11488813 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 36 8 9 17 24 20 58 23 24 26 20 26 57 10 13 37 11 14 38 12 39 40 12 41 42 18 19 43 44 15 45 16 21 17 46 47 20 48 49 50 22 51 52 53 54 55 23 56 25 28 27 59 60 31 29 32 30 61 30 62 63 33 64 65 66 67 34 68 35 69 36 70 71 72 73 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 10 13 37 1 1 9 1 14 11 38 2 1 17 2 20 16 48 2 1 20 3 7 17 52 1 1 14 9 45 15 16 21 1 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 68 34 2 1 34 33 69 35 36 70 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 3.4085 -1.4047 -2.885 3.4603 -0.3423 -4.1636 -3.8883 4.7309 3.3558 5.7152 4.2722 5.6653 4.6793 1.9292 1.05 -0.3165 -1.4452 6.7539 4.2446 -2.8069 1.323 3.1399 2.7354 -0.8292 1.3705 -4.4756 0.4844 -0.8771 -0.2184 -0.2446 -5.5595 0.4171 -6.2409 -7.3031 -7.9915 -7.743 5.038 3.7064 6.7256 5.4323 3.9161 4.2613 5.6713 4.0002 1.5981 -0.2811 -0.5114 -1.3536 7.7421 6.6802 4.8819 -2.9438 1.4281 0.4967 2.2249 2.4954 -4.204 -2.8676 1.5131 0.9171 -1.4102 -0.8201 0.2842 -5.7764 1.4138 0.0224 -0.2305 -5.9978 -7.5527 -8.7843 -8.2882 -6.6858 -8.1078 -0.7743 -1.2766 -4.5304 4.3816 -0.39 -0.8954 -2.4344 -0.4562 -2.0877 -0.4133 -2.1554 -1.7308 0.853 -2.3711 -3.1796 -3.445 -2.6118 -2.468 2.0597 -3.1876 -3.9081 2.7585 3.9322 -0.2919 4.5303 -1.3439 4.3902 0.9456 3.2827 2.0433 -0.7512 5.6062 0.3149 0.9337 2.0004 2.6702 -1.2446 -2.814 -0.1868 0.3664 -1.4671 -3.1659 1.0582 0.7068 -1.8759 -3.2471 -4.5198 -2.5894 -2.1362 -3.4187 2.3634 -3.1789 -4.9811 -3.7649 -3.5628 2.4712 -2.7266 -4.5098 5.5834 4.0629 0.9255 3.2914 2.015 -1.2004 5.8641 6.4608 5.4526 0.734 0.5057 2.401 3.62 2.9107 2.0566 0.4444 -0.4408 0.1877 -0.4846 1.4112 -1.3813 0.3368 0.9159 -0.1374 -0.2616 -1.3716 -0.9886 1.72 -0.5309 0.0938 -0.5142 0.1126 -1.2466 0.9336 -0.2643 1.3813 1.2252 0.4007 0.2965 0.6982 -0.283 -0.5151 -0.5137 -0.8275 -0.0787 0.5486 -1.4021 0.1063 0.8685 0.4361 -0.8754 1.618 0.6043 0.0974 -0.9785 -2.1498 -1.7979 2.1403 2.5701 -1.4435 -1.5942 -0.4135 1.206 -0.9467 -1.7638 0.108 -1.3518 1.1913 2.0851 1.8918 2.0484 1.2568 1.1595 0.9683 1.5783 -1.4587 -1.7352 0.8676 1.5128 -1.7741 -0.8427 -2.2718 -0.8651 1.8358 1.062 -0.9046 -1.024 -1.7048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF4E2D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18193550074086443479 10653451 467 18339359656999033029 10864689 126 18338237063647496974 11513181 2 16974779209624290660 12107183 9 18264479749667088305 12788726 201 18115869607500861602 12925494 130 18338794619875855555 14020679 6 17968096473420808259 14117953 113 18341615884691599334 14394314 77 18265621992272196709 14415360 78 18262221271822472519 14725015 67 18337664218932892842 14790565 3 18194679491555086403 14849402 71 18410017611995616555 15439362 3 18267307723290397680 15840311 113 18060702780319475513 16067689 134 18411429422874362525 16087824 20 18193563273032257349 16112460 7 18341624736714434473 20642791 35 18411980247786791651 21792965 270 18337125548666842929 23559900 14 18271805782842362746 24771293 8 18199734990232381480 3493558 16 18130516304867698953 394071 54 18272656706115665451 4144715 1 18190183584467357379 44426701 206 17560512919819353917 5265222 85 17111858617830004188 9961470 85 18341609378096110505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 700.67 16.92 7.73 1.26 26.02 6.96 -0.08 0.54 0.5 -2.75 1.12 -0.97 0.27 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1421.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 7 8 6 3 5 9 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 36 4 4 0 6 6 0 0 1 26