PC-Compounds ::= { { id { id cid 643757 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 16, 11, 17, 10, 11, 12, 18, 12, 8, 10, 13, 14, 9, 11, 12, 15 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 11, right 9, rtop 15, rbottom 12, parity opposite, type planar } }, 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 { { -37686, 10, -4 }, { 9156, 10, -4 }, { -22095, 10, -4 }, { 3579, 10, -4 }, { 28008, 10, -4 }, { 27057, 10, -4 }, { -15327, 10, -4 }, { -1196, 10, -4 }, { 7778, 10, -4 }, { -24995, 10, -4 }, { 397, 10, -3 }, { 21753, 10, -4 }, { -18387, 10, -4 }, { -15967, 10, -4 }, { 4797, 10, -4 }, { -44028, 10, -4 }, { 12583, 10, -4 }, { 3737, 10, -3 } }, y { { -5305, 10, -4 }, { 20697, 10, -4 }, { -6509, 10, -4 }, { 17568, 10, -4 }, { -20063, 10, -4 }, { 1927, 10, -4 }, { -263, 10, -4 }, { 428, 10, -4 }, { -9592, 10, -4 }, { -4317, 10, -4 }, { 13565, 10, -4 }, { -8136, 10, -4 }, { 9466, 10, -4 }, { -767, 10, -3 }, { -19433, 10, -4 }, { -7937, 10, -4 }, { 29406, 10, -4 }, { -19681, 10, -4 } }, z { { -34, 10, -2 }, { -9884, 10, -4 }, { 13055, 10, -4 }, { 11923, 10, -4 }, { -897, 10, -4 }, { 4936, 10, -4 }, { -9563, 10, -4 }, { -4415, 10, -4 }, { -4094, 10, -4 }, { 1375, 10, -4 }, { 389, 10, -4 }, { 576, 10, -4 }, { -13558, 10, -4 }, { -17616, 10, -4 }, { -7621, 10, -4 }, { 3606, 10, -4 }, { -6945, 10, -4 }, { 2012, 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 "0009D2AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247485, 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 { 45851, 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 { "10219947 1 18130786754589715079", "14648413 74 17823419473325508485", "16945 1 18263091048873452652", "18186145 218 10809347719611871658", "20201158 50 18187363229182503147", "20653085 51 8574132982274619746", "20653091 64 18337681913480694697", "20711985 344 17900252005670417488", "2748010 2 18196920094467989884", "29004967 10 18335420166528007042", "528862 383 18263360463740401044", "81228 2 17975420113750470600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 438, 10, -2 }, { 176, 10, -2 }, { 1, 10, 0 }, { 203, 10, -2 }, { 59, 10, -2 }, { -12, 10, -2 }, { -224, 10, -2 }, { -32, 10, -2 }, { -121, 10, -2 }, { 3, 10, -2 }, { 28, 10, -2 }, { 22, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 423309, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1232, 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 { 1, 19, 24, 14, 15, 20, 6, 18, 12, 8, 25, 7, 9, 16, 21, 10, 13, 23, 5, 22, 4, 3, 11, 2, 17 } } } } }, 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 -0.65", "10 0.66", "11 0.71", "12 0.71", "15 0.15", "16 0.5", "17 0.5", "18 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.2", "8 -0.12", "9 -0.14" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 1 3 10 anion", "3 2 4 11 anion", "3 5 6 12 anion" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }