 17 8 8 8 8 7 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 2 3 3 4 4 5 6 6 6 7 8 8 8 8 9 9 10 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 11 14 19 7 15 14 10 11 24 12 9 11 12 23 10 14 13 25 26 27 28 16 29 30 17 18 20 31 21 32 33 34 35 22 36 22 37 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 8 9 11 12 23 3 1 7 -1 4 12 8 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 36 37 7.4066 -2.8069 -2.6478 1.0816 -3.4299 -4.1827 -0.1477 -2.5037 -3.3481 -4.2862 -3.154 -1.076 -5.3427 -3.1591 2.0963 3.4234 4.1789 3.8862 -2.4052 5.413 5.1203 5.8838 -2.6192 -4.7907 -0.8467 -5.438 -6.3177 -5.1299 2.104 1.89 3.8209 3.2987 -2.0013 -3.3403 -1.6706 5.9969 5.4743 -0.0923 3.1839 -1.9812 0.3604 -2.383 1.7955 0.3921 0.76 -0.189 0.4559 2.0836 0.6601 -0.0371 -1.633 0.0652 0.0261 1.1882 -1.1723 -3.3787 1.1516 -1.209 -0.047 0.597 2.4873 0.8331 -1.1254 0.3719 0.2763 0.8289 -0.9005 2.1275 -2.0828 -3.5182 -3.9403 -3.738 2.0649 -2.15 1.4897 -0.628 -1.0451 -0.3559 1.0964 0.6636 -1.0285 -0.5989 0.2036 0.9071 -0.2267 -0.1727 1.8261 0.1657 -1.3039 -0.6047 -0.496 -0.0727 -1.2377 0.153 0.5764 0.6894 -1.6752 1.0862 0.8954 1.8175 1.5396 2.8532 -2.0922 -1.7826 -0.9083 -0.1534 -2.2439 -1.1526 -0.5108 0.2339 0.9897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092A48E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.7768 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 11405975 8 18341332270747503992 12107183 9 17757545253677967912 12523318 42 18272646895962312730 12596602 18 17240769501271015144 12616971 3 17530967994893840044 12633257 1 18131081458376849193 13004483 165 17557415793876345583 13167823 11 18333731325679774790 13583140 156 18060125557904873284 13668630 136 14634873046107833376 14341114 176 18342179925967575116 14844126 61 18339359781458431075 14849402 71 18189898798630816404 15188451 53 17530685419888777257 15250474 111 18337385045769041390 15348495 7 18131062775706728048 15788980 27 17022900155682779764 16994733 274 15768943330010505713 17349148 13 16226051089432000744 17780758 139 18186518799930900032 17844677 252 18334863796908192580 1813 80 16515977981855105494 18927931 339 18335706056710103318 19377110 9 18114468967505667740 20554085 129 17984966113027681417 21859007 373 17461997661750399421 22061861 79 12973604435163606624 23198884 109 10447932776063397448 23522609 53 17169858604131174676 351380 3 16660646245949695440 4214541 1 18335702719668453956 5104073 3 18409164446311594288 531348 171 12180109982662192912 5364581 5 18127399262887442152 5924683 9 18343015640213771599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.18 16.34 2.65 1.32 22.76 0.98 -0.27 -0.64 -8.19 -4.18 0.8 -0.38 0.27 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 879.854 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 83 65 11 106 26 18 6 94 81 92 127 111 99 57 101 80 60 42 115 93 90 96 1 10 8 20 118 61 123 64 105 14 102 34 31 109 46 30 12 119 77 95 17 24 103 87 79 5 66 2 52 97 40 4 125 121 48 108 100 117 75 85 128 43 113 86 22 37 16 63 59 39 35 114 122 15 23 29 9 120 67 13 74 116 112 53 70 126 73 98 21 32 45 110 54 78 41 82 38 49 36 50 55 72 28 68 44 84 71 91 47 58 124 107 27 89 51 88 76 7 62 19 33 56 104 69 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.18 10 -0.03 11 0.57 12 0.33 13 0.14 14 0.71 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 -0.15 21 -0.15 22 0.18 24 0.37 25 0.06 3 -0.43 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.22 5 -0.57 6 -0.54 7 -0.51 8 0.26 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 6 8 9 10 11 rings 6 16 17 18 20 21 22 rings 22 1 0 1 1 1 0 0 1 8