59533916 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 1 1 11 2 12 10 23 2 1 12 1 11 13 24 1 1 17 4 15 18 28 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 2.3801 2.6902 4.8699 -3.8345 0.0987 -0.9449 -1.7288 -4.1537 1.2479 1.7469 3.0118 3.5406 4.472 -1.2372 -1.8665 0.225 -3.3293 -4.115 -3.0733 0.8754 1.0042 2.0031 3.7269 4.029 3.9679 5.3633 1.1828 -3.5094 2.2903 -1.0876 -3.7431 -5.1576 5.4666 -3.1982 -4.7879 -0.4604 0.7504 0.5204 1.2313 -0.0017 1.9648 -1.5281 -1.1946 -0.9872 -1.3729 -0.5574 -0.5293 0.6232 -0.2763 0.9452 1.3618 1.1883 0.1641 -1.8416 -1.8542 -1.1964 -2.4393 -0.9973 -1.4822 1.5879 0.5998 1.8626 2.1795 0.6627 -2.3114 0.1227 0.4995 1.2666 -2.8866 1.4152 0.911 -1.816 1.7488 -1.243 0.1655 0.1277 0.1313 0.3575 0.1921 -1.2032 -1.3614 0.0639 0.3912 0.1485 0.1212 0.155 0.0895 0.9158 0.1045 0.7471 -1.9872 -1.2029 -2.0625 0.305 0.2752 -0.2431 0.174 0.5245 -2.698 0.0311 1.9474 0.9746 1.9297 -0.2263 -1.1903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038C6A5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17822009813339713153 11132069 177 18410295795898574963 11578080 2 17387665366995961716 12173636 292 18195533597484071237 12236239 1 17603587422378288938 12403814 3 17530970168268702133 128620 24 18334301967355140422 13214271 11 18272081716735767767 13224815 77 18342463633662576582 13296908 3 18202290186198362831 13675066 3 17894351042612190466 14004511 7 12468357946688923117 15219456 202 17989209230934820278 15375358 24 18201997716052405866 15788980 27 17313103038171928378 16945 1 18340209583602597745 17349148 13 17313106349844992978 17834072 33 14764341656526640650 17980427 23 18261389005364526180 18186145 218 18189910711829943031 192875 21 17022623083037153804 19433438 15 16950566558229597063 200 152 15140678094261748467 20279233 1 18130790040181570158 20510252 161 18129667379017887233 20645477 70 16629966512569548692 21069387 34 15863790590965786162 21079973 296 18413110584315236003 23402539 116 18335133194214846606 23557571 272 18342466945425175158 23559900 14 18340775819369752086 2748010 2 18339918337723020737 296302 2 17418373592740120176 3286 77 15430324645579482006 34934 24 18410848829136630203 4175511 318 17968095275219299565 449060 50 17346882273081672202 474 4 16590014842873134292 5104073 3 18342742866624505842 633830 44 16343435998505759983 7364860 26 18127416871942001825 77492 1 17531253845925416286 81228 2 18266199256581495529 8272917 22 14835858239298866220 9709674 26 17986960635040267718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 8.95 1.71 1.21 1.92 0.09 0.23 -0.5 -1.58 -1.06 0.1 1.06 -0.11 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 28 23 35 33 27 9 14 12 3 31 30 19 20 24 21 32 6 5 16 26 22 13 15 10 8 7 11 34 25 2 17 4 18 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2