PC-Compounds ::= { { id { id cid 12053 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 19, 3, 4, 5, 6, 7, 11, 12, 13, 14, 15, 16, 8, 17, 9, 18, 10, 20, 10, 21, 22 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 21, 22 }, conformers { { x { { 2062, 10, -3 }, { 15612, 10, -4 }, { 697, 10, -4 }, { 22192, 10, -4 }, { 21086, 10, -4 }, { -623, 10, -3 }, { -6326, 10, -4 }, { -20178, 10, -4 }, { -20275, 10, -4 }, { -272, 10, -2 }, { 33119, 10, -4 }, { 19639, 10, -4 }, { 19438, 10, -4 }, { 32052, 10, -4 }, { 17585, 10, -4 }, { 1825, 10, -3 }, { -1298, 10, -4 }, { -1194, 10, -4 }, { 17554, 10, -4 }, { -25579, 10, -4 }, { -25747, 10, -4 }, { -3806, 10, -3 } }, y { { -6049, 10, -4 }, { -23, 10, -4 }, { 34, 10, -4 }, { 14006, 10, -4 }, { -8471, 10, -4 }, { 12135, 10, -4 }, { -12012, 10, -4 }, { 12191, 10, -4 }, { -11956, 10, -4 }, { 145, 10, -4 }, { 13088, 10, -4 }, { 19481, 10, -4 }, { 20014, 10, -4 }, { -836, 10, -3 }, { -4663, 10, -4 }, { -19023, 10, -4 }, { 21787, 10, -4 }, { -21575, 10, -4 }, { -15266, 10, -4 }, { 21608, 10, -4 }, { -21332, 10, -4 }, { 188, 10, -4 } }, z { { 12199, 10, -4 }, { 42, 10, -4 }, { 9, 10, -4 }, { -413, 10, -4 }, { -11682, 10, -4 }, { -409, 10, -4 }, { 394, 10, -4 }, { -442, 10, -4 }, { 36, 10, -3 }, { -58, 10, -4 }, { -24, 10, -4 }, { -955, 10, -3 }, { 8336, 10, -4 }, { -1171, 10, -3 }, { -2134, 10, -3 }, { -10894, 10, -4 }, { -727, 10, -4 }, { 829, 10, -4 }, { 12557, 10, -4 }, { -769, 10, -4 }, { 683, 10, -4 }, { -78, 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 "00002F1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 322106, 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 { 20297, 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 { "10857977 72 18341324608509666385", "12423570 1 12399165688548123800", "12524768 44 18412548746832125917", "12897270 3 18341621467943323212", "12932764 1 17967255273588614869", "14325111 11 18410856555709014045", "15310529 11 15051726478430330003", "15775835 57 18040720220877114516", "16945 1 18337953372730762527", "19973954 147 18342463629272884548", "20201158 50 18202287961415833670", "20645464 45 18130777945643244626", "21040471 1 18193838137331223061", "23552423 10 18260833725652768375", "2748010 2 18410857685190337597", "29004967 10 16988842774005777922", "3248919 1 18131347501319683461", "369184 2 18040708182315678017", "5084963 1 18059861610272927115", "8030462 33 17822013107453073983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 382, 10, -2 }, { 151, 10, -2 }, { 85, 10, -2 }, { 16, 10, -2 }, { 19, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { 12, 10, -2 }, { 9, 10, -2 }, { 7, 10, -2 }, { -49, 10, -2 }, { -18, 10, -2 }, { 15, 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 { 409733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1169, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 -0.15", "17 0.15", "18 0.15", "19 0.4", "2 0.42", "20 0.15", "21 0.15", "22 0.15", "3 -0.14", "6 -0.15", "7 -0.15", "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 { "4", "1 1 acceptor", "1 1 donor", "3 2 4 5 hydrophobe", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 1 } } }