PC-Compounds ::= { { id { id cid 71067360 }, 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 }, element { f, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 16, 10, 26, 12, 27, 17, 28, 6, 8, 9, 12, 13, 10, 11, 16, 10, 18, 11, 19, 20, 14, 15, 21, 17, 22, 17, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -50562, 10, -4 }, { -30058, 10, -4 }, { 1357, 10, -3 }, { 53588, 10, -4 }, { -2343, 10, -4 }, { 12119, 10, -4 }, { -30229, 10, -4 }, { -9387, 10, -4 }, { -9242, 10, -4 }, { -2333, 10, -3 }, { -23185, 10, -4 }, { 19609, 10, -4 }, { 18564, 10, -4 }, { 33545, 10, -4 }, { 325, 10, -2 }, { -45151, 10, -4 }, { 3999, 10, -3 }, { -4027, 10, -4 }, { -3904, 10, -4 }, { -28385, 10, -4 }, { 12889, 10, -4 }, { 39402, 10, -4 }, { 37465, 10, -4 }, { -49333, 10, -4 }, { -48636, 10, -4 }, { -23641, 10, -4 }, { 20391, 10, -4 }, { 57141, 10, -4 } }, y { { -13599, 10, -4 }, { 22727, 10, -4 }, { 3287, 10, -4 }, { -906, 10, -4 }, { -858, 10, -4 }, { -846, 10, -4 }, { -884, 10, -4 }, { 11036, 10, -4 }, { -12766, 10, -4 }, { 11023, 10, -4 }, { -12779, 10, -4 }, { 1221, 10, -4 }, { -2932, 10, -4 }, { 12, 10, -2 }, { -2951, 10, -4 }, { -1087, 10, -4 }, { -886, 10, -4 }, { 2034, 10, -3 }, { -22124, 10, -4 }, { -22145, 10, -4 }, { -456, 10, -3 }, { 2809, 10, -4 }, { -4581, 10, -4 }, { 4672, 10, -4 }, { 3274, 10, -4 }, { 29892, 10, -4 }, { 4521, 10, -4 }, { 67, 10, -3 } }, z { { -534, 10, -4 }, { -4225, 10, -4 }, { 22299, 10, -4 }, { -3151, 10, -4 }, { -922, 10, -4 }, { -1337, 10, -4 }, { -105, 10, -4 }, { -2787, 10, -4 }, { 1352, 10, -4 }, { -238, 10, -3 }, { 1762, 10, -4 }, { 10247, 10, -4 }, { -13531, 10, -4 }, { 9638, 10, -4 }, { -14139, 10, -4 }, { 368, 10, -4 }, { -2555, 10, -4 }, { -4559, 10, -4 }, { 2837, 10, -4 }, { 3577, 10, -4 }, { -22664, 10, -4 }, { 18658, 10, -4 }, { -23666, 10, -4 }, { -7949, 10, -4 }, { 9783, 10, -4 }, { -5662, 10, -4 }, { 29121, 10, -4 }, { 5765, 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 "043C66E000000002" }, { 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 { 484479, 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 { 25373, 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 { "11471102 20 16630806621337115994", "11578080 2 13181591232311815251", "11615757 297 16298108687284750612", "12236239 1 17457781189260245726", "12403259 415 17989199352267466168", "12403814 3 14045744807740594147", "13538477 17 17603868956946738051", "13581323 91 18333725814724992114", "14386348 63 17846503638182574606", "14993402 34 17530966894902229215", "15219456 202 17775282746554671348", "16752209 62 18187353329847004859", "16945 1 18335699455777846655", "18186145 218 16056587751314282076", "18785283 64 17344896636892230712", "19049666 15 17845377634995887752", "19141452 34 17703792574322794399", "19422 9 17604144835564978058", "20279233 1 17988931075989000182", "204376 136 14779561109964546288", "20510252 161 18341332206470720145", "20645477 70 17131562639509595910", "22094290 60 18408606950349238993", "2297311 6 18341060665336380349", "23048698 100 16587742040389594503", "23175994 123 17346606270204585000", "23402539 116 18408317796335000463", "23557571 272 18341899575834686644", "23559900 14 18270966713984102574", "26918003 58 16343705447547992831", "3268164 11 18410283701787777685", "474 4 14331974141175385370", "69090 78 17632291302655253143", "7495541 125 18059574732512168866", "77492 1 17385443211109219540", "8272917 22 15864340290987375259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32497, 10, -2 }, { 905, 10, -2 }, { 128, 10, -2 }, { 122, 10, -2 }, { 21, 10, -2 }, { 32, 10, -2 }, { -33, 10, -2 }, { -97, 10, -2 }, { 81, 10, -2 }, { 164, 10, -2 }, { 12, 10, -2 }, { -121, 10, -2 }, { 7, 10, -2 }, { 49, 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 { 710084, 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 { 1777, 10, -1 } } } } }, 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 { 2, 7, 1, 4, 5, 3, 6 } } } } }, 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 { "24", "1 -0.34", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.48", "17 0.08", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "26 0.45", "27 0.45", "28 0.45", "3 -0.53", "4 -0.53", "7 -0.14", "8 -0.15", "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 { "5", "1 2 donor", "1 3 donor", "1 4 donor", "6 5 7 8 9 10 11 rings", "6 6 12 13 14 15 17 rings" } } }, count { heavy-atom 17, 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 51 } } }