PC-Compounds ::= { { id { id cid 7618 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 8, 23, 9, 24, 10, 25, 5, 6, 7, 8, 11, 12, 9, 13, 14, 10, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, 23, 24, 25 }, conformers { { x { { 5368, 10, -4 }, { -34155, 10, -4 }, { 28855, 10, -4 }, { -36, 10, -4 }, { -2521, 10, -4 }, { -10666, 10, -4 }, { 12981, 10, -4 }, { 8271, 10, -4 }, { -24173, 10, -4 }, { 16077, 10, -4 }, { -3166, 10, -4 }, { -119, 10, -2 }, { -10978, 10, -4 }, { -941, 10, -3 }, { 13538, 10, -4 }, { 21232, 10, -4 }, { 8644, 10, -4 }, { 18204, 10, -4 }, { -24349, 10, -4 }, { -2721, 10, -3 }, { 16365, 10, -4 }, { 9132, 10, -4 }, { 12278, 10, -4 }, { -42645, 10, -4 }, { 28437, 10, -4 } }, y { { -36188, 10, -4 }, { 13447, 10, -4 }, { 22612, 10, -4 }, { 65, 10, -4 }, { -13617, 10, -4 }, { 8986, 10, -4 }, { 4738, 10, -4 }, { -23015, 10, -4 }, { 4419, 10, -4 }, { 18552, 10, -4 }, { -14276, 10, -4 }, { -1766, 10, -3 }, { 9675, 10, -4 }, { 19206, 10, -4 }, { 4824, 10, -4 }, { -155, 10, -3 }, { -23067, 10, -4 }, { -20799, 10, -4 }, { 4297, 10, -4 }, { -5367, 10, -4 }, { 18499, 10, -4 }, { 26318, 10, -4 }, { -42023, 10, -4 }, { 10427, 10, -4 }, { 22953, 10, -4 } }, z { { -1522, 10, -4 }, { -1559, 10, -4 }, { -1578, 10, -4 }, { 2357, 10, -4 }, { -2172, 10, -4 }, { -2257, 10, -4 }, { -2397, 10, -4 }, { 2964, 10, -4 }, { 3018, 10, -4 }, { 3146, 10, -4 }, { -13116, 10, -4 }, { 1747, 10, -4 }, { -13215, 10, -4 }, { 1439, 10, -4 }, { -13365, 10, -4 }, { 1058, 10, -4 }, { 13909, 10, -4 }, { -974, 10, -4 }, { 13969, 10, -4 }, { -748, 10, -4 }, { 14091, 10, -4 }, { -112, 10, -4 }, { 2054, 10, -4 }, { 2096, 10, -4 }, { -11289, 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 "00001DC200000001" }, { 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 { 149972, 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 { 35522, 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 18410011009438905708", "19021347 4 18266458887275189834", "20645477 70 18264480690812876463", "20711985 344 17690269839209167074", "21040471 1 18266461086409604844", "23552423 10 18341327782680486533", "23552449 1 17402610148046659332", "7364860 26 18267302036816397081", "81228 2 17618222153344221440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 18321, 10, -2 }, { 355, 10, -2 }, { 351, 10, -2 }, { 64, 10, -2 }, { 212, 10, -2 }, { 357, 10, -2 }, { 1, 10, -2 }, { -359, 10, -2 }, { -4, 10, -2 }, { -211, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 330931, 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 { 119, 10, 0 } } } } }, 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, 28, 11, 24, 17, 15, 21, 20, 22, 29, 18, 10, 27, 14, 26, 2, 30, 4, 19, 25, 23, 16, 3, 6, 12, 13, 8, 5, 9, 7 } } } } }, 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 { "13", "1 -0.68", "10 0.28", "2 -0.68", "23 0.4", "24 0.4", "25 0.4", "3 -0.68", "4 -0.81", "5 0.27", "6 0.27", "7 0.27", "8 0.28", "9 0.28" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 cation" } } }, 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 1 } } }