PC-Compounds ::= { { id { id cid 7725 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9 }, aid2 { 9, 3, 4, 8, 6, 10, 7, 11, 6, 7, 9, 12, 13, 14, 15, 16, 17 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -3223, 10, -3 }, { 17832, 10, -4 }, { 12349, 10, -4 }, { 9467, 10, -4 }, { -9867, 10, -4 }, { -1501, 10, -4 }, { -4383, 10, -4 }, { 3264, 10, -3 }, { -24306, 10, -4 }, { 18762, 10, -4 }, { 13622, 10, -4 }, { -5623, 10, -4 }, { -10707, 10, -4 }, { 35516, 10, -4 }, { 37635, 10, -4 }, { 36342, 10, -4 }, { -28045, 10, -4 } }, y { { -5381, 10, -4 }, { -985, 10, -4 }, { 11841, 10, -4 }, { -12146, 10, -4 }, { 2343, 10, -4 }, { 13505, 10, -4 }, { -10482, 10, -4 }, { -2773, 10, -4 }, { 408, 10, -3 }, { 20614, 10, -4 }, { -22189, 10, -4 }, { 23563, 10, -4 }, { -19322, 10, -4 }, { -11924, 10, -4 }, { 5555, 10, -4 }, { -3348, 10, -4 }, { 1446, 10, -3 } }, z { { 4, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 13, 10, -4 }, { 8, 10, -4 }, { 19, 10, -4 }, { 16, 10, -4 }, { 6, 10, -4 }, { 2, 10, -4 }, { -5274, 10, -4 }, { -5053, 10, -4 }, { 10297, 10, -4 }, { 16, 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 "00001E2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 206651, 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 { 10148, 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 { "10219947 1 18412546509027518538", "10857977 72 18410845560260232297", "11062470 55 16298387950543233879", "12032990 46 18411427193495769582", "12897270 3 18409728422102491125", "14325111 11 18410855468739351296", "16945 1 18410575076141722596", "193761 8 17690279734724068070", "21040471 1 18266460008340918180", "21293036 1 18335990830490592596", "23235685 24 18410852161809582276", "23402655 69 18194945363464601117", "23552423 10 17972887960073152462", "2748010 2 18122064470638264110", "29004967 10 18408326561993888697", "5084963 1 18412545413811007585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 413, 10, -2 }, { 133, 10, -2 }, { 61, 10, -2 }, { 54, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 371526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1037, 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 } } } } }, 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 -0.57", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "17 0.06", "2 -0.14", "3 -0.15", "4 -0.15", "5 0.09", "6 -0.15", "7 -0.15", "8 0.14", "9 0.42" } }, { 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 { "2", "1 1 acceptor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 9, 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 } } }