272806 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 8 8 8 8 7 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 9 10 20 34 20 7 9 24 8 9 12 10 22 23 13 20 11 15 16 14 25 17 26 17 27 18 28 19 29 30 21 31 21 32 33 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -0.5483 1.3434 -2.5889 -1.007 -0.3686 -2.5143 1.0381 -2.9832 -1.0574 1.8295 3.162 -3.3638 -4.3568 -4.7374 3.9614 3.6409 -5.2338 5.2395 4.919 -2.0927 5.7183 1.2483 1.311 -0.8682 -2.9844 -4.7768 -5.4205 3.621 3.0306 -6.3037 5.8636 5.2915 6.7137 -1.9839 -1.0403 0.9293 2.8107 1.8086 -1.1073 -0.6907 -1.3867 0.6052 -0.9545 -0.0754 -0.0262 -1.7801 0.8218 -1.5635 -1.1692 1.1643 -0.2626 -1.1218 1.2115 1.7583 0.0686 -1.9531 -1.9776 -1.0117 -2.7957 1.8227 -2.4076 -2.1061 2.0639 -0.0944 -2.0108 2.138 0.1055 3.5826 -1.4583 1.4822 0.5348 -0.7535 0.8511 -0.2262 0.8933 -0.1451 -0.3437 0.9278 0.3479 -0.2025 -0.0356 -0.093 0.3386 -0.1992 -0.0093 -0.218 -0.756 -0.1697 -0.7655 1.805 0.014 1.7307 -0.2675 0.0177 -0.0735 0.7707 -0.2052 0.0728 -0.2225 -1.1831 -1.1984 0.5127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000429A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11891620182971742398 10366900 7 18409158935668177875 10498660 4 18041267794979647620 10595046 47 18408324402115968598 10730089 173 18410013243180589132 12011746 2 18342166757597871765 12107183 9 17687178691116850034 12236239 1 17967251992069966630 12390115 104 17987246521581718937 12916748 109 18334859424535922618 13897977 58 18408323280986975589 14251751 93 18337668603540717636 14341114 176 18333736818420797918 14787075 74 18041277764004709115 15183329 4 18114187398514436446 15196674 1 18408321090179387580 15375358 24 11386362621438119955 15575132 122 17748824090444209581 15788980 27 13830133892642058218 17834072 14 8142086485098920538 17834072 33 18261110785677515758 20300324 65 18409450292884217977 21033650 10 18195837110138177868 21267235 1 18337113462423526219 21652331 79 18333167267234524540 221357 26 18343300379281023064 2297311 6 18342181076654878631 23175994 123 16487254387129938491 23198884 109 18041006137646509870 23402539 116 18409444812559033807 23557571 272 18343871008482813495 23559900 14 18341042016673296841 3004659 81 18412266104516276478 4214541 1 18410855430332598028 474 4 17240489147586139196 54446538 1 18334575733350922924 57005193 9 9079118860317820465 7495541 125 18131348644044650616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.71 12.61 2.06 0.98 6.78 0.83 0.05 -0.84 -2.2 -1.31 0.06 0.43 -0.01 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 49 18 107 82 40 34 67 26 21 113 22 57 94 23 103 30 62 64 72 76 37 68 13 88 53 14 19 108 81 84 20 78 63 96 28 2 75 61 8 42 25 51 100 52 66 24 9 101 111 114 7 70 118 65 55 97 104 15 36 6 54 99 44 59 33 45 83 93 50 32 112 29 80 41 56 3 117 60 90 109 58 12 98 110 74 116 85 79 86 35 77 46 105 92 10 87 31 38 47 16 39 95 4 43 48 115 89 11 106 91 5 71 27 102 69 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.42 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.73 6 0.09 7 0.36 8 0.09 9 0.54 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 20 anion 6 11 15 16 18 19 21 rings 6 6 8 12 13 14 17 rings 21 0 0 0 0 0 0 0 1 4