PC-Compounds ::= { { id { id cid 67155751 }, 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 { f, f, f, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 12, 12, 13, 13, 15, 15, 16 }, aid2 { 14, 14, 14, 10, 22, 11, 8, 11, 17, 8, 10, 12, 13, 10, 11, 14, 15, 18, 16, 19, 16, 20, 21 }, order { single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, 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, 19, 20, 21, 22 }, conformers { { x { { -32091, 10, -4 }, { -28382, 10, -4 }, { -32277, 10, -4 }, { -3615, 10, -4 }, { -17135, 10, -4 }, { 5128, 10, -4 }, { 12575, 10, -4 }, { 15541, 10, -4 }, { -11498, 10, -4 }, { -1634, 10, -4 }, { -8227, 10, -4 }, { 2331, 10, -3 }, { 28757, 10, -4 }, { -26244, 10, -4 }, { 36535, 10, -4 }, { 39257, 10, -4 }, { 762, 10, -3 }, { 21752, 10, -4 }, { 3095, 10, -3 }, { 4471, 10, -3 }, { 49532, 10, -4 }, { 3003, 10, -4 } }, y { { -174, 10, -3 }, { 16661, 10, -4 }, { -1923, 10, -4 }, { 2316, 10, -3 }, { -22758, 10, -4 }, { -17621, 10, -4 }, { 5488, 10, -4 }, { -8216, 10, -4 }, { 366, 10, -4 }, { 9518, 10, -4 }, { -14271, 10, -4 }, { 14515, 10, -4 }, { -12816, 10, -4 }, { 3373, 10, -4 }, { 9954, 10, -4 }, { -369, 10, -3 }, { -27472, 10, -4 }, { 25262, 10, -4 }, { -23461, 10, -4 }, { 17102, 10, -4 }, { -7199, 10, -4 }, { 27235, 10, -4 } }, z { { 11072, 10, -4 }, { -14, 10, -4 }, { -10725, 10, -4 }, { -438, 10, -4 }, { 211, 10, -4 }, { -209, 10, -4 }, { -91, 10, -4 }, { -223, 10, -4 }, { -39, 10, -4 }, { -214, 10, -4 }, { 28, 10, -4 }, { 335, 10, -4 }, { -205, 10, -4 }, { 79, 10, -4 }, { 374, 10, -4 }, { 6, 10, -3 }, { -243, 10, -4 }, { 74, 10, -3 }, { -337, 10, -4 }, { 683, 10, -4 }, { 99, 10, -4 }, { -6262, 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 "0400B72700000001" }, { 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 { 368604, 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 { 25396, 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 { "10411042 1 16177070793242407151", "10608611 8 18411697716448280768", "10967382 1 18410855447570353006", "11132069 177 18412819209866072056", "11471102 20 18410006607181803812", "12032990 46 18408892836257382194", "12251169 10 18410293622929985914", "12382932 28 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{ label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 641543, 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 { 1565, 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 } } } } }, 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 { "22", "1 -0.34", "10 0.05", "11 0.62", "12 -0.15", "13 -0.15", "14 1.16", "15 -0.15", "16 -0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.34", "20 0.15", "21 0.15", "22 0.45", "3 -0.34", "4 -0.53", "5 -0.57", "6 -0.55", "7 0.03", "8 0.12", "9 -0.12" } }, { 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 { 1, 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 { "5", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 6 7 8 9 10 11 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 16, 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 15 } } }