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-3.1174 1.7477 0.2584 1.471 2.851 2.7123 0.6498 0.226 0.2776 -0.8435 1.447 -0.7952 1.4954 0.3743 -0.3929 -2.2655 0.6251 -0.7282 -1.5453 0.1038 -0.2487 -1.8915 -2.3742 -1.0446 -1.8326 -0.8441 -1.3154 -3.6769 -3.4897 -3.3395 1.8895 1.3642 3.8267 3.5826 -1.1812 0.5842 1.6906 0.8684 -0.7925 -1.7628 2.3276 -1.6968 2.4094 -0.5668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B3FC100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 15263374967548242743 10794284 68 18051412074996300124 10928967 22 17386558201778765722 10939801 23 18263369251554913356 11135609 149 14635130302207216024 11211813 140 17677872596334327368 12422481 6 18202279212815202908 12633257 1 18336549438100767839 12712778 12 18338505426172806211 12717326 68 17409065342053339427 12788726 201 18260557740224484676 14279260 333 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OpenEye Scientific Software 2019.06.18 617.32 14.87 4.51 2.28 5.54 2.5 -0.37 2.31 -5.93 -6.52 0.98 4.34 0.36 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1320.807 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 132 50 146 35 61 88 73 57 2 160 134 110 51 77 127 140 111 34 56 43 112 100 157 90 119 60 67 36 69 126 101 159 86 40 52 137 96 41 3 63 114 75 5 26 47 116 30 118 153 149 138 72 64 150 7 154 37 128 125 49 141 158 98 18 19 29 151 17 156 62 136 133 120 109 155 115 147 129 23 28 122 143 83 32 80 79 9 95 44 33 74 104 93 106 148 8 13 108 131 38 99 130 16 68 84 42 55 142 59 105 139 78 121 145 12 144 14 123 107 152 20 117 65 91 58 24 4 87 10 76 11 85 54 31 161 66 25 92 39 97 15 6 45 70 22 71 53 89 81 135 102 124 27 113 94 103 48 82 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 11 0.27 12 0.27 13 -0.18 15 -0.33 16 0.33 17 -0.15 18 0.18 19 -0.15 2 -0.34 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.96 4 -0.36 44 0.27 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.37 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 7 -0.73 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 5 6 13 14 15 17 rings 6 14 17 19 21 22 23 rings 6 26 27 28 29 30 31 rings 6 5 8 9 10 11 12 rings 32 0 0 0 0 0 0 0 1 2