PC-Compounds ::= { { id { id cid 71305065 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 4, 5, 6, 4, 8, 12, 5, 17, 18, 7, 9, 8, 11, 10, 13, 14, 10, 15, 16 }, order { single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -223, 10, -3 }, { -2071, 10, -3 }, { 16619, 10, -4 }, { -6864, 10, -4 }, { 12172, 10, -4 }, { -13027, 10, -4 }, { 2006, 10, -4 }, { -24573, 10, -4 }, { 20834, 10, -4 }, { 15772, 10, -4 }, { -12219, 10, -4 }, { -26802, 10, -4 }, { -1599, 10, -4 }, { -35045, 10, -4 }, { 31593, 10, -4 }, { 22762, 10, -4 }, { 25907, 10, -4 }, { 9833, 10, -4 } }, y { { 4691, 10, -4 }, { -7786, 10, -4 }, { 21256, 10, -4 }, { -7742, 10, -4 }, { 8009, 10, -4 }, { 13262, 10, -4 }, { -18601, 10, -4 }, { 555, 10, -3 }, { -2809, 10, -4 }, { -1583, 10, -3 }, { 24025, 10, -4 }, { -15865, 10, -4 }, { -28835, 10, -4 }, { 821, 10, -3 }, { -1282, 10, -4 }, { -24175, 10, -4 }, { 23256, 10, -4 }, { 28751, 10, -4 } }, z { { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { 3496, 10, -4 }, { 4, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440076900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 278925, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30542, 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 11113161358247440554", "16945 1 18410573946612945927", "18185500 45 18122907525357926986", "193761 8 18266458900376765702", "21040471 1 18266460004156636224", "23552423 10 18408323289308008295", "241688 4 17762621689904099354", "2748010 2 18194123138280872535", "29004967 10 18265055721480861146", "5084963 1 18202282506712227131", "66348 1 18409732897479557932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 19085, 10, -2 }, { 297, 10, -2 }, { 202, 10, -2 }, { 59, 10, -2 }, { 85, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { -75, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 412858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.55", "10 -0.15", "11 0.15", "12 0.27", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "2 0.03", "3 -0.9", "4 0.18", "5 0.49", "6 0.18", "7 -0.15", "8 -0.3", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 cation", "1 2 donor", "1 3 donor", "3 1 3 5 cation", "5 1 2 4 6 8 rings", "6 1 4 5 7 9 10 rings" } } }, count { heavy-atom 10, 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 8 } } }