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-3.8816 -2.3979 10.2846 -3.7725 7.1815 4.6191 3.3907 0.0506 1.0795 -1.5705 -5.3553 6.2221 6.465 5.2666 5.5187 8.1221 3.425 9.3952 2.343 1.1847 2.2039 -3.7008 -2.9721 -1.187 2.1267 -4.2655 -6.1457 -7.5122 -5.5696 -8.3024 -8.1597 -6.3599 -7.7263 6.7528 5.6454 5.8894 7.1616 5.8159 4.5346 4.9436 6.0942 7.6795 8.4178 9.8908 9.2076 2.3887 -4.4799 0.1945 11.0918 -3.4617 -2.9641 2.5898 1.0877 2.6521 -5.8228 -9.3686 -9.2061 -7.648 -8.1456 -5.9268 -8.3415 -2.4986 0.8555 -3.0114 0.5445 -1.0511 0.1499 1.7943 0.9148 2.1838 2.4208 0.0101 -0.9721 -1.2252 0.2098 -0.0512 -2.1507 0.8462 -1.9309 0.515 1.2238 2.4143 1.6637 2.8006 1.4825 3.469 0.6795 -0.9889 -0.77 -2.1834 -1.7456 0.4995 -3.1588 -2.9399 -0.833 -1.9036 -2.161 -1.2786 1.1561 0.1867 -0.2707 0.8656 -3.1301 -2.2034 -1.0002 -1.9018 -0.2609 2.0611 0.1789 -2.8419 3.0819 3.6977 3.1167 3.7351 4.3673 0.4945 -1.5921 0.5575 1.3688 0.5686 -4.095 -3.6995 -0.0994 2.1233 0.0192 -0.9021 0.3576 -0.0308 -1.2079 1.0849 -0.6473 0.2112 0.7551 1.4658 -0.9119 1.2832 -1.1737 0.5707 -0.2486 -0.2308 0.5412 0.2949 -1.3516 1.1849 0.4865 1.0163 -2.4028 0.2131 0.1388 -0.0367 -0.2935 -0.6446 0.4137 -0.9016 -1.077 2.4156 1.5459 -0.9067 -1.7552 1.3706 2.0984 -2.0822 -1.3555 0.3455 1.6276 0.0662 -1.3076 1.2967 1.843 1.7702 -0.4958 -0.4528 1.119 -3.3296 -2.621 -2.0654 1.5183 -0.7888 0.0943 -0.0128 1.5064 -1.2446 -1.5503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341037F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.2831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.111 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14333410038435474089 10100884 174 18412261744613236130 10930396 42 15482667966852618339 11103572 95 17845943905497443543 11135609 99 18202281420676280070 11386260 185 16370731469560756148 11963148 33 18189894215589325874 11991303 11 15285644343393194995 12013929 27 17896884451280490639 12013929 94 18273216383968885842 12166972 35 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397830 11 17988632017891180784 406291 66 18411417336482677719 42767 46 18335414681829130914 44802255 64 13623538948002386217 4760202 70 18261966215437733724 50009960 94 16485549144207733415 5085150 59 18060422430592989815 54039377 194 18409167718638836447 5718773 13 18342457058109876993 58902169 19 18186807998071569429 5937810 71 13045936868427938903 6201320 221 15575819631682707866 636775 72 8286191756164543802 6691757 9 18056482755919529641 6697151 62 17603865637217158304 96874 4 18410570703933996323 9689198 14 11097850779184481777 9962374 69 18334579036766271016 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 638.24 30.29 3.79 1.52 24.68 0.38 0.13 35.04 1.77 -0.47 1.49 0.73 -0.93 -3.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.999 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 365.1 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 77 122 34 9 69 103 174 44 110 100 129 157 93 106 176 179 67 65 105 108 171 130 7 48 136 143 68 159 140 98 40 49 144 180 169 29 4 91 31 150 43 80 94 131 170 19 141 99 36 172 133 66 76 164 95 33 181 178 148 125 96 162 38 28 41 158 85 74 89 124 73 132 116 112 61 13 153 134 154 23 161 51 121 135 87 145 155 56 83 24 53 113 81 11 166 168 173 84 97 137 82 59 37 138 115 79 2 75 149 107 118 30 71 47 45 165 86 52 111 16 63 60 58 55 64 142 126 146 120 167 128 156 163 177 92 151 127 17 147 175 117 102 72 88 101 32 26 35 123 78 8 25 139 14 12 42 119 90 109 20 6 54 10 160 27 39 21 22 104 5 50 114 152 62 57 46 18 70 3 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.7 11 -0.55 12 0.27 13 0.27 14 0.37 15 0.37 16 0.27 17 0.41 18 0.28 19 -0.15 2 -0.37 20 0.41 21 0.48 22 0.29 23 0.25 24 0.64 25 0.14 26 0.57 27 0.12 28 -0.14 29 0.18 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.57 46 0.15 48 0.4 49 0.4 5 -0.81 55 0.37 56 0.15 6 -0.84 60 0.15 61 0.15 7 -0.62 8 -0.55 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 8 donor 3 6 7 17 cation 3 7 9 21 cation 3 8 10 24 cation 5 2 10 22 23 24 rings 6 27 28 29 30 32 33 rings 6 5 6 12 13 14 15 rings 6 7 9 17 19 20 21 rings 33 1 0 1 0 0 0 0 1 12