PC-Compound ::= { id { id cid 10326 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 2, 3, 10, 11, 4, 12, 13, 5, 14, 15, 5, 6, 7, 8, 16, 9, 17, 9, 18, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 19 }, conformers { { x { { -24508, 10, -4 }, { -16324, 10, -4 }, { -16324, 10, -4 }, { -2377, 10, -4 }, { -2378, 10, -4 }, { 9477, 10, -4 }, { 9476, 10, -4 }, { 21479, 10, -4 }, { 21478, 10, -4 }, { -25736, 10, -4 }, { -34547, 10, -4 }, { -18083, 10, -4 }, { -1853, 10, -3 }, { -18532, 10, -4 }, { -18083, 10, -4 }, { 9506, 10, -4 }, { 9505, 10, -4 }, { 30924, 10, -4 }, { 30922, 10, -4 } }, y { { 0, 10, 0 }, { -12328, 10, -4 }, { 12328, 10, -4 }, { -7, 10, -1 }, { 6999, 10, -4 }, { -14143, 10, -4 }, { 14142, 10, -4 }, { -702, 10, -3 }, { 7021, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -20732, 10, -4 }, { -15274, 10, -4 }, { 15275, 10, -4 }, { 20731, 10, -4 }, { -24989, 10, -4 }, { 24988, 10, -4 }, { -12383, 10, -4 }, { 12386, 10, -4 } }, z { { -2738, 10, -4 }, { 1386, 10, -4 }, { 1385, 10, -4 }, { 424, 10, -4 }, { 424, 10, -4 }, { 4, 10, -3 }, { 39, 10, -4 }, { -481, 10, -4 }, { -478, 10, -4 }, { -1366, 10, -3 }, { 1622, 10, -4 }, { -5386, 10, -4 }, { 11697, 10, -4 }, { 11695, 10, -4 }, { -5388, 10, -4 }, { 153, 10, -4 }, { 153, 10, -4 }, { -827, 10, -4 }, { -823, 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 "0000285600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 221911, 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 { 10232, 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 17392185622537686221", "12897270 3 18411136973796501559", "16945 1 18410575084678903187", "18185500 45 18338516322452179218", "21040471 1 18266458883212357000", "23402655 69 18268412565695099717", "23552423 10 18333453157353134918", "241688 4 18049725118176896224", "2748010 2 17834397104490342582", "29004967 10 18409171025541796586", "369184 2 18410289211671518755", "5084963 1 18272653467092970392", "528886 8 18410851066392461873" } }, { 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 }, { 311, 10, -2 }, { 162, 10, -2 }, { 63, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -2 }, { -8, 10, -2 }, { 5, 10, -2 }, { 3, 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 { 398694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 964, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "12", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.14", "3 0.14", "4 -0.14", "5 -0.14", "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 { 6, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "2", "5 1 2 3 4 5 rings", "6 4 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 } }