54691544 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 16 16 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 19 20 21 21 23 24 24 26 26 26 27 27 27 16 22 21 22 15 26 17 27 23 41 20 25 12 20 32 18 25 36 18 22 12 13 14 28 29 15 30 19 31 17 18 23 19 33 21 34 35 24 25 37 38 39 40 42 43 44 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 0.8098 3.645 -0.918 -3.0854 -2.2479 3.7979 -3.048 2.8707 -0.8584 1.3797 0.7813 2.1779 0.5713 -0.3064 -0.7262 -0.4864 -1.8138 0.0131 -1.6039 3.6266 4.2336 1.9092 -1.87 -2.7234 -2.2342 0.2471 -4.141 2.1717 2.7431 1.4473 -0.1562 2.7685 -2.3996 3.9882 5.322 -0.4637 -3.798 -0.0908 0.8974 0.7813 -3.2203 -5.0807 -4.1831 -4.0857 2.3356 2.0377 -1.5538 -1.7228 2.4901 -1.0689 1.3364 -1.0583 1.4952 1.7056 -2.1647 -2.3239 -1.932 -2.2486 -1.783 2.0748 -1.867 1.7525 -2.0999 -0.5354 0.8073 1.9979 2.1606 1.9131 1.556 -1.4822 -1.8223 -2.7591 -3.0088 -1.8933 -2.4262 -0.5287 -2.175 1.1369 0.7221 1.2587 1.9586 -1.2821 -0.6497 -2.4382 2.5064 -1.6796 -2.8193 -1.0278 1.6031 0.5475 2.429 0.6971 2.0829 0.7674 -2.4761 -1.3638 -1.7636 -0.8474 -0.7493 -1.2768 0.6098 -1.6187 1.0998 0.5259 0.2304 -0.719 -1.1287 -0.3273 -0.6601 0.3219 0.8057 -0.2008 -1.5804 3.2486 -0.257 -2.2823 -0.6336 1.245 -2.6803 -2.2244 -1.8618 -1.6737 -0.5867 -2.668 -0.0598 4.2708 2.9619 3.2725 2.1126 0.2867 -0.7086 -1.0081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034286D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 16753560192873402654 104564 63 18267602362731656596 10708813 3 17266947984085273458 12156800 1 15517203562187047884 12422481 6 18267049235368396627 128993 33 15751760986091905273 13140716 1 18412260602225002096 14251757 17 18410847755036019333 17357779 13 18338526351285374014 17492 54 18192140504141539572 19930381 70 18129944597449599595 20600515 1 16663169787822362142 20691752 17 17676210208179062547 20905425 154 18046033173301396439 23419403 2 18340472474060769941 238 59 17829030027495339069 3052486 1 17458334252378254599 35225 105 17025752224299701034 4340502 62 18267878181532499985 469060 322 17458644305988393767 5845 1 9867185998169477559 6287921 2 17267790866890193375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.06 5.88 3.96 2.3 2.61 0.44 1.17 -0.06 -1.17 -0.87 0.13 -0.91 -0.24 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.426 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.9 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 72 27 68 40 2 47 84 76 46 70 73 21 64 4 9 52 12 25 80 83 7 28 38 34 51 19 55 3 60 13 65 6 66 45 23 49 32 63 56 10 54 17 18 44 24 71 33 16 67 29 57 5 37 58 22 43 41 30 36 81 75 74 8 15 59 11 35 69 79 14 78 42 82 53 20 31 50 48 61 62 77 39 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.57 11 -0.14 12 0.44 13 -0.15 14 -0.15 15 0.08 16 -0.01 17 0.08 18 0.29 19 -0.15 2 -0.29 20 0.57 21 0.29 22 0.43 23 0.12 24 -0.14 25 0.62 26 0.28 27 0.28 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 36 0.37 37 0.15 4 -0.36 41 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.73 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 16 18 22 rings 6 11 13 14 15 17 19 rings 6 9 16 18 23 24 25 rings 27 0 0 0 0 0 0 0 1 18