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1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 8 20 22 53 3 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 79 80 81 82 83 2.0504 0.1958 0.2918 -3.5563 -2.0935 -5.9972 5.6762 2.3979 7.365 0.8661 -1.1721 5.3337 6.9564 5.7251 4.7468 3.4595 1.8325 7.3178 6.0851 0.8499 1.7775 1.1119 7.7059 0.046 0.0473 0.4747 -1.1847 -0.3271 -1.9865 -1.5576 -2.3987 -3.5329 -2.4738 -2.393 -4.7421 -3.6829 -4.8171 -4.4655 -5.9269 -7.1676 -5.6824 -7.1551 4.5879 6.2043 7.7639 6.902 4.7474 6.454 4.5605 5.4828 3.1029 3.6706 2.6054 6.5911 8.2991 6.155 5.2803 1.8177 0.6542 6.9634 8.6828 7.7843 1.4621 -1.5849 -1.2112 0.0356 -2.9421 -3.4876 -1.6415 -5.6221 -3.706 -4.767 -3.9713 -5.0491 -5.8768 -8.0641 -7.2399 -5.3928 -6.1754 -6.4001 -7.1188 -6.2892 -8.0595 -0.0293 -0.0857 -3.706 4.7707 5.7186 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2.4574 -2.3313 -3.3579 4.2762 3.8321 3.6198 0.6553 -2.0022 -2.5972 1.1606 -1.5859 -2.5065 0.7298 -1.2767 1.8904 0.6186 -0.7146 2.8682 2.8298 2.7057 2.6813 -2.3603 -1.0489 -1.1913 4.9871 4.962 4.9636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5999700000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.0458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17838350927182910087 11456790 92 18115316687219372587 12925494 130 18127395779974367428 13782708 43 15936964274921273170 15131766 46 15840415090515072554 16067689 68 16371543922765138842 16114785 44 17915714596916858638 21049683 118 18120361061377047658 21796203 349 18191596461040362937 23516275 137 16483040840267499821 23845131 108 18051406275935628828 24771293 8 17916586599837675054 3552219 110 17968666033644785452 6609424 69 18125191315259216735 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 813.94 18.41 7.91 3.28 15.02 14.43 3.15 -3.66 21.76 -17.92 -1.12 -1.72 -2.16 7.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1693.594 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.9 Conformer RMSD 7 2010.07.16 1.4 Diverse Conformer ID List 6 2012.02.08 3 110 90 16 100 105 75 109 5 106 92 111 23 20 87 22 1 67 32 113 13 34 81 66 82 108 94 84 35 9 88 21 57 37 27 98 95 112 93 25 114 86 4 26 29 38 103 55 30 78 102 18 62 80 64 104 73 24 53 71 101 43 107 31 60 15 76 54 74 45 28 63 10 58 91 17 47 44 83 6 33 40 14 65 72 19 51 85 69 77 42 97 61 79 41 36 48 52 96 39 2 50 68 59 70 56 49 11 46 99 12 89 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 16 0.3 17 0.36 18 0.27 19 0.27 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.27 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.12 32 -0.15 33 -0.15 34 0.63 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.43 5 -0.57 6 -0.36 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 -0.66 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 17 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 35 36 37 rings 6 7 9 13 14 18 19 rings 42 1 0 1 0 0 0 0 1 4