PC-Compounds ::= { { id { id cid 54683840 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 11, 32, 10, 14, 6, 8, 10, 14, 18, 29, 7, 12, 11, 13, 15, 20, 21, 10, 11, 14, 16, 22, 17, 23, 24, 25, 26, 17, 27, 28, 19, 30, 31, 33, 34, 35 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -10724, 10, -4 }, { -6231, 10, -4 }, { -28626, 10, -4 }, { 12974, 10, -4 }, { -30994, 10, -4 }, { 18941, 10, -4 }, { 10751, 10, -4 }, { 21573, 10, -4 }, { -9363, 10, -4 }, { -785, 10, -4 }, { -3812, 10, -4 }, { 32838, 10, -4 }, { 1666, 10, -3 }, { -2397, 10, -3 }, { 28896, 10, -4 }, { 38529, 10, -4 }, { 30441, 10, -4 }, { -45424, 10, -4 }, { -51676, 10, -4 }, { 28454, 10, -4 }, { 15478, 10, -4 }, { 3969, 10, -3 }, { 10643, 10, -4 }, { 21763, 10, -4 }, { 35327, 10, -4 }, { 35166, 10, -4 }, { 49268, 10, -4 }, { 34814, 10, -4 }, { -2598, 10, -3 }, { -48943, 10, -4 }, { -48157, 10, -4 }, { -20168, 10, -4 }, { -62577, 10, -4 }, { -49131, 10, -4 }, { -48165, 10, -4 } }, y { { -21225, 10, -4 }, { 25806, 10, -4 }, { 11618, 10, -4 }, { 1282, 10, -3 }, { -2523, 10, -4 }, { -124, 10, -4 }, { -11285, 10, -4 }, { 24402, 10, -4 }, { 2705, 10, -4 }, { 14773, 10, -4 }, { -9514, 10, -4 }, { -1978, 10, -4 }, { -24032, 10, -4 }, { 4508, 10, -4 }, { 28558, 10, -4 }, { -14674, 10, -4 }, { -25707, 10, -4 }, { -2369, 10, -4 }, { -11759, 10, -4 }, { 22339, 10, -4 }, { 32866, 10, -4 }, { 62, 10, -2 }, { -32915, 10, -4 }, { 31326, 10, -4 }, { 20752, 10, -4 }, { 373, 10, -2 }, { -15915, 10, -4 }, { -35614, 10, -4 }, { -8042, 10, -4 }, { 7863, 10, -4 }, { -5338, 10, -4 }, { -19169, 10, -4 }, { -11687, 10, -4 }, { -8854, 10, -4 }, { -22023, 10, -4 } }, z { { 4381, 10, -4 }, { -2244, 10, -4 }, { 11092, 10, -4 }, { -2632, 10, -4 }, { -7296, 10, -4 }, { -1624, 10, -4 }, { 692, 10, -4 }, { -5017, 10, -4 }, { 1031, 10, -4 }, { -1415, 10, -4 }, { 2048, 10, -4 }, { -2892, 10, -4 }, { 1687, 10, -4 }, { 2271, 10, -4 }, { 7574, 10, -4 }, { -188, 10, -3 }, { 411, 10, -4 }, { -8147, 10, -4 }, { 196, 10, -3 }, { -13287, 10, -4 }, { -8389, 10, -4 }, { -4865, 10, -4 }, { 3473, 10, -4 }, { 15419, 10, -4 }, { 11702, 10, -4 }, { 5545, 10, -4 }, { -2925, 10, -4 }, { 1199, 10, -4 }, { -142, 10, -2 }, { -6453, 10, -4 }, { -18319, 10, -4 }, { 5353, 10, -4 }, { 1005, 10, -4 }, { 12205, 10, -4 }, { 454, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034268C000000001" }, { 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 { 477227, 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 { 30472, 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 { "10411042 1 18194118517255459638", "10967382 1 18409731798294945292", "10989021 7 18411978027150951733", "11471102 20 18408040710545834150", "11680986 33 18263650726162235643", "11806522 49 18409729530204222350", "12236239 1 17988926661337307795", "12403259 226 18335415708320337900", "12553582 1 18265623091187796890", "13140716 1 18337111293021638106", "13862211 1 18335983052653628506", "14251717 144 18410291419295310422", "14576447 43 18341325665188159599", "15042514 8 17617373983398344682", "15196674 1 18337954484858292886", "15536298 74 18343018921331135661", "16945 1 18408609132503712320", "17357779 13 18115294588715270933", "18186145 218 17894342259994686357", "200 152 18343579629928858927", "20510252 161 17907860600955524722", "20645477 70 18334852853146321375", "21029758 11 18339357449258942956", "21267235 1 18339370677357794774", "21634736 98 18413385445053152863", "221490 88 18262805184899653531", "22182313 1 18048613786983880562", "2255824 54 18411704304975351892", "22959321 4 18411419510025837995", "2334 1 18048886483131626358", "23402539 116 18195240023399936286", "23419403 2 14785391725073113354", "23559900 14 18410849992745570456", "2748010 2 18120105124012004654", "3071541 37 18263085560100700164", "3286 77 18335981991041754636", "33824 294 18337668723752309504", "42630746 31 18341044228507061877", "5104073 3 18340485556457164779", "58807428 26 18194382610847202976", "7364860 26 18341330071929755720", "84936 182 18130506460861230824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 766, 10, -2 }, { 314, 10, -2 }, { 78, 10, -2 }, { 867, 10, -2 }, { 88, 10, -2 }, { -3, 10, -2 }, { -244, 10, -2 }, { 51, 10, -2 }, { -319, 10, -2 }, { -3, 10, -1 }, { 24, 10, -2 }, { 15, 10, -2 }, { 9, 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 { 771774, 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 { 2024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 8, 4, 15, 14, 10, 12, 6, 2, 9, 11, 5, 7, 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 { "23", "1 -0.53", "10 0.62", "11 0.05", "12 -0.15", "13 -0.15", "14 0.62", "16 -0.15", "17 -0.15", "18 0.3", "2 -0.57", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "32 0.45", "4 -0.48", "5 -0.73", "6 0.12", "7 0.03", "8 0.3", "9 0.03" } }, { 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 6 7 9 10 11 rings", "6 6 7 12 13 16 17 rings" } } }, count { heavy-atom 19, 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 7 } } }