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0.3427 2.6896 0.9008 2.0743 1.0545 1.909 -2.1737 -1.5962 1.2517 0.578 -1.8148 -2.8012 -0.4811 -1.1894 -2.1762 1.8254 -1.752 -3.3023 -2.6245 2.4464 -2.765 -0.1241 -1.4769 1.4779 0.4728 2.623 -0.5716 -1.1881 3.6021 0.4208 2.5077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443A9A900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.8285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.486 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16984872584290956552 11007060 377 17531258283502359380 11479125 193 13626956346517523142 11513181 2 18266751186018750150 11552529 35 18270114600281697881 11607047 403 17838601607476217600 12166972 35 18041558147780320919 13583140 156 16916495948438426028 13782708 43 17775566425430438846 14068700 675 18341045307087243547 14705955 166 16343154515635324515 15297060 5 18271529685064220515 17349148 13 18114188535778462370 17492 54 17095517417897193010 17909252 39 17542792357493012875 20028762 73 18408037403980926014 20511986 3 18042120968974841829 20775438 99 17187260900623193191 21033648 29 15769234782053962275 22393880 68 17603852399794805015 3388396 114 18119824739673132068 3459 110 13901906756650549357 463206 1 17967820474384617045 484989 97 17242468341267518651 57527585 103 17170150042550978803 581034 39 18200886058495019883 6287921 2 17975989665279570450 6669772 16 17690278630712348917 7970288 3 18270397325479728391 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 603.1 12.33 3.69 2.21 6.93 0.71 0.29 -10.5 -3.28 -5.07 -0.04 -0.18 0.3 -2.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1320.505 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 111 24 125 149 64 103 104 17 106 157 110 12 18 156 102 82 63 83 84 96 100 50 44 109 79 22 37 114 154 10 90 23 126 105 119 65 70 150 21 42 127 129 74 55 132 123 80 94 59 71 47 29 135 141 60 101 136 120 52 48 54 97 41 131 58 81 30 25 155 43 124 99 15 7 137 68 138 153 139 49 95 98 88 73 2 56 57 61 140 113 107 46 112 130 142 75 121 86 146 36 45 152 16 26 147 72 151 67 145 144 92 122 9 108 77 117 134 78 62 13 133 4 34 40 69 27 93 11 116 148 8 14 128 51 33 91 31 76 38 115 143 32 85 35 20 66 5 28 39 87 19 89 118 3 53 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.84 10 0.27 11 0.27 12 0.1 13 -0.15 14 0.27 15 -0.15 16 0.48 17 0.01 18 0.45 19 0.16 2 -0.81 20 0.41 21 0.17 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 4 -0.57 43 0.15 44 0.27 47 0.15 48 0.36 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.9 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 cation 1 2 cation 1 3 donor 1 6 cation 1 6 donor 1 7 acceptor 3 3 4 17 cation 3 4 5 16 cation 5 3 4 13 16 17 rings 6 1 2 8 9 10 11 rings 6 23 27 28 29 30 31 rings 6 5 12 13 15 16 19 rings 6 7 21 22 24 25 26 rings 31 0 0 0 0 0 0 0 1 3