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1 1 1 1 1 1 19 3 21 23 41 1 1 20 17 22 21 42 2 1 21 6 19 20 43 1 1 22 1 2 20 44 1 1 23 1 19 32 45 1 1 24 2 26 25 46 2 1 25 18 29 24 47 2 1 26 7 28 24 48 2 1 27 3 30 5 49 2 1 28 4 26 35 50 1 1 29 4 25 9 51 2 1 30 8 27 31 52 1 1 31 10 33 30 53 2 1 33 12 34 31 56 2 1 34 5 33 36 58 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 74 75 76 77 78 -0.4718 -2.1954 2.9887 -5.8212 4.3811 2.3308 -3.8999 5.0621 -5.2248 7.7087 0.0011 7.0154 -5.8853 4.6455 -1.6742 -4.6593 -0.4886 -4.1316 1.827 0.0058 1.3755 -0.9983 0.7152 -3.1765 -4.4263 -3.5292 4.121 -4.6915 -5.5529 5.3131 6.5983 1.0825 6.7805 5.5148 -5.1636 5.601 -1.2878 -4.2751 -1.6383 -3.8765 2.0361 0.114 1.365 -1.2365 0.4911 -2.8038 -4.7647 -2.6459 3.895 -4.38 -6.4699 5.4219 6.5697 1.2503 1.9745 7.662 -0.2777 5.3364 -3.7977 2.3771 -5.8239 -4.3133 -3.9738 5.3832 6.5871 4.9555 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0.7534 -0.3898 -1.5394 -0.0154 -0.0248 0.9566 1.9971 0.219 -0.289 1.3438 -1.1245 0.9018 -1.836 2.411 -1.191 -2.6886 -2.5647 -3.1379 -2.1503 -2.9885 1.7754 2.2737 0.9844 1.1387 -0.7346 0.6508 -0.9782 -0.549 -2.2239 -4.2085 3.0049 2.926 3.7202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367A8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.3668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18262805043355689147 105312 117 18408878525436973447 10864689 126 18341334379581493564 13782708 43 18263372553952332258 14202776 33 17822866380279613071 14747281 78 17911808964465110605 14856354 85 17313391161948307515 14955137 171 18339931531572625096 15183329 4 15913330191346587732 21033648 29 18410291389251807556 23522609 53 16516268265920724468 23569914 152 16764226584499893180 23569943 247 16915674583462747806 249057 25 16588307237106803734 4058900 60 18118967984307740705 508706 21 18339641260545336727 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.31 18.1 4.53 2.33 20.81 1.96 0.73 -8.44 0.07 -8.71 0.55 0.67 0.13 4.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.164 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.2 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 11 21 23 6 7 17 12 10 26 4 25 9 8 15 28 14 24 27 19 16 29 13 18 20 5 3 22 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.28 24 0.28 25 0.3 26 0.28 27 0.56 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 57 0.37 59 0.37 6 -0.68 60 0.4 63 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 74 0.4 75 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 19 20 21 22 23 rings 6 4 24 25 26 28 29 rings 6 5 27 30 31 33 34 rings 40 15 15 0 0 0 0 0 1 4