PC-Compounds ::= { { id { id cid 1358655 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { br, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 19, 9, 11, 18, 24, 14, 34, 7, 9, 10, 11, 25, 9, 11, 12, 16, 17, 13, 26, 14, 15, 18, 19, 27, 21, 28, 22, 29, 20, 20, 30, 23, 31, 23, 32, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 26, parity same, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -40853, 10, -4 }, { 2354, 10, -4 }, { 11003, 10, -4 }, { -41373, 10, -4 }, { -22261, 10, -4 }, { 22008, 10, -4 }, { 24265, 10, -4 }, { 2095, 10, -4 }, { 8247, 10, -4 }, { 31926, 10, -4 }, { 12564, 10, -4 }, { -10918, 10, -4 }, { -21024, 10, -4 }, { -26381, 10, -4 }, { -25336, 10, -4 }, { 28575, 10, -4 }, { 45394, 10, -4 }, { -3605, 10, -3 }, { -35006, 10, -4 }, { -40362, 10, -4 }, { 38559, 10, -4 }, { 55379, 10, -4 }, { 5196, 10, -3 }, { -34764, 10, -4 }, { 33603, 10, -4 }, { -14715, 10, -4 }, { -21161, 10, -4 }, { 1851, 10, -3 }, { 48561, 10, -4 }, { -47911, 10, -4 }, { 35915, 10, -4 }, { 65817, 10, -4 }, { 59734, 10, -4 }, { -27407, 10, -4 }, { -39894, 10, -4 }, { -3525, 10, -3 }, { -24328, 10, -4 } }, y { { 7411, 10, -4 }, { 6836, 10, -4 }, { -39248, 10, -4 }, { 14395, 10, -4 }, { -5019, 10, -4 }, { -6195, 10, -4 }, { -19908, 10, -4 }, { -171, 10, -2 }, { -3678, 10, -4 }, { 3455, 10, -4 }, { -27283, 10, -4 }, { -19551, 10, -4 }, { -9235, 10, -4 }, { -2292, 10, -4 }, { -6343, 10, -4 }, { 169, 10, -2 }, { -145, 10, -4 }, { 754, 10, -3 }, { 3489, 10, -4 }, { 10431, 10, -4 }, { 26614, 10, -4 }, { 9567, 10, -4 }, { 22947, 10, -4 }, { 26412, 10, -4 }, { -23656, 10, -4 }, { -29667, 10, -4 }, { -11758, 10, -4 }, { 20669, 10, -4 }, { -10409, 10, -4 }, { 18107, 10, -4 }, { 37037, 10, -4 }, { 6721, 10, -4 }, { 30509, 10, -4 }, { 444, 10, -4 }, { 30442, 10, -4 }, { 33816, 10, -4 }, { 24436, 10, -4 } }, z { { -34377, 10, -4 }, { -2699, 10, -4 }, { 3907, 10, -4 }, { 17461, 10, -4 }, { 21781, 10, -4 }, { 108, 10, -4 }, { 2059, 10, -4 }, { 479, 10, -4 }, { -975, 10, -4 }, { -639, 10, -4 }, { 2402, 10, -4 }, { 131, 10, -4 }, { -179, 10, -3 }, { 9056, 10, -4 }, { -14738, 10, -4 }, { -2614, 10, -4 }, { 584, 10, -4 }, { 6958, 10, -4 }, { -16837, 10, -4 }, { -5989, 10, -4 }, { -3356, 10, -4 }, { -157, 10, -4 }, { -2127, 10, -4 }, { 21373, 10, -4 }, { 3063, 10, -4 }, { 1269, 10, -4 }, { -23206, 10, -4 }, { -3672, 10, -4 }, { 2127, 10, -4 }, { -7528, 10, -4 }, { -489, 10, -3 }, { 799, 10, -4 }, { -2704, 10, -4 }, { 27966, 10, -4 }, { 30148, 10, -4 }, { 13326, 10, -4 }, { 2402, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0014BB3F00000001" }, { 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 { 875913, 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 { 45671, 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 { "10928967 22 8574445248183833176", "11049842 53 15406975210842013591", "11370993 144 15647596900946144872", "11640471 11 17916877811420245697", "11725454 13 17169524399202264199", "12390115 104 18264785409619804108", "12549972 3 16445594823814557987", "12788726 201 17560790027710771783", "13103583 49 12973880386327175604", "13134695 92 17757543067044391383", "13402501 40 17677031487145919557", "13544653 18 10591770900088550906", "13583140 156 16660912383403116976", "13590594 115 17690285902614084274", "14468879 13 17531792577096443197", "14790565 3 18337685186800370124", "14848178 96 18338791316824692420", "14950920 106 14056995070534746084", "15295992 7 17317039144313797461", "15475509 8 17841170865798200246", "15842332 3 17916290650842126495", "1813 80 17481149998860249630", "19784866 34 18411703188078133050", "20739085 24 18115603556136533676", "21033648 144 18260260871810652926", "21033648 29 17969486264571140148", "21033650 10 17487367978081507128", "21713013 43 14548730750867210109", "21756936 100 18060147556410917435", "21864079 5 18200323099961817401", "22122407 14 17907031582079138313", "23559900 14 16155112668950210778", "27216 239 17968377952454497843", "283562 15 18121497126892140451", "312425 83 17060073548622948772", "314194 84 9439399147095557244", "350125 39 18120378906496839219", "38570 142 18056788488279793728", "4169191 19 18196086875841782256", "474 4 18411138021826712978", "4921388 177 14620801522044130485", "5104073 3 18189048871609266608", "6034566 193 18044674219752856460", "6328613 192 18265339585667969252", "633830 44 18272100374432443470", "7288768 16 18261407645295529809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46641, 10, -2 }, { 1088, 10, -2 }, { 314, 10, -2 }, { 202, 10, -2 }, { 801, 10, -2 }, { 165, 10, -2 }, { 8, 10, -1 }, { -858, 10, -2 }, { 196, 10, -2 }, { 203, 10, -2 }, { -83, 10, -2 }, { -489, 10, -2 }, { -124, 10, -2 }, { -103, 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 { 1008368, 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 { 2617, 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 "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, 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 { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.36", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { 34, 10, -1 } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 16 17 21 22 23 rings", "6 13 14 15 18 19 20 rings" } } }, count { heavy-atom 24, 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 11 } } }