54801 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 17 8 8 7 7 7 7 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 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 20 22 22 22 20 15 17 22 5 9 11 10 12 8 15 32 21 41 42 9 10 23 24 25 26 27 13 28 29 14 30 31 33 34 35 36 37 38 16 17 18 19 20 39 21 40 21 43 44 45 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 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 -3.887 -0.3377 -2.6126 3.9237 4.0333 0.4539 -5.8583 1.8501 2.5018 2.6816 4.6981 4.9448 4.6151 5.0868 -0.5437 -1.9411 -2.9026 -2.2306 -4.2089 -3.5369 -4.5261 -2.2037 1.9759 2.2626 2.1592 2.3137 2.5872 4.3718 5.7538 4.6218 5.9393 0.213 4.9043 3.6116 5.2991 5.2767 4.2194 5.9435 -1.4836 -4.9756 -6.1055 -6.562 -1.955 -1.3175 -3.0183 -3.0661 1.153 2.2704 0.5529 -0.9016 -0.3616 -0.7709 -0.1799 0.8662 -1.4084 0.996 -1.1824 2.4976 -2.6716 0.3302 0.0486 1.0319 -1.2074 0.7481 -1.4913 -0.5135 3.2596 0.0944 1.8787 0.7617 -1.905 -2.1401 0.499 0.7337 -0.6959 -0.7852 -0.9403 3.0265 2.8272 2.8149 -3.2125 -3.119 -2.8545 -1.9938 1.5149 -1.6802 -0.0496 4.1724 2.9315 3.4811 1.1293 -1.6888 -0.9849 0.3263 0.21 -0.1196 0.8011 -0.3924 0.4832 -0.0809 1.482 -0.9014 1.6629 -1.1398 -0.8004 -0.3819 -0.4955 0.1132 -0.0973 0.5114 0.4061 -0.0427 -1.449 0.1405 1.5223 0.8267 -0.8872 2.4055 1.3367 -1.8316 -0.661 0.6785 0.7482 1.9502 2.4574 -0.2061 -1.6319 -1.7986 0.1724 -0.1829 1.1685 0.7177 -0.5909 0.5098 0.6541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D61100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.8582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18263910082547787874 10369192 42 18196927997846949444 11045977 3 18412824664131821901 11370993 144 18202006508003441843 11405975 8 18340764837011483178 11545043 162 18337673001718870134 12236239 1 16153430528086819566 12403259 415 18412542085285290668 12507560 40 18342736304035620676 12596602 18 17846786243026224715 12616971 3 16272203068263978084 13533116 47 18202287991660134434 13583140 156 18201994413602337716 13675066 3 18341608222475068388 13911882 115 18339083804144938658 13955234 65 18060413626168300906 14178342 30 18041269972633262544 14341114 176 18411423907655812680 15042514 8 18261404377443043531 15880784 105 18060702822826647131 15961568 22 18114743858398338300 17349148 13 15719384027971339472 17804303 29 18335708221647751559 17844677 252 18059860532478949904 1813 80 17167580513856831869 18222031 100 17385726897920241526 19433438 28 18411417285106191152 20510252 161 18338233770050769513 20645477 70 17632293441907500302 21033648 29 17988344997467982560 21065198 57 18341048536633527414 21065199 12 18412541016043986864 21065201 7 18260264114590205786 21267235 1 18113914757947817499 21365058 113 17845394175959729604 22122407 14 16845303777800300595 221490 88 18343021060989623240 22943178 12 18411974741965129102 2297311 6 18335996289299177759 23557571 272 18335710407432716535 23559900 14 18408041792782647324 268830 7 15482375517886203000 2838139 119 15912485668054384209 3004659 81 17386013909384447559 4214541 1 18335704875483216500 5104073 3 18339918221563751664 5281201 14 18273213067605163372 59755656 215 18261958444929518503 8863177 126 18411986858200590838 90127 26 18273210868260056940 9709674 26 18411416198252800502 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 422.96 13.01 3.08 1.26 4.79 0.41 0.11 -3.82 3.07 0.01 0.34 0.84 0.2 3.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 865.876 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 73 18 24 49 62 6 32 33 59 65 25 5 68 30 10 53 2 74 57 27 44 67 20 72 7 17 36 63 29 23 40 16 22 38 13 60 64 8 69 26 14 71 54 56 46 45 21 75 28 47 61 55 19 66 39 3 11 76 43 31 37 35 4 42 70 52 12 15 50 9 51 48 58 34 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.27 11 0.27 12 0.27 15 0.54 16 0.09 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 0.1 22 0.28 3 -0.36 32 0.37 39 0.15 4 -0.54 40 0.15 41 0.4 42 0.4 5 -0.54 6 -0.73 7 -0.9 8 0.3 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 5 4 5 8 9 10 rings 6 16 17 18 19 20 21 rings 22 0 0 0 0 0 0 0 1 3