11763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 -1 5 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 14 14 15 16 16 16 7 7 8 8 9 9 11 12 13 11 14 16 12 13 15 15 17 18 19 20 21 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 2.6057 2.6039 -0.6953 -0.6982 -3.1856 -3.186 2.1653 -0.5543 -2.6022 1.4504 1.1223 -0.2157 -1.2258 0.4403 -0.8978 2.873 0.6771 -1.6738 3.3939 3.3947 2.9471 -1.2353 -1.2369 -2.2155 -2.2168 0.1963 0.1942 -0.8259 -1.6334 0.3505 1.5036 0.1478 -0.2459 0.716 2.4656 2.0718 1.9639 3.5263 2.8336 1.606 1.6058 3.0571 -1.0982 1.0971 1.0986 -1.0967 -1.0982 1.097 -0.0007 0.0004 -0.0004 0 -0.0009 -0.0008 0.0002 0.001 0.001 0.0006 0.0018 0.0016 0.8949 -0.893 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002DF300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.995 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18266468606838986789 10967382 1 18410856598384516804 11206711 2 18191589635868052157 11680986 33 18338527455049563106 12382932 28 18267018534652293184 12423570 1 11975114943109307041 12524768 44 18413111688222005844 13140716 1 18410294739284145914 13172582 1 18340204089933121011 13380535 21 18193291886215955844 13380535 76 18267014132347562276 14614273 12 17829594403382988797 15219459 52 18341888606192482351 16945 1 18338797797423712519 193761 8 18122625225768419076 20588541 1 18338519767142999348 20645477 70 18411973651280929997 21501502 16 18267298922912411934 2334 1 18266457800653991947 23402539 116 18197765606125295350 23419403 2 15521612732383919221 23559900 14 17191224129425280630 2748010 2 18338525264616358982 5084963 1 17987795202883090544 5255222 1 18266452290242989461 53812654 25 18199731661337262668 63268167 104 18340761632881750381 7364860 26 18272933847433652408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.11 4.1 2.66 0.94 0.72 0.12 0 -0.39 0 -0.74 0 0.2 0.4 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 591.859 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.52 10 -0.14 11 0.13 12 0.13 13 0.13 14 -0.15 15 -0.15 16 0.14 17 0.15 18 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 10 11 12 13 14 15 rings 16 0 0 0 0 0 0 0 1 1