PC-Compounds ::= { { id { id cid 3637 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 4, 7, 18, 3, 7, 11, 19, 20, 6, 7, 8, 9, 11, 10, 13, 12, 14, 12, 16, 15, 17 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { -20284, 10, -4 }, { -18602, 10, -4 }, { -11314, 10, -4 }, { -33691, 10, -4 }, { 1632, 10, -4 }, { 9153, 10, -4 }, { -12214, 10, -4 }, { 8209, 10, -4 }, { 23181, 10, -4 }, { 22146, 10, -4 }, { 2166, 10, -4 }, { 29617, 10, -4 }, { 2799, 10, -4 }, { 29166, 10, -4 }, { 7245, 10, -4 }, { 2718, 10, -3 }, { 40465, 10, -4 }, { -17078, 10, -4 }, { -36829, 10, -4 }, { -38783, 10, -4 } }, y { { 13622, 10, -4 }, { -9899, 10, -4 }, { -21363, 10, -4 }, { 1318, 10, -3 }, { 3234, 10, -4 }, { -8599, 10, -4 }, { 2002, 10, -4 }, { 15649, 10, -4 }, { -7907, 10, -4 }, { 16229, 10, -4 }, { -20621, 10, -4 }, { 4473, 10, -4 }, { 25067, 10, -4 }, { -16982, 10, -4 }, { -30205, 10, -4 }, { 25854, 10, -4 }, { 4946, 10, -4 }, { 2126, 10, -3 }, { 2259, 10, -3 }, { 10527, 10, -4 } }, z { { 1084, 10, -4 }, { 544, 10, -4 }, { 107, 10, -4 }, { -1826, 10, -4 }, { 296, 10, -4 }, { -149, 10, -4 }, { 63, 10, -3 }, { 386, 10, -4 }, { -493, 10, -4 }, { 41, 10, -4 }, { -224, 10, -4 }, { -397, 10, -4 }, { 644, 10, -4 }, { -84, 10, -3 }, { -56, 10, -3 }, { 97, 10, -4 }, { -67, 10, -3 }, { 6925, 10, -4 }, { -4161, 10, -4 }, { 6596, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000E3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 436207, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32015, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1 1 18337952264434041023", "10967382 1 18338798896977434376", "11206711 2 18195531612807870758", "12423570 1 16525230659686048070", "13380535 76 18411415094498900815", "14325111 11 18410575101864326433", "15775835 57 18261116266018836204", "16945 1 18122626325528064130", "193761 8 18266741461979844970", "19973954 147 18266179624481014596", "21040471 1 18410856598642732816", "21501502 16 18337387257375894580", "2334 1 18338800120969182768", "23402655 69 18269825442268241685", "23552423 10 18045219598957619998", "23559900 14 18271536347360284732", "241688 4 16826436913728415322", "25 1 18265331716300874181", "2748010 2 18411425033111096702", "5084963 1 18057892526834560018", "528886 8 18411132507220547688", "53812653 166 18413385419457162456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22703, 10, -2 }, { 395, 10, -2 }, { 221, 10, -2 }, { 59, 10, -2 }, { 8, 10, -1 }, { 55, 10, -2 }, { 0, 10, 0 }, { -168, 10, -2 }, { -14, 10, -2 }, { 48, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 }, { -1, 10, -2 }, { 6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 493862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.51", "10 -0.15", "11 0.16", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.36", "2 -0.31", "20 0.36", "3 -0.31", "4 -0.71", "7 0.41", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 3 acceptor", "1 4 donor", "3 1 2 7 cation", "6 2 3 5 6 7 11 rings", "6 5 6 8 9 10 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }