PC-Compounds ::= { { id { id cid 15531 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { br, br, o, n, c, c, c, c, c, c, c, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10 }, aid2 { 7, 8, 5, 14, 11, 7, 8, 9, 10, 11, 9, 10, 12, 13 }, order { single, single, single, single, triple, double, single, double, 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 }, conformers { { x { { 1682, 10, -3 }, { 16843, 10, -4 }, { 28363, 10, -4 }, { -39099, 10, -4 }, { 14709, 10, -4 }, { -1319, 10, -3 }, { 773, 10, -3 }, { 7737, 10, -4 }, { -6219, 10, -4 }, { -6213, 10, -4 }, { -2748, 10, -3 }, { -11693, 10, -4 }, { -11681, 10, -4 }, { 31441, 10, -4 } }, y { { -28723, 10, -4 }, { 28715, 10, -4 }, { 2, 10, -4 }, { 1, 10, -3 }, { -6, 10, -4 }, { 2, 10, -4 }, { -12084, 10, -4 }, { 12077, 10, -4 }, { -12079, 10, -4 }, { 12079, 10, -4 }, { 7, 10, -4 }, { -21486, 10, -4 }, { 2149, 10, -3 }, { 923, 10, -3 } }, z { { 1, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -2, 10, -4 }, { -4, 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 "00003CAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 202087, 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 { 25371, 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 { "1 1 18338233872475584135", "12423570 1 8281482629535242652", "13380535 76 18051970621621474132", "13380536 305 18338804523537689980", "14325111 11 18266740371311554245", "14817 1 17117771245601760566", "161256 15 18196372524671350398", "16945 1 18410856564003328645", "19021347 4 17906168812636036136", "193761 8 17834395614442749828", "20201158 50 18334858303370311667", "20511035 2 17898579932041926634", "20588541 1 18334299759789572338", "20645477 70 18409160022648318343", "20871998 22 18053947242722645462", "21040471 1 17978228592838931712", "2334 1 17978511167216188544", "23552423 10 18340484560167182623", "241688 4 17905892478761481360", "2748010 2 18048323528471826654", "7364860 26 18411699885132140288", "81228 2 17402045595980571136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22741, 10, -2 }, { 406, 10, -2 }, { 308, 10, -2 }, { 63, 10, -2 }, { 416, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -308, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 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 { 449328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1404, 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 -0.11", "10 -0.15", "11 0.48", "12 0.15", "13 0.15", "14 0.45", "2 -0.11", "3 -0.53", "4 -0.56", "5 0.08", "6 0.07", "7 0.11", "8 0.11", "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 { "5", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 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 2 } } }