PC-Compounds ::= { { id { id cid 450604 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h }, isotope { { aid 5, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 8, 15, 9, 16, 8, 9, 6, 13, 14, 7, 8, 10, 9, 11, 12 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 10, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, conformers { { x { { 8765, 10, -4 }, { -25468, 10, -4 }, { 20079, 10, -4 }, { -18021, 10, -4 }, { 17445, 10, -4 }, { 7272, 10, -4 }, { -5957, 10, -4 }, { 12748, 10, -4 }, { -16864, 10, -4 }, { 6051, 10, -4 }, { -4391, 10, -4 }, { -9553, 10, -4 }, { 25932, 10, -4 }, { 14247, 10, -4 }, { 12403, 10, -4 }, { -32665, 10, -4 } }, y { { -17477, 10, -4 }, { 2085, 10, -4 }, { -5891, 10, -4 }, { -7792, 10, -4 }, { 16788, 10, -4 }, { 6375, 10, -4 }, { 11159, 10, -4 }, { -598, 10, -3 }, { 732, 10, -4 }, { 4158, 10, -4 }, { 1353, 10, -3 }, { 20203, 10, -4 }, { 13992, 10, -4 }, { 25341, 10, -4 }, { -25417, 10, -4 }, { -4573, 10, -4 } }, z { { 4612, 10, -4 }, { -1011, 10, -3 }, { -11272, 10, -4 }, { 8987, 10, -4 }, { 4055, 10, -4 }, { 5499, 10, -4 }, { -613, 10, -4 }, { -147, 10, -3 }, { 312, 10, -4 }, { 16166, 10, -4 }, { -11219, 10, -4 }, { 4426, 10, -4 }, { 8965, 10, -4 }, { 8586, 10, -4 }, { 146, 10, -4 }, { -9797, 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 "0006E02C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73698, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40715, 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 { "12897270 3 18041011613012225318", "137420 1 14376659088096392280", "18185500 45 17905329524481664858", "21040471 1 18122060072681638224", "21922407 69 16415192416546670307", "23552333 60 17631716262299918581", "23552423 10 18411980239307295405", "23552449 11 18200856405839835033", "24536 1 18410851066598430641", "29004967 10 18342463629378152392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15676, 10, -2 }, { 293, 10, -2 }, { 148, 10, -2 }, { 93, 10, -2 }, { 109, 10, -2 }, { 6, 10, -2 }, { 12, 10, -2 }, { -12, 10, -2 }, { 63, 10, -2 }, { -72, 10, -2 }, { -26, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 299836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 3, 1, 9, 6, 10, 12, 2, 5, 11, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.65", "13 0.36", "14 0.36", "15 0.5", "16 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.99", "6 0.33", "7 0.06", "8 0.66", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 3 8 anion", "3 2 4 9 anion" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }