PC-Compounds ::= { { id { id cid 54758533 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 9, 16, 4, 33, 16, 32, 6, 7, 17, 18, 12, 19, 20, 21, 22, 10, 11, 13, 10, 14, 23, 16, 24, 25, 26, 27, 28, 15, 29, 15, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 19511, 10, -4 }, { -37131, 10, -4 }, { -41723, 10, -4 }, { -36744, 10, -4 }, { 39695, 10, -4 }, { 52021, 10, -4 }, { 30837, 10, -4 }, { -16183, 10, -4 }, { 7954, 10, -4 }, { -4421, 10, -4 }, { -29411, 10, -4 }, { 60616, 10, -4 }, { -1557, 10, -3 }, { 8567, 10, -4 }, { -3195, 10, -4 }, { -34822, 10, -4 }, { 42689, 10, -4 }, { 33857, 10, -4 }, { 48966, 10, -4 }, { 58005, 10, -4 }, { 2793, 10, -3 }, { 36371, 10, -4 }, { -4827, 10, -4 }, { -36904, 10, -4 }, { -28756, 10, -4 }, { 64105, 10, -4 }, { 69396, 10, -4 }, { 55013, 10, -4 }, { -2466, 10, -3 }, { 17984, 10, -4 }, { -2723, 10, -4 }, { -3611, 10, -3 }, { -33417, 10, -4 } }, y { { -2575, 10, -4 }, { 4482, 10, -4 }, { 29196, 10, -4 }, { 18905, 10, -4 }, { 8644, 10, -4 }, { 8343, 10, -4 }, { -3539, 10, -4 }, { -932, 10, -3 }, { -8511, 10, -4 }, { -3291, 10, -4 }, { -3733, 10, -4 }, { 20734, 10, -4 }, { -2057, 10, -3 }, { -19761, 10, -4 }, { -25788, 10, -4 }, { 6782, 10, -4 }, { 9128, 10, -4 }, { 17745, 10, -4 }, { 7705, 10, -4 }, { -578, 10, -4 }, { -3706, 10, -4 }, { -12692, 10, -4 }, { 5495, 10, -4 }, { -11736, 10, -4 }, { 282, 10, -4 }, { 21528, 10, -4 }, { 20301, 10, -4 }, { 29814, 10, -4 }, { -25358, 10, -4 }, { -24301, 10, -4 }, { -34582, 10, -4 }, { 20795, 10, -4 }, { 33586, 10, -4 } }, z { { 9232, 10, -4 }, { -13235, 10, -4 }, { -3302, 10, -4 }, { 4798, 10, -4 }, { 29, 10, -2 }, { -6091, 10, -4 }, { 705, 10, -4 }, { 4163, 10, -4 }, { 4855, 10, -4 }, { 8621, 10, -4 }, { 8185, 10, -4 }, { -4178, 10, -4 }, { -4063, 10, -4 }, { -337, 10, -3 }, { -7831, 10, -4 }, { -139, 10, -3 }, { 13445, 10, -4 }, { 1026, 10, -4 }, { -166, 10, -2 }, { -3905, 10, -4 }, { -988, 10, -3 }, { 3104, 10, -4 }, { 15015, 10, -4 }, { 8758, 10, -4 }, { 18378, 10, -4 }, { 6168, 10, -4 }, { -10699, 10, -4 }, { -6624, 10, -4 }, { -7608, 10, -4 }, { -6308, 10, -4 }, { -14189, 10, -4 }, { 14735, 10, -4 }, { -5803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03438C8500000002" }, { 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 { 359892, 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 { 25372, 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 { "10014705 185 18268995457096812072", "105312 117 18342461460720355166", "11046707 91 10015589393526086010", "13103583 49 11386650659283335597", "13740256 8 9223225248248071896", "14123255 352 18261109686208092620", "14123255 52 18410856577247108650", "1420 369 9655581820535218152", "14508225 48 17553190408876106839", "15163728 17 18270131114394105717", "167882 2 18270967830502065350", "17780758 139 11458416934031493124", "17834072 32 18410577288287614156", "17959699 21 18337676442457718328", "18186145 218 17418088853683431602", "193927 3 10303820920945557680", "200 152 14189309174755921634", "20645477 56 18201165467634406010", "20645477 70 17059516092370276262", "20671657 53 12607398931499713602", "20871999 31 18130503162262809638", "21426921 1 18196091264353619510", "23114952 82 17842844326014805879", "23402539 116 15554181319535052602", "23403322 49 10303815371362456048", "23559900 14 17560527309103883120", "23590187 32 18410293592596286793", "26918003 58 8934730967635873722", "270888 7 18336545997969360069", "27216 239 18260834817049156987", "2838139 119 18336260167837412420", "316301 35 9798247847827544701", "4028521 119 18201723976712696136", "59345606 119 9295296032120022864", "6327066 14 18335979796519870309", "633830 44 18186235122253496098", "7062679 13 10375573902606956085", "76465 3 9222936072210617073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30668, 10, -2 }, { 1077, 10, -2 }, { 271, 10, -2 }, { 96, 10, -2 }, { 1411, 10, -2 }, { 57, 10, -2 }, { -4, 10, -2 }, { 1089, 10, -2 }, { -208, 10, -2 }, { -209, 10, -2 }, { -7, 10, -1 }, { -32, 10, -2 }, { -6, 10, -2 }, { -12, 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 { 615247, 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 { 1809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 120, 146, 79, 74, 131, 112, 60, 61, 44, 54, 12, 40, 19, 63, 37, 30, 108, 82, 32, 132, 50, 36, 115, 96, 144, 76, 6, 81, 65, 94, 97, 114, 66, 98, 23, 138, 33, 64, 18, 95, 80, 68, 142, 5, 57, 51, 35, 62, 151, 123, 102, 113, 34, 8, 70, 106, 4, 150, 53, 31, 130, 42, 49, 75, 117, 107, 72, 41, 88, 27, 73, 3, 45, 125, 39, 103, 52, 84, 56, 87, 93, 77, 1, 119, 149, 128, 100, 134, 129, 152, 136, 7, 78, 116, 83, 38, 104, 17, 43, 20, 10, 58, 71, 29, 14, 89, 28, 141, 86, 92, 148, 9, 140, 11, 69, 22, 137, 47, 122, 105, 67, 91, 15, 16, 46, 25, 59, 126, 110, 13, 135, 26, 109, 143, 21, 48, 101, 139, 24, 99, 133, 124, 127, 145, 85, 90, 55, 147, 111, 121, 118 } } } } }, 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 { "19", "1 -0.36", "10 -0.15", "11 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "2 -0.57", "23 0.15", "29 0.15", "3 -0.44", "30 0.15", "31 0.15", "32 0.37", "33 0.4", "4 -0.39", "7 0.28", "8 -0.14", "9 0.08" } }, { 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 { 7, 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 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 4 donor", "6 8 9 10 13 14 15 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 4 } } }