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-0.142 0.4488 1.3151 -0.4985 0.7489 -1.0637 -0.1181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399FEDA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17913748778128727879 10940486 97 18190195490190828084 1100329 8 18410295818075447193 11014199 57 18410014364024628530 11200772 71 17972629644219206644 12422481 6 18269580315710247875 12788726 201 18263371437207613120 13402501 40 18054789477619850532 138480 1 15744444822719971217 14251757 5 18264788570742302868 14508693 111 18114176467263239778 14866123 147 17977664204314384210 15297060 5 17911514299131903833 15320294 125 17535741898172245210 15320467 1 18266458694081042562 15400415 2 17617659857044558820 15927050 60 17115784419775936021 17492 89 18338236088758408078 19930381 70 17834114521834348483 20764821 26 18337406953885138845 20775438 99 17694179621591405765 20775530 9 18267873950366818645 21781051 124 18115325397217597233 22113638 7 18335421210337585101 22121540 332 18201996673462172956 22223350 30 18271806865348195361 23559900 14 18196095666589012013 23572383 38 18269255984848159053 238918 7 17912922790728130830 3027735 51 17832411013156498821 3052486 1 18189904123777391582 3383291 50 18339077069873549897 3882209 13 18052224531434762879 463206 1 18409169909383354865 4756261 7 17761184998334147648 508706 21 18269271270647490510 5265222 85 17689741670349932244 5309563 4 17907864246828961815 56633871 153 18340497737554244971 581034 39 17689144622196856594 602551 16 18050005498580907588 613672 6 18268412676635878453 6201320 77 15908874875963242950 6433294 58 17761776569426797793 653340 110 18122618354279934936 9981440 41 17976547105185356617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.51 10.95 7.32 1.25 7.37 0.91 -0.01 -8.78 0.46 -8.82 -0.41 1.73 0.36 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.937 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 178 51 6 167 131 12 194 16 144 103 125 24 96 138 198 193 197 101 26 148 132 171 123 199 135 75 183 32 65 19 30 56 150 195 110 53 35 152 55 149 15 40 169 23 88 27 87 46 124 60 133 64 9 84 57 191 151 188 130 160 166 114 47 94 161 116 81 3 36 154 99 176 147 38 112 189 42 41 190 134 108 89 34 158 50 159 100 102 196 97 18 139 20 49 185 33 92 153 67 182 45 85 17 90 180 145 172 142 186 140 44 170 136 157 2 22 63 184 155 66 72 52 175 192 107 174 165 62 69 28 95 80 122 162 13 187 115 168 179 83 4 118 113 73 82 68 54 25 14 128 141 164 173 111 126 129 48 106 78 10 59 119 29 143 5 76 11 121 43 163 61 105 137 37 77 117 156 86 8 109 181 98 7 177 71 104 70 146 21 74 31 58 79 39 91 127 120 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.46 10 -0.14 11 0.12 12 0.57 13 -0.15 14 -0.15 15 0.06 16 -0.15 17 -0.15 18 0.23 19 0.41 2 -0.08 20 0.05 21 0.33 22 0.05 23 -0.11 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.57 30 0.28 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.48 7 -0.57 8 0.3 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 1 15 18 19 hydrophobe 5 2 7 20 21 23 rings 5 6 8 9 10 11 rings 6 10 11 13 14 16 17 rings 6 22 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 1