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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 -4.9233 -8.539 5.8565 3.0778 7.8128 1.61 -6.4928 4.1179 -0.96 -3.2524 -3.1043 3.5331 4.9259 2.6471 4.0853 3.4146 4.9237 5.0927 3.7662 7.2096 1.7094 0.98 1.0483 7.8753 -0.3414 -1.0671 -0.4098 -2.4532 -2.3076 -4.5102 1.8678 -4.898 -5.3657 -6.1412 -6.609 -6.9968 -7.1823 4.3218 2.9151 5.3327 5.7788 1.779 2.2603 4.7189 3.3187 2.7372 4.1767 4.4479 5.9012 5.6149 3.9637 3.1645 1.6287 7.5599 8.9601 7.6261 -0.9567 -2.9573 -2.7999 2.3786 2.5162 0.93 -4.2391 -7.2766 -7.4573 -8.0949 -6.5304 0.7565 -1.8696 1.3456 1.4419 0.3482 0.074 -1.587 -1.9262 2.753 0.7549 2.0783 -2.7194 -2.7671 -3.8398 -3.8891 -4.7307 -0.8313 0.3089 0.8996 1.2355 1.4186 0.7339 2.0922 2.3831 2.0994 1.4044 0.7246 1.4344 2.707 0.1373 0.8104 -0.4236 0.0767 -1.0454 -0.5449 -1.1059 -0.7385 -3.1498 -2.0868 -2.1766 -3.2031 -3.4045 -4.4436 -4.5279 -3.4575 -5.4598 -5.2978 -0.4106 -1.1876 -0.0417 1.7233 0.1426 2.6327 3.3259 2.2914 2.3652 0.1751 0.9241 3.2353 0.1492 1.6672 1.1485 -0.403 -0.593 -1.332 -0.3333 0.0794 -3.284 -0.3084 -0.0811 -0.108 0.6366 -2.0364 1.8759 0.0743 2.0623 -0.745 1.1946 -1.016 0.9686 -0.4694 1.5803 0.5008 -0.465 0.5418 1.0147 0.0482 -0.0605 -1.0261 0.9708 -0.6488 1.0632 0.082 -0.9581 0.2077 2.0736 -0.6583 -3.2309 0.5586 -1.7583 0.6753 -1.6416 -0.4248 2.7913 -1.6476 -1.66 1.7964 0.4315 0.0419 -1.2981 2.2059 2.2365 0.9585 -0.0476 -1.3617 -0.8173 1.4401 1.7109 1.5328 1.7169 -0.1949 -0.5436 -1.7128 -1.7198 -1.7028 2.881 -3.9362 -3.0222 -3.6828 1.4233 -2.4994 3.6674 2.3435 3.1144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E26EA00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 125.8617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 12107780787708770168 11135926 11 18411979186876576271 11456790 92 12535350078637831966 12422481 6 16558467479207995253 13782708 43 18260265270569697191 14118638 360 18342174440872520424 14394314 77 18130796633784824601 15082195 135 11170205310271576113 15347590 135 17774990315844318672 15448158 91 17973447594834704130 15776043 110 17632021940145726019 18335252 114 9295293811643004224 18365409 1 18194687201643855926 19315092 285 18192140513333023338 19841028 212 18335414617336010650 25222932 49 18201722830125246108 2838139 119 9439409012746297395 44880568 143 17023179396860279213 50009960 94 17972020462769384346 5028188 123 15195008314234819708 58902169 19 11530760440016205275 6058803 2 17983305833384952560 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 715.91 22.68 4.18 2.41 11.33 5.1 -0.9 7.28 1.11 -6.85 1.74 3.72 -0.7 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1505.455 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 38 22 113 89 141 52 71 158 125 123 2 104 107 148 144 127 26 94 131 122 129 121 95 134 16 31 70 53 152 115 166 44 110 76 72 83 160 7 15 103 40 119 154 146 143 65 112 91 167 116 87 114 35 140 82 84 153 145 111 46 37 155 63 165 97 49 128 159 23 12 67 156 93 58 163 130 43 41 135 132 161 102 13 50 124 73 32 96 88 48 162 101 157 100 14 62 99 164 118 105 61 60 79 57 90 126 28 139 78 36 21 151 59 34 74 24 81 11 85 17 117 120 98 86 150 47 3 54 18 136 64 6 68 109 75 92 51 147 33 9 27 77 1 29 30 142 8 149 69 55 19 133 106 80 45 42 137 108 138 56 5 25 10 66 39 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.18 10 -0.6 11 -0.62 12 0.27 13 0.27 17 0.27 18 0.28 19 0.28 2 -0.18 20 0.66 21 0.08 22 0.08 23 -0.15 24 0.06 25 0.31 27 -0.15 28 0.41 29 0.47 3 -0.43 30 0.1 31 0.28 32 -0.15 33 0.18 34 0.08 35 -0.15 36 0.18 37 0.28 4 -0.36 5 -0.57 53 0.15 57 0.15 58 0.4 59 0.15 6 -0.36 63 0.15 64 0.15 7 -0.36 8 -0.81 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 10 11 28 cation 3 9 11 29 cation 6 21 22 23 25 26 27 rings 6 30 32 33 34 35 36 rings 6 8 12 13 14 15 16 rings 6 9 11 25 26 28 29 rings 37 1 0 1 0 0 0 0 1 3