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-1.7908 -2.3732 -1.2303 -2.6796 -2.1792 -0.5229 2.7155 0.5304 -2.3252 1.3603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C29D600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.4546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 142.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 16678870831020284197 12355185 1 18118973486013810262 12422481 6 17828787358202327635 12655364 131 17845639440257338104 1361 2 18410283727151431893 14725015 67 18189877748262070084 14918310 93 18116125867373275255 15484559 13 18116406229705340555 15790856 291 17023725910579999425 19315092 285 17846204575294129965 20764821 26 17688598160965944418 3493558 16 18127122193972079662 66674814 147 18412820274843875272 86090 222 18334003978287225397 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 874.75 8.89 8.21 3.6 2.94 7.5 -1.55 -1.92 2.62 1.69 0.62 -2.45 -0.68 3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1778.076 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 509.7 Conformer RMSD 7 2009.12.11 2 Diverse Conformer ID List 6 2012.02.08 1 149 74 153 160 142 13 112 14 157 75 130 111 35 3 108 96 139 27 7 137 161 40 73 124 5 103 147 110 12 162 91 119 2 158 138 57 106 10 126 134 151 37 113 55 128 19 125 152 69 77 105 56 34 156 44 129 48 17 36 118 102 136 90 100 9 146 78 116 155 60 135 141 25 144 6 163 109 98 53 43 80 101 92 33 54 85 97 11 159 93 70 86 26 58 120 64 131 114 104 88 121 132 143 140 72 150 39 95 4 123 28 89 107 94 31 71 117 50 115 133 79 63 49 21 23 38 51 30 82 145 47 81 99 41 127 148 76 154 29 61 62 24 83 45 68 67 122 59 65 16 52 46 32 20 42 84 15 18 87 22 8 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 62 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.54 14 -0.54 15 -0.57 16 -0.57 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.77 24 -0.77 25 -0.7 26 -0.7 27 -0.47 28 -0.47 29 -0.49 3 1.24 30 -0.49 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.58 38 0.58 39 0.28 4 1.24 40 0.28 41 0.69 42 0.69 43 -0.04 44 -0.04 45 -0.14 46 -0.14 47 0.62 48 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 74 0.5 75 0.5 76 0.5 77 0.5 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 28 1 10 acceptor 1 10 donor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 29 donor 1 30 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 31 33 35 37 rings 5 6 32 34 36 38 rings 6 27 29 41 43 45 47 rings 6 28 30 42 44 46 48 rings 49 8 8 0 0 0 0 0 1 6