59015002 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 8 8 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 20 2 21 2 22 2 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 33 15 4 8 9 16 5 17 18 10 11 7 12 13 14 15 19 20 21 22 23 24 25 12 26 13 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 4 8 9 16 3 1 7 6 14 15 19 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 4.8518 3.153 -3.9437 -2.9786 -1.5224 1.1688 2.6065 -3.6897 -5.39 -0.9109 -0.7883 0.4346 0.5574 2.9157 3.5359 -3.8064 -3.2196 -3.1331 2.8949 -2.7262 -4.4569 -3.712 -5.6006 -6.093 -5.5898 -1.4733 -1.2503 0.8948 1.1119 2.7994 2.2453 3.9443 5.4294 0.0867 1.0903 -0.2428 0.8705 0.5459 -0.055 -0.3789 -1.5587 0.2046 0.8941 -0.103 0.5937 -0.4033 -1.8895 0.3452 -0.4235 1.8031 1.0931 -0.0104 -1.9974 -2.298 -1.4183 1.1295 -0.5576 0.3851 1.3976 -0.3761 0.8712 -0.9093 -2.3 -2.4397 -2.0907 0.5615 -0.1316 -1.2463 0.2008 -0.2514 -0.0233 0.3996 0.6271 -0.5388 -0.0251 1.1811 -1.0161 1.3926 -0.8048 0.5898 -0.3537 1.2747 0.2764 -1.316 1.6215 -0.2631 -0.2825 -1.6248 0.5222 0.3273 -1.0869 1.963 -1.961 2.3372 -1.5905 -0.4194 1.2592 0.9081 -0.7666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03847F5A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.8952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 15913316996995817605 11287383 113 17240489130295454753 11401426 45 14562529591794266001 11543360 7 18114180864966761301 11769659 78 18335974281718194707 12032990 46 16988848288838744437 12119455 92 16660640778308550114 12236239 1 18341896277579059732 124424 183 17918269866482546867 13760787 19 18411417302302053479 14289901 80 18261392226146756241 15048467 5 18407760339539450221 15242433 33 18410573976994338563 16945 1 16845280610203405201 17804303 29 17775000237150127875 17834072 33 18186802512938746599 19026448 5 18261674779223542065 19422 9 18337671914712414147 200 152 18186521003433550912 20279233 1 15430042036858031776 20281407 28 18272929432054018739 20281475 54 18412819192686488555 20528008 55 15936413359644783772 20645477 70 17822287929520571642 20871999 31 18187916297212300303 22094290 60 18342176648580714577 22485316 2 18411414012483594923 23402539 116 17313098657278984229 23402655 69 17821723901677720581 23557571 272 18339645542321723933 23559900 14 15068346696691657938 2748010 2 16198753389268100745 300161 21 18335411370682846221 3286 77 16516235229069056850 465052 167 17846217786919175519 58051976 378 18334295366111946566 69090 78 16950282922699817619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 9.21 1.27 1.12 3.48 0.46 0 1.07 -0.81 0.12 0.19 -0.57 -0.13 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 602.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 27 11 36 23 35 31 3 25 21 12 15 7 6 24 32 5 29 9 18 2 26 8 10 17 22 4 19 14 20 30 16 13 34 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings 15 2 0 2 0 0 0 3 1 1