PC-Compounds ::= { { id { id cid 69161554 }, 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, 38, 39, 40, 41, 42, 43 }, element { o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 26, 11, 17, 12, 18, 10, 11, 12, 16, 23, 9, 11, 12, 10, 24, 25, 13, 14, 15, 16, 27, 19, 28, 20, 21, 29, 30, 22, 31, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -1353, 10, -3 }, { -22877, 10, -4 }, { -31992, 10, -4 }, { 9785, 10, -4 }, { -18416, 10, -4 }, { -3342, 10, -3 }, { 57162, 10, -4 }, { -16179, 10, -4 }, { -3837, 10, -4 }, { 9179, 10, -4 }, { -19152, 10, -4 }, { -28122, 10, -4 }, { 21654, 10, -4 }, { 33717, 10, -4 }, { 21262, 10, -4 }, { 45389, 10, -4 }, { -26116, 10, -4 }, { -43151, 10, -4 }, { 32933, 10, -4 }, { 44998, 10, -4 }, { -3001, 10, -3 }, { -46126, 10, -4 }, { 56848, 10, -4 }, { -2393, 10, -4 }, { -5583, 10, -4 }, { -9992, 10, -4 }, { 33579, 10, -4 }, { 12129, 10, -4 }, { -34476, 10, -4 }, { -17402, 10, -4 }, { -4074, 10, -3 }, { -51884, 10, -4 }, { 32636, 10, -4 }, { 54056, 10, -4 }, { -21811, 10, -4 }, { -38597, 10, -4 }, { -3256, 10, -3 }, { -48369, 10, -4 }, { -37417, 10, -4 }, { -54628, 10, -4 }, { 50587, 10, -4 }, { 53947, 10, -4 }, { 67059, 10, -4 } }, y { { -5116, 10, -4 }, { -12145, 10, -4 }, { 11211, 10, -4 }, { -13499, 10, -4 }, { -2583, 10, -3 }, { 11738, 10, -4 }, { -3901, 10, -4 }, { -1714, 10, -4 }, { 5719, 10, -4 }, { -2234, 10, -4 }, { -14707, 10, -4 }, { 7791, 10, -4 }, { 403, 10, -3 }, { -2955, 10, -4 }, { 1688, 10, -3 }, { 2908, 10, -4 }, { -23618, 10, -4 }, { 20128, 10, -4 }, { 2274, 10, -3 }, { 15757, 10, -4 }, { -19077, 10, -4 }, { 22887, 10, -4 }, { -16994, 10, -4 }, { 14914, 10, -4 }, { 8387, 10, -4 }, { 2737, 10, -4 }, { -12915, 10, -4 }, { 22705, 10, -4 }, { -28992, 10, -4 }, { -30235, 10, -4 }, { 29507, 10, -4 }, { 15521, 10, -4 }, { 32745, 10, -4 }, { 20378, 10, -4 }, { -13523, 10, -4 }, { -12295, 10, -4 }, { -27617, 10, -4 }, { 1357, 10, -3 }, { 27327, 10, -4 }, { 29684, 10, -4 }, { -23785, 10, -4 }, { -16748, 10, -4 }, { -20926, 10, -4 } }, z { { -24435, 10, -4 }, { 9479, 10, -4 }, { 1365, 10, -4 }, { -11023, 10, -4 }, { -8487, 10, -4 }, { -21594, 10, -4 }, { 294, 10, -3 }, { -1084, 10, -3 }, { -5422, 10, -4 }, { -6161, 10, -4 }, { -3398, 10, -4 }, { -11273, 10, -4 }, { -928, 10, -4 }, { -1447, 10, -4 }, { 449, 10, -3 }, { 3449, 10, -4 }, { 17391, 10, -4 }, { 2241, 10, -4 }, { 9389, 10, -4 }, { 8866, 10, -4 }, { 31299, 10, -4 }, { 16826, 10, -4 }, { -2725, 10, -4 }, { -1124, 10, -3 }, { 507, 10, -3 }, { -28951, 10, -4 }, { -5733, 10, -4 }, { 5095, 10, -4 }, { 12778, 10, -4 }, { 17963, 10, -4 }, { -2884, 10, -4 }, { -2509, 10, -4 }, { 13606, 10, -4 }, { 12694, 10, -4 }, { 35972, 10, -4 }, { 3087, 10, -3 }, { 37635, 10, -4 }, { 22125, 10, -4 }, { 21759, 10, -4 }, { 17869, 10, -4 }, { 3162, 10, -4 }, { -13285, 10, -4 }, { -2322, 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 "041F525200000002" }, { 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 { 533726, 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 { 35546, 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 { "11370993 144 18410014334081059992", "11405975 8 18410287026118799160", "11552529 35 18189054372555257970", "12633257 1 18336531730045161848", "13135754 10 17531544173141195027", "13583140 156 18337104670250593682", "14289901 80 18194956577170003376", "15238133 3 18269849635428811548", "15295992 7 18343586243603664025", "17844677 252 18269838769535780564", "20645477 70 18130494298135743110", "20775530 9 12109509340658785961", "21065198 57 18270955851705758068", "2306618 200 16845288401743500807", "2838139 119 17774716447134180801", "312423 11 17169281522959278190", "474 4 18059010567320840765", "484985 159 16660922283519409323", "4921388 177 17385999598373893570", "5104073 3 18336254735178316336", "53917941 68 14117248209042014355", "59755656 520 18335693906917386525", "602551 16 17385442159158730618", "633830 44 18337098043321797324", "90127 26 18343022229062660536", "9981440 41 18130496483746660187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43224, 10, -2 }, { 1117, 10, -2 }, { 271, 10, -2 }, { 204, 10, -2 }, { 1076, 10, -2 }, { 38, 10, -2 }, { -54, 10, -2 }, { -225, 10, -2 }, { -351, 10, -2 }, { -204, 10, -2 }, { -129, 10, -2 }, { -303, 10, -2 }, { 72, 10, -2 }, { 163, 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 { 886327, 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 { 2479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 5, 47, 26, 52, 48, 41, 65, 77, 84, 53, 76, 8, 22, 82, 59, 33, 19, 12, 6, 20, 69, 62, 39, 85, 46, 25, 32, 37, 43, 86, 57, 70, 11, 21, 91, 10, 36, 24, 44, 51, 63, 7, 87, 9, 60, 61, 28, 66, 42, 58, 71, 1, 90, 55, 56, 68, 16, 49, 23, 54, 79, 45, 29, 34, 67, 64, 78, 83, 17, 72, 73, 18, 75, 88, 3, 38, 30, 14, 50, 80, 15, 81, 40, 27, 74, 13, 35, 31, 89, 4 } } } } }, 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 { "26", "1 -0.68", "10 0.42", "11 0.66", "12 0.66", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 0.28", "18 0.28", "19 -0.15", "2 -0.43", "20 -0.15", "23 0.28", "26 0.4", "27 0.15", "28 0.15", "3 -0.43", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.36", "8 0.4", "9 0.06" } }, { 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, 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 { "7", "1 1 acceptor", "1 1 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 13 14 15 16 19 20 rings" } } }, count { heavy-atom 23, 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 2 } } }