PC-Compounds ::= { { id { id cid 70702455 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 9, 13, 10, 14, 13, 6, 10, 6, 8, 11, 9, 8, 10, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 15, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -22894, 10, -4 }, { 29551, 10, -4 }, { -41273, 10, -4 }, { 8048, 10, -4 }, { 2826, 10, -4 }, { -618, 10, -4 }, { 25222, 10, -4 }, { 16013, 10, -4 }, { -14638, 10, -4 }, { 20776, 10, -4 }, { -7087, 10, -4 }, { 39372, 10, -4 }, { -36091, 10, -4 }, { 24321, 10, -4 }, { -43529, 10, -4 }, { 19117, 10, -4 }, { -14878, 10, -4 }, { -18414, 10, -4 }, { -11032, 10, -4 }, { -15346, 10, -4 }, { -2555, 10, -4 }, { 42043, 10, -4 }, { 46106, 10, -4 }, { 41088, 10, -4 }, { 32475, 10, -4 }, { 20597, 10, -4 }, { 1649, 10, -3 }, { -39431, 10, -4 }, { -54072, 10, -4 }, { -42835, 10, -4 } }, y { { 1041, 10, -4 }, { 16065, 10, -4 }, { 7849, 10, -4 }, { 8846, 10, -4 }, { -14753, 10, -4 }, { -1449, 10, -4 }, { -7357, 10, -4 }, { -17678, 10, -4 }, { 2282, 10, -4 }, { 5617, 10, -4 }, { -25766, 10, -4 }, { -10369, 10, -4 }, { 4158, 10, -4 }, { 29115, 10, -4 }, { 2398, 10, -4 }, { -27993, 10, -4 }, { 12705, 10, -4 }, { -3959, 10, -4 }, { -26061, 10, -4 }, { -24621, 10, -4 }, { -3555, 10, -3 }, { -5553, 10, -4 }, { -68, 10, -2 }, { -21122, 10, -4 }, { 36276, 10, -4 }, { 30211, 10, -4 }, { 31476, 10, -4 }, { 9114, 10, -4 }, { 4876, 10, -4 }, { -8003, 10, -4 } }, z { { -3673, 10, -4 }, { -1525, 10, -4 }, { 8556, 10, -4 }, { 2992, 10, -4 }, { 2507, 10, -4 }, { 4279, 10, -4 }, { -2205, 10, -4 }, { -794, 10, -4 }, { 7831, 10, -4 }, { -224, 10, -4 }, { 4032, 10, -4 }, { -5739, 10, -4 }, { -1896, 10, -4 }, { 644, 10, -4 }, { -14787, 10, -4 }, { -2267, 10, -4 }, { 11264, 10, -4 }, { 16014, 10, -4 }, { 14238, 10, -4 }, { -3057, 10, -4 }, { 2076, 10, -4 }, { -15204, 10, -4 }, { 2124, 10, -4 }, { -6915, 10, -4 }, { -75, 10, -3 }, { 10885, 10, -4 }, { -6639, 10, -4 }, { -22372, 10, -4 }, { -13261, 10, -4 }, { -18069, 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 "0436D57700000001" }, { 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 { 370508, 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 { 20346, 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 { "10608611 8 18336549437846988104", "10756046 5 18270398429074813590", "11471102 20 18410291389420404404", "12730499 353 18114461168150636107", "13380535 76 18339920523650319434", "13380536 305 18410014321127781122", "13583140 156 17168413969604143553", "13897977 150 18338237171052795217", "14250199 8 18412544288867316133", "14251717 144 18411975841223568791", "14897335 6 18340766060934698568", "14911166 2 18338808831732876830", "14993402 34 18339648841336447006", "15219456 202 18335711597091346986", "16945 1 18339657654625091306", "18186145 218 18410855447528116037", "19422 9 17917990573169816261", "20606313 2 18410293579938173300", "20645477 70 18341897380879551671", "21029758 11 18341899541901943200", "21499 59 18337949095022574037", "21501502 16 18266456697190346698", "21524375 3 18337100288888092584", "21639500 275 18410288116613282701", "22892500 29 18261385629034622790", "231179 274 17894622630621541399", "23382010 3 18199175360246338841", "23402539 116 18128533761197160142", "23402655 69 18269271270974473165", "23557571 272 16950572043609670159", "23558518 356 17827358001396298754", "23559900 14 18342462552280526638", "25 1 18335706000870409227", "2748010 2 18195261124727014858", "3060560 45 18338228276144149895", "474 4 18411415154560092153", "633830 44 18342462517377281085", "77492 1 17775287119295472601", "81228 2 17608659649479085315", "84936 182 18131349760378166472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2861, 10, -1 }, { 721, 10, -2 }, { 242, 10, -2 }, { 9, 10, -1 }, { 61, 10, -1 }, { 44, 10, -2 }, { 15, 10, -2 }, { 208, 10, -2 }, { 207, 10, -2 }, { -216, 10, -2 }, { -22, 10, -2 }, { 78, 10, -2 }, { 1, 10, -2 }, { 23, 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 { 584561, 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 { 167, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 37, 28, 17, 7, 38, 19, 42, 26, 14, 39, 40, 34, 33, 23, 41, 16, 2, 46, 18, 35, 36, 45, 21, 43, 44, 10, 20, 30, 11, 8, 31, 29, 25, 32, 15, 22, 6, 24, 13, 5, 12, 9, 4, 3, 27 } } } } }, 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 { "16", "1 -0.43", "10 0.39", "11 0.14", "12 0.14", "13 0.66", "14 0.28", "15 0.06", "16 0.15", "2 -0.36", "3 -0.57", "4 -0.62", "5 -0.14", "6 0.17", "7 -0.14", "8 -0.15", "9 0.42" } }, { 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 { 4, 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 15, 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 } } }