PC-Compounds ::= { { id { id cid 8758 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 20, 12, 21, 13, 22, 11, 12, 13, 8, 9, 10, 11, 14, 15, 12, 16, 17, 13, 18, 19 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, 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, 22 }, conformers { { x { { 5825, 10, -4 }, { -3087, 10, -3 }, { 25012, 10, -4 }, { 6508, 10, -4 }, { -25632, 10, -4 }, { 19286, 10, -4 }, { -74, 10, -4 }, { 10302, 10, -4 }, { -13209, 10, -4 }, { 2824, 10, -4 }, { 726, 10, -3 }, { -23615, 10, -4 }, { 16382, 10, -4 }, { 2031, 10, -3 }, { 10863, 10, -4 }, { -16083, 10, -4 }, { -13688, 10, -4 }, { -4193, 10, -4 }, { 2672, 10, -4 }, { 4017, 10, -4 }, { -3772, 10, -3 }, { 33745, 10, -4 } }, y { { -32122, 10, -4 }, { 11308, 10, -4 }, { 21111, 10, -4 }, { -25598, 10, -4 }, { 6831, 10, -4 }, { 18085, 10, -4 }, { 65, 10, -4 }, { -9131, 10, -4 }, { -4187, 10, -4 }, { 13701, 10, -4 }, { -22881, 10, -4 }, { 5165, 10, -4 }, { 17654, 10, -4 }, { -6711, 10, -4 }, { -9395, 10, -4 }, { -14182, 10, -4 }, { -4234, 10, -4 }, { 2112, 10, -3 }, { 14526, 10, -4 }, { -41061, 10, -4 }, { 17236, 10, -4 }, { 23825, 10, -4 } }, z { { -9112, 10, -4 }, { -8893, 10, -4 }, { -9038, 10, -4 }, { 12641, 10, -4 }, { 12758, 10, -4 }, { 1274, 10, -3 }, { 107, 10, -4 }, { -4548, 10, -4 }, { -4714, 10, -4 }, { -4314, 10, -4 }, { 725, 10, -4 }, { 796, 10, -4 }, { 852, 10, -4 }, { -805, 10, -4 }, { -15505, 10, -4 }, { -1265, 10, -4 }, { -15678, 10, -4 }, { -344, 10, -4 }, { -15257, 10, -4 }, { -5498, 10, -4 }, { -5129, 10, -4 }, { -5489, 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 "0000223600000001" }, { 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 { 263227, 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 { 50924, 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 { "1 1 18409725166517410812", "100427 49 17978510832208739527", "14817 1 11044601873037282955", "16945 1 18267596714359000037", "19021347 4 18266458900154816946", "20645477 70 18338509756370356631", "20711985 344 17544476817922125172", "21040471 1 18194962074464664612", "21524375 3 18338796848183010716", "21930827 45 17909842259715632788", "23419403 2 17251241215922870626", "2748010 2 18337400446967305191", "305870 269 18411127052417143264", "7364860 26 18270394988826731375", "81228 2 17474106982453516002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22734, 10, -2 }, { 335, 10, -2 }, { 331, 10, -2 }, { 109, 10, -2 }, { 231, 10, -2 }, { 259, 10, -2 }, { 25, 10, -2 }, { -261, 10, -2 }, { -4, 10, -2 }, { -227, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 444786, 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 { 1367, 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, 7, 15, 22, 19, 13, 16, 8, 9, 18, 17, 12, 2, 5, 21, 23, 4, 10, 11, 20, 14, 3, 24, 6 } } } } }, 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 { "16", "1 -0.65", "10 0.33", "11 0.66", "12 0.66", "13 0.66", "2 -0.65", "20 0.5", "21 0.5", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.81", "8 0.33", "9 0.33" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "3 1 4 11 anion", "3 2 5 12 anion", "3 3 6 13 anion" } } }, count { heavy-atom 13, 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 } } }