PC-Compounds ::= { { id { id cid 2901 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 9, 20, 9, 4, 18, 19, 5, 6, 9, 7, 10, 11, 8, 12, 13, 8, 14, 15, 16, 17 }, order { single, single, double, single, single, single, single, single, single, single, single, single, 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, 18, 19, 20 }, conformers { { x { { -20022, 10, -4 }, { -11988, 10, -4 }, { -8604, 10, -4 }, { -1122, 10, -4 }, { 6988, 10, -4 }, { 9508, 10, -4 }, { 17502, 10, -4 }, { 19148, 10, -4 }, { -11411, 10, -4 }, { 12112, 10, -4 }, { 1136, 10, -4 }, { 5567, 10, -4 }, { 14966, 10, -4 }, { 26953, 10, -4 }, { 14093, 10, -4 }, { 16656, 10, -4 }, { 29461, 10, -4 }, { -2293, 10, -4 }, { -12655, 10, -4 }, { -26805, 10, -4 } }, y { { 95, 10, -4 }, { 16358, 10, -4 }, { -16216, 10, -4 }, { -5278, 10, -4 }, { -9659, 10, -4 }, { 535, 10, -4 }, { 1312, 10, -4 }, { 781, 10, -3 }, { 5042, 10, -4 }, { -19167, 10, -4 }, { -10974, 10, -4 }, { 7211, 10, -4 }, { -7504, 10, -4 }, { -2774, 10, -4 }, { 8794, 10, -4 }, { 18467, 10, -4 }, { 7084, 10, -4 }, { -23879, 10, -4 }, { -13196, 10, -4 }, { 6691, 10, -4 } }, z { { 10002, 10, -4 }, { -3803, 10, -4 }, { -8965, 10, -4 }, { -2962, 10, -4 }, { 9203, 10, -4 }, { -12249, 10, -4 }, { 10874, 10, -4 }, { -2878, 10, -4 }, { 777, 10, -4 }, { 7218, 10, -4 }, { 18362, 10, -4 }, { -19984, 10, -4 }, { -17365, 10, -4 }, { 14594, 10, -4 }, { 18125, 10, -4 }, { -2289, 10, -4 }, { -6484, 10, -4 }, { -11287, 10, -4 }, { -17824, 10, -4 }, { 12591, 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 "00000B5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 127178, 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 { 30502, 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 { "12423570 1 9208697589893753718", "137420 1 11875922686562081638", "18185500 45 18117262860357404270", "21040471 1 18201153261031174508", "21922407 69 18117534405533153128", "24536 1 17385994053454913976", "29004967 10 15430028894279211232", "5084963 1 18337969890942874480", "5943 1 11762337654760264102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1685, 10, -1 }, { 226, 10, -2 }, { 132, 10, -2 }, { 121, 10, -2 }, { 1, 10, -1 }, { 8, 10, -2 }, { -1, 10, -1 }, { 4, 10, -1 }, { 52, 10, -2 }, { -29, 10, -2 }, { -12, 10, -2 }, { 9, 10, -2 }, { -22, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 340963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1001, 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, 4, 3, 5, 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 { "8", "1 -0.65", "18 0.36", "19 0.36", "2 -0.57", "20 0.5", "3 -0.99", "4 0.33", "9 0.66" } }, { 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 { 2, 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 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 9 anion", "5 4 5 6 7 8 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 } } }