PC-Compounds ::= { { id { id cid 46192658 }, 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 }, element { o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 14, 16, 15, 17, 35, 5, 6, 7, 8, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 31, 13, 32, 12, 13, 14, 33, 34, 15, 17, 19, 18, 20, 36, 21, 37, 21, 38, 39 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 7232, 10, -4 }, { 15642, 10, -4 }, { 28194, 10, -4 }, { -49009, 10, -4 }, { -34169, 10, -4 }, { -55063, 10, -4 }, { -56091, 10, -4 }, { -53827, 10, -4 }, { -27768, 10, -4 }, { -26693, 10, -4 }, { -6414, 10, -4 }, { -13891, 10, -4 }, { -12815, 10, -4 }, { 832, 10, -3 }, { 14446, 10, -4 }, { 29611, 10, -4 }, { 36003, 10, -4 }, { 49931, 10, -4 }, { 37414, 10, -4 }, { 57598, 10, -4 }, { 5135, 10, -3 }, { -51242, 10, -4 }, { -52851, 10, -4 }, { -65981, 10, -4 }, { -5312, 10, -3 }, { -53598, 10, -4 }, { -66997, 10, -4 }, { -5128, 10, -3 }, { -49199, 10, -4 }, { -64705, 10, -4 }, { -33342, 10, -4 }, { -31151, 10, -4 }, { -9026, 10, -4 }, { -7102, 10, -4 }, { 32867, 10, -4 }, { 5487, 10, -3 }, { 32682, 10, -4 }, { 68437, 10, -4 }, { 57327, 10, -4 } }, y { { 25992, 10, -4 }, { -8169, 10, -4 }, { 16797, 10, -4 }, { -3188, 10, -4 }, { -1717, 10, -4 }, { -12279, 10, -4 }, { 10624, 10, -4 }, { -943, 10, -3 }, { 6168, 10, -4 }, { -8221, 10, -4 }, { 1042, 10, -4 }, { 7547, 10, -4 }, { -6841, 10, -4 }, { 2496, 10, -4 }, { 16311, 10, -4 }, { -7063, 10, -4 }, { 5296, 10, -4 }, { 6269, 10, -4 }, { -18603, 10, -4 }, { -5302, 10, -4 }, { -1773, 10, -3 }, { -22534, 10, -4 }, { -835, 10, -3 }, { -12869, 10, -4 }, { 1547, 10, -3 }, { 17462, 10, -4 }, { 9526, 10, -4 }, { -3116, 10, -4 }, { -19237, 10, -4 }, { -10784, 10, -4 }, { 11335, 10, -4 }, { -14458, 10, -4 }, { 13674, 10, -4 }, { -11937, 10, -4 }, { 25771, 10, -4 }, { 15917, 10, -4 }, { -2836, 10, -3 }, { -4643, 10, -4 }, { -26748, 10, -4 } }, z { { -4155, 10, -4 }, { 554, 10, -4 }, { -167, 10, -3 }, { 497, 10, -4 }, { 221, 10, -4 }, { -10709, 10, -4 }, { -1086, 10, -4 }, { 13959, 10, -4 }, { 9783, 10, -4 }, { -9595, 10, -4 }, { -286, 10, -4 }, { 953, 10, -3 }, { -9849, 10, -4 }, { -555, 10, -4 }, { -2221, 10, -4 }, { 666, 10, -4 }, { -296, 10, -4 }, { -39, 10, -4 }, { 1899, 10, -4 }, { 1195, 10, -4 }, { 2156, 10, -4 }, { -10063, 10, -4 }, { -20702, 10, -4 }, { -9845, 10, -4 }, { -10461, 10, -4 }, { 7102, 10, -4 }, { -1172, 10, -4 }, { 22542, 10, -4 }, { 15579, 10, -4 }, { 1406, 10, -3 }, { 17544, 10, -4 }, { -17263, 10, -4 }, { 17075, 10, -4 }, { -17567, 10, -4 }, { -2578, 10, -4 }, { -811, 10, -4 }, { 2687, 10, -4 }, { 1398, 10, -4 }, { 3118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0D81200000001" }, { 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 { 727984, 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 { 35552, 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 { "11545043 162 17313109683166902041", "12107183 9 17551522041477065586", "12166972 35 18201154446890970217", "12236239 1 18202563985957485698", "12516196 113 18411697686451964632", "12596602 18 17561361803115286578", "12616971 3 18272658978248173989", "12633257 1 16200428087168699346", "13167823 11 18412823612128727879", "13533116 47 18343301487709490264", "13685833 64 18186526509829745867", "13862211 1 18410007719921523506", "14341114 176 18410862065824987787", "14386348 63 17240485814264282050", "14573314 32 17385718067609938151", "15183329 4 18261667083037805981", "15196674 1 18410573955261117164", "15788980 27 18413671322903721265", "17349148 13 17917997191561464549", "17492 89 18047747097476757426", "17834072 33 18342174483526592894", "17844677 252 18334582351953723701", "17857418 61 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.01" }, value ivec { 1, 2 } } } } }, 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 { "27", "1 -0.57", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.15", "14 0.36", "15 0.63", "16 0.18", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "21 -0.15", "3 -0.55", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.14", "5 -0.14", "9 -0.15" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "4 4 6 7 8 hydrophobe", "6 16 17 18 19 20 21 rings", "6 2 3 14 15 16 17 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }