PC-Compounds ::= { { id { id cid 70324488 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { p, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12 }, aid2 { 4, 20, 21, 5, 5, 6, 19, 8, 7, 8, 9, 11, 10, 12, 13, 12, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, 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 { { -3382, 10, -4 }, { -25498, 10, -4 }, { -25789, 10, -4 }, { -814, 10, -4 }, { -19697, 10, -4 }, { 3571, 10, -4 }, { 17232, 10, -4 }, { -5698, 10, -4 }, { 21623, 10, -4 }, { -1306, 10, -4 }, { 27403, 10, -4 }, { 12355, 10, -4 }, { 32228, 10, -4 }, { -8407, 10, -4 }, { 27606, 10, -4 }, { 25333, 10, -4 }, { 37475, 10, -4 }, { 15774, 10, -4 }, { 189, 10, -4 }, { -14052, 10, -4 }, { -11729, 10, -4 } }, y { { -30102, 10, -4 }, { 4244, 10, -4 }, { 486, 10, -4 }, { -17617, 10, -4 }, { 3426, 10, -4 }, { -4368, 10, -4 }, { -1624, 10, -4 }, { 5922, 10, -4 }, { 1141, 10, -3 }, { 18956, 10, -4 }, { -12432, 10, -4 }, { 21699, 10, -4 }, { 13721, 10, -4 }, { 27085, 10, -4 }, { -18962, 10, -4 }, { -18389, 10, -4 }, { -8304, 10, -4 }, { 31847, 10, -4 }, { -19852, 10, -4 }, { -36292, 10, -4 }, { -23396, 10, -4 } }, z { { 6247, 10, -4 }, { -11792, 10, -4 }, { 9833, 10, -4 }, { -4119, 10, -4 }, { -716, 10, -4 }, { -1758, 10, -4 }, { -1099, 10, -4 }, { -93, 10, -4 }, { 1225, 10, -4 }, { 2229, 10, -4 }, { -2847, 10, -4 }, { 2889, 10, -4 }, { 1784, 10, -4 }, { 3547, 10, -4 }, { 5934, 10, -4 }, { -118, 10, -2 }, { -4109, 10, -4 }, { 4701, 10, -4 }, { -1401, 10, -3 }, { -681, 10, -4 }, { 15501, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431110800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520115, 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 { 20379, 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 { "11680611 10 17682656760568845768", "12138202 97 17971177355960584110", "12423570 1 17031090194507607356", "13380535 21 18121798367592209412", "13380535 76 18196638812669796740", "16945 1 18339643450994299856", "193761 8 18051132789608423406", "21040471 1 18267864067626003868", "21501502 16 18122347053827391362", "23388829 49 17760906477629966058", "23552423 10 17543644036674966358", "23559900 14 18127146371593540388", "241688 4 18054511301093698704", "2748010 2 17837488922983245212", "5084963 1 17988352681180006520", "5255222 1 18121504810482338788", "63268167 104 18272363191770786437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2291, 10, -1 }, { 324, 10, -2 }, { 283, 10, -2 }, { 82, 10, -2 }, { 35, 10, -2 }, { 174, 10, -2 }, { -2, 10, -2 }, { -34, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { 46, 10, -2 }, { 35, 10, -2 }, { 1, 10, -2 }, { 46, 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 { 466223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.07", "10 -0.15", "11 0.14", "12 -0.15", "13 0.15", "14 0.15", "18 0.15", "19 0.4", "2 -0.52", "20 0.1", "21 0.1", "3 -0.52", "4 -0.62", "5 0.91", "6 0.1", "7 -0.14", "8 0.13", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 12, 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 } } }