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0.8089 -0.7288 0.7795 -1.0426 0.4948 -1.0561 -2.0443 1.7867 0.3781 -0.6273 0.7717 0.0999 -1.6337 0.3337 1.8253 0.9596 1.004 -1.4875 -2.5862 -3.0537 -0.4571 -0.7652 -2.0173 -1.5277 2.5952 1.267 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04079C0600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.7898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17917130755293459359 10165383 225 18337394946085214828 12107183 9 17984145855350704593 12596602 18 18335138726628466675 12633257 1 18059565884790206110 12778500 126 18131638884754492649 13533116 47 18411700980623334891 13673619 4 18263081029105479086 14341114 176 18131066004683565722 14347424 109 18412261718784403019 15183329 4 16702308958077471419 15238133 3 17131833140354124586 15348495 7 18411138061178140835 15475509 35 17386555874243907178 15475509 84 18129944455605422712 1813 80 17240483598129736205 20465049 17 18200885067000607486 21033648 29 18129655442997407193 21130935 74 18409452505795358107 21859007 373 17969492729145579253 23559900 14 18267571425533707855 255183 451 17416141481574050806 3178227 256 18410852132072690618 3411729 13 18342175626494432260 34797466 226 16732987543625092821 394071 54 17968656133223480301 4073 2 18263648527408330379 4340502 62 15213300880510895404 5104073 3 18409166572067068049 57527306 92 16516249669408860308 57527452 28 14201388392656559448 57527585 103 16330484593809035670 58260988 587 18261397801747626648 70251023 43 18041839485634433202 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 587.35 16.87 3.19 1.76 43.79 0.48 0.31 2.98 5.61 -6.26 -0.17 -1.06 -0.77 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1227.386 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 109 164 145 138 84 75 71 130 147 143 35 119 99 121 63 38 117 166 106 39 167 94 90 125 165 139 115 142 144 85 100 146 128 58 78 53 29 33 60 127 83 93 155 65 10 126 62 72 124 24 32 95 69 136 48 157 141 97 68 163 148 7 80 28 66 150 152 113 160 42 153 9 161 120 134 6 162 98 158 114 27 22 73 104 37 41 16 20 44 110 111 64 61 76 88 34 46 51 173 170 172 36 74 82 137 103 154 17 168 101 54 31 175 30 87 81 169 140 171 59 50 108 131 132 174 13 102 118 3 92 116 49 156 15 55 105 89 159 11 47 86 77 56 151 123 91 149 25 122 21 133 43 79 129 18 45 40 23 67 70 52 112 96 107 26 8 19 57 4 12 135 5 14 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 0.27 11 0.27 12 0.37 13 0.37 14 0.27 15 0.41 16 0.28 17 -0.15 18 0.41 19 0.97 2 -0.33 20 0.48 21 0.1 22 -0.05 23 -0.14 24 -0.05 25 0.14 26 0.18 27 -0.15 28 0.14 29 -0.15 3 -0.68 30 -0.15 4 -0.81 43 0.15 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.84 52 0.15 56 0.15 57 0.15 6 -0.62 7 -0.87 8 -0.57 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 3 donor 1 4 cation 1 7 cation 1 7 donor 1 8 cation 3 5 6 15 cation 3 6 9 20 cation 5 2 8 19 22 24 rings 6 21 23 26 27 29 30 rings 6 4 5 10 11 12 13 rings 6 6 9 15 17 18 20 rings 30 1 0 1 0 0 0 0 1 3