PC-Compounds ::= { { id { id cid 7003 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 4, 3, 4, 6, 5, 7, 8, 9, 12, 10, 13, 11, 14, 9, 15, 16, 11, 17, 18 }, order { single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -19767, 10, -4 }, { -36, 10, -4 }, { 399, 10, -3 }, { -13734, 10, -4 }, { -5802, 10, -4 }, { 9755, 10, -4 }, { 17687, 10, -4 }, { -23325, 10, -4 }, { -19367, 10, -4 }, { 2332, 10, -3 }, { 27278, 10, -4 }, { -2938, 10, -4 }, { 7197, 10, -4 }, { 21011, 10, -4 }, { -33947, 10, -4 }, { -26837, 10, -4 }, { 30796, 10, -4 }, { 3784, 10, -3 } }, y { { -23776, 10, -4 }, { -4406, 10, -4 }, { 9162, 10, -4 }, { -7506, 10, -4 }, { 1923, 10, -3 }, { -14474, 10, -4 }, { 12262, 10, -4 }, { 2625, 10, -4 }, { 15968, 10, -4 }, { -11213, 10, -4 }, { 2129, 10, -4 }, { 29726, 10, -4 }, { -25035, 10, -4 }, { 22623, 10, -4 }, { 298, 10, -4 }, { 23852, 10, -4 }, { -19092, 10, -4 }, { 4661, 10, -4 } }, z { { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -3, 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 "00001B5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 321989, 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 { 10175, 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 { "11206711 2 18265054802357684692", "12423570 1 12533619412195232747", "12524768 44 18340772528876014471", "12897270 3 18411136969628160742", "13380535 76 18340761525169854055", "16945 1 18410575050403684260", "193761 8 18266459999935768805", "19973954 147 18410857672231517564", "20871998 184 18201440306691504567", "21040471 1 18266741285822999232", "21501502 16 18410293639782807338", "2334 1 18194682802578998562", "23552423 10 18260832634926176028", "23559900 14 18199474273618784462", "241688 4 18266176308644904137", "2748010 2 18267582596759261020", "369184 2 18337952290135383296", "5084963 1 17914324684958743521", "528886 8 18411414007787577626", "66348 1 18411417349224713007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22824, 10, -2 }, { 358, 10, -2 }, { 233, 10, -2 }, { 62, 10, -2 }, { 83, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { 53, 10, -2 }, { 0, 10, 0 }, { -105, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 492154, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1213, 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 { "16", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "4 0.18", "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 { 0, 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", "6 2 3 4 5 8 9 rings", "6 2 3 6 7 10 11 rings" } } }, count { heavy-atom 11, 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 } } }