PC-Compounds ::= { { id { id cid 7406 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { 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, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 2, 3, 4, 10, 5, 6, 11, 12, 13, 14, 15, 16, 7, 17, 8, 18, 9, 19, 9, 20, 21 }, order { 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 }, conformers { { x { { 17555, 10, -4 }, { 2786, 10, -4 }, { 24125, 10, -4 }, { 2448, 10, -3 }, { -5683, 10, -4 }, { -2558, 10, -4 }, { -19496, 10, -4 }, { -16371, 10, -4 }, { -2484, 10, -3 }, { 19503, 10, -4 }, { 22688, 10, -4 }, { 34887, 10, -4 }, { 19798, 10, -4 }, { 19585, 10, -4 }, { 34889, 10, -4 }, { 2477, 10, -3 }, { -1655, 10, -4 }, { 3688, 10, -4 }, { -26091, 10, -4 }, { -20534, 10, -4 }, { -35594, 10, -4 } }, y { { 3067, 10, -4 }, { 1405, 10, -4 }, { 7456, 10, -4 }, { -9626, 10, -4 }, { 12207, 10, -4 }, { -1095, 10, -3 }, { 10652, 10, -4 }, { -12505, 10, -4 }, { -1705, 10, -4 }, { 10923, 10, -4 }, { -61, 10, -4 }, { 898, 10, -3 }, { 16865, 10, -4 }, { -13378, 10, -4 }, { -7364, 10, -4 }, { -17678, 10, -4 }, { 21896, 10, -4 }, { -1954, 10, -3 }, { 19063, 10, -4 }, { -22111, 10, -4 }, { -2912, 10, -4 } }, z { { 2489, 10, -4 }, { 124, 10, -3 }, { -10734, 10, -4 }, { 7802, 10, -4 }, { 3726, 10, -4 }, { -2412, 10, -4 }, { 2559, 10, -4 }, { -3578, 10, -4 }, { -1093, 10, -4 }, { 992, 10, -3 }, { -18577, 10, -4 }, { -9399, 10, -4 }, { -14307, 10, -4 }, { 16858, 10, -4 }, { 10398, 10, -4 }, { 384, 10, -4 }, { 6556, 10, -4 }, { -4634, 10, -4 }, { 4485, 10, -4 }, { -6469, 10, -4 }, { -2015, 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 "00001CEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 218342, 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 { "10857977 72 17917136299399691627", "12897270 3 18339930427686687532", "12932764 1 18410577305224714936", "15310529 11 17749110006269267573", "16714656 1 18343589563760758317", "16945 1 18202283602176761841", "18185500 45 18336260240598219898", "20645464 45 17203317919004201658", "20653085 51 17023452058869585181", "21040471 1 18200033919644926961", "23552423 10 18334011666373909530", "2748010 2 17838607109091498215", "29004967 10 16153426147035385672", "369184 2 18060125540255525275", "5084963 1 18187920642875282248", "8030462 33 18336263530569594462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18522, 10, -2 }, { 373, 10, -2 }, { 14, 10, -1 }, { 87, 10, -2 }, { 76, 10, -2 }, { 8, 10, -2 }, { 8, 10, -2 }, { 6, 10, -2 }, { 15, 10, -2 }, { -25, 10, -2 }, { -2, 10, -2 }, { 44, 10, -2 }, { -3, 10, -2 }, { -59, 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 { 37463, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1058, 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 { "12", "1 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.14", "20 0.15", "21 0.15", "5 -0.15", "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 { "2", "3 1 3 4 hydrophobe", "6 2 5 6 7 8 9 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 } } }