55726438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 12 13 15 9 11 15 8 12 35 13 24 39 14 20 10 13 32 12 33 34 16 17 14 18 19 20 21 36 22 37 23 38 25 40 41 26 42 26 43 25 44 27 28 45 46 29 47 30 48 31 49 31 50 51 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 8 5 10 13 32 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -1.4906 2.2822 -4.6986 -3.5717 -0.0121 3.0028 -5.9241 1.2142 -2.3607 1.746 -3.6613 -1.2693 2.2302 -4.841 -4.6297 2.4601 1.5224 -2.617 -4.9576 -5.8294 2.9506 2.0128 -2.7459 4.0401 -3.9156 2.7268 4.7088 4.3939 5.7316 5.4166 6.0854 0.9764 -2.0743 -2.5423 0.0603 2.6415 0.9831 -1.6843 2.8219 -5.8681 -6.6614 3.5068 1.8418 -1.9312 -4.0172 3.1094 4.443 3.9272 6.2524 5.6939 6.8818 -1.2395 0.2132 -2.4202 -0.3628 -0.8218 0.6684 0.6787 -0.9119 -0.899 -2.3257 1.0291 -0.9944 0.039 1.514 -1.2124 -2.7533 -3.2025 1.9247 2.8796 -0.5784 -4.0579 -4.5069 3.2824 1.6103 3.7604 -4.9347 2.1521 1.9968 3.0804 2.9252 3.4669 -0.5762 -0.2946 -1.9154 -0.653 -2.0802 -2.8955 1.6074 0.4327 3.2645 -1.2636 -4.3909 -5.1889 3.9657 4.8162 -5.9501 1.8594 1.6196 3.5023 3.2263 4.1895 -1.1109 1.7208 0.4057 0.5098 0.633 -0.4666 -0.671 -0.1267 1.117 -0.1896 0.2215 0.0723 0.5062 -0.3638 0.2165 -1.3089 0.8717 0.5013 -0.6586 -0.4046 -1.3669 0.814 0.203 -0.2687 -0.3769 -0.3053 -1.3664 1.0238 -1.1715 1.2189 0.1211 -1.1443 1.9837 1.4849 1.6327 -2.1426 1.7634 0.956 -1.4398 -1.1124 -0.6327 -2.2382 1.6418 0.4249 -0.6094 -0.3499 -2.379 1.9226 -2.0261 2.225 0.273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0352516600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18263644133556222300 10439779 11 17905320733227072120 10670039 82 18335991947415036244 10721379 63 18269848514769108974 11136131 41 18335127675535546450 11513181 2 18342737382415193751 12549972 3 17679610881115538419 13757389 114 17905617945058641180 14068700 686 18410862091863706391 14251764 38 18267582403918658577 14739800 52 18262503892775119192 14747282 125 17621618523657766484 15082195 135 18340483344406445205 15131766 46 18130520690552171753 15538507 32 17761501691314723317 15575132 122 18337391668033702521 15961568 22 18261110807142303357 16991981 162 17324960395411255772 19053607 189 18337100203148184680 20238998 120 17907012873391142946 21133410 127 18041560235203980052 21703447 108 18336546010811960315 23559900 14 18124587592395264227 244849 19 17897189960081410907 44249763 50 17629752638039973328 44802255 64 17978810213969711380 5219985 13 18339639070481072884 5265222 85 18195249051326837992 57527293 21 18060424578514468231 67856867 119 18337103458621715787 9981440 41 18261678172057659530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 14.75 6.66 1.21 5.09 4.24 -0.01 -14.61 -1.93 -8.23 -0.68 -1.17 0.08 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 139 23 6 51 93 191 121 171 148 48 74 179 69 164 188 203 49 181 116 172 27 43 19 63 90 167 157 20 173 162 206 119 59 150 156 40 72 44 152 140 81 24 117 73 107 170 120 108 205 197 21 160 169 35 144 161 166 101 199 124 141 111 45 207 201 64 163 129 53 158 145 192 133 185 38 82 18 11 202 110 66 131 106 84 175 180 200 135 52 102 8 165 15 85 55 36 34 91 67 100 153 118 194 103 208 89 75 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acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 10 16 17 21 22 26 rings 6 11 14 18 19 23 25 rings 6 24 27 28 29 30 31 rings 6 4 7 11 14 15 20 rings 31 1 0 1 0 0 0 0 1 6