PC-Compounds ::= { { id { id cid 54734431 }, 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 }, element { s, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 16, 22, 12, 30, 13, 15, 9, 13, 24, 15, 17, 27, 23, 10, 14, 12, 12, 13, 15, 16, 25, 26, 18, 19, 20, 28, 21, 29, 22, 23, 22, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 43275, 10, -4 }, { -61352, 10, -4 }, { 15096, 10, -4 }, { 21125, 10, -4 }, { 1165, 10, -4 }, { 38532, 10, -4 }, { -6136, 10, -4 }, { -56766, 10, -4 }, { 43377, 10, -4 }, { 35191, 10, -4 }, { 16971, 10, -4 }, { 21788, 10, -4 }, { 25578, 10, -4 }, { 56327, 10, -4 }, { 3137, 10, -4 }, { 57633, 10, -4 }, { -20239, 10, -4 }, { -28189, 10, -4 }, { -26177, 10, -4 }, { -42076, 10, -4 }, { -40064, 10, -4 }, { -48013, 10, -4 }, { -50182, 10, -4 }, { 4473, 10, -3 }, { 64283, 10, -4 }, { 66331, 10, -4 }, { -268, 10, -3 }, { -23534, 10, -4 }, { -20685, 10, -4 }, { 6155, 10, -4 }, { -44702, 10, -4 } }, y { { -22158, 10, -4 }, { 4933, 10, -4 }, { -13303, 10, -4 }, { 25717, 10, -4 }, { 2188, 10, -3 }, { 10989, 10, -4 }, { 1666, 10, -4 }, { -26584, 10, -4 }, { -714, 10, -4 }, { -8239, 10, -4 }, { 6751, 10, -4 }, { -4619, 10, -4 }, { 15348, 10, -4 }, { -6274, 10, -4 }, { 11061, 10, -4 }, { -18039, 10, -4 }, { 2461, 10, -4 }, { -7965, 10, -4 }, { 13672, 10, -4 }, { -718, 10, -3 }, { 14456, 10, -4 }, { 4029, 10, -4 }, { -17889, 10, -4 }, { 16382, 10, -4 }, { -1986, 10, -4 }, { -24424, 10, -4 }, { -6808, 10, -4 }, { -16705, 10, -4 }, { 22124, 10, -4 }, { -9835, 10, -4 }, { 23178, 10, -4 } }, z { { -9134, 10, -4 }, { -3801, 10, -4 }, { -14734, 10, -4 }, { 12862, 10, -4 }, { -9236, 10, -4 }, { 10334, 10, -4 }, { 391, 10, -4 }, { 11918, 10, -4 }, { 4732, 10, -4 }, { -3406, 10, -4 }, { -1042, 10, -4 }, { -6443, 10, -4 }, { 7954, 10, -4 }, { 6341, 10, -4 }, { -3811, 10, -4 }, { -718, 10, -4 }, { -653, 10, -4 }, { 4106, 10, -4 }, { -6455, 10, -4 }, { 3068, 10, -4 }, { -7494, 10, -4 }, { -2732, 10, -4 }, { 7952, 10, -4 }, { 16298, 10, -4 }, { 12297, 10, -4 }, { -1344, 10, -4 }, { 4852, 10, -4 }, { 8624, 10, -4 }, { -1036, 10, -3 }, { -16304, 10, -4 }, { -12008, 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 "03432E5F00000001" }, { 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 { 579265, 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 { 45743, 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 { "10 15 18342160178166728826", "11045977 3 18411417314896818015", "11405975 8 18413112758128013041", "11545043 162 18334294271179863121", "11796584 16 18115584838357788858", "12616971 3 17131828793852631933", "12633257 1 16415192394929493341", "13402501 40 18409450262909663310", "13544653 18 18272653419938234780", "13685833 64 18409732850398493515", "13955234 65 18200028598671538976", "14251751 18 18335144206389862563", "14341114 176 18202566193913606408", "14386348 63 18409448050964011148", "14790565 3 17620466244610430584", "15475509 35 17896018985552989674", "15788980 27 18343298171578006295", "17492 89 18044100270677943763", "17844677 252 18260834790958093325", "1813 80 17385438834537889836", "19141452 34 18343016709871429967", "19377110 9 15482674598113558679", "200 152 17560792200151963261", "20028762 73 17632285792091374502", "20374829 77 18187082832226467023", "21033648 29 17917129625010341241", "21065201 7 18113891659239075393", "21267235 1 18113624482630252345", "21623969 137 18202845439950353814", "21781051 124 16806184254049696003", "2215653 11 18337945714941315133", "23559900 14 18334852831708726389", "23569914 152 12328398882380575419", "239999 70 18408321082380587986", "26918003 58 18272931609454777105", "3004659 81 17821733819121184414", "314194 84 17988353789571869070", "316301 35 18334293193075071858", "4073 2 18335422365662117131", "4214541 1 18408321060520882853", "465052 167 18342178860805311774", "5104073 3 18343302552355185921", "59682541 35 18342444943167756490", "59755656 215 18115018607297234271", "7495541 125 18409450297622439788", "8863177 126 18338520840700259170", "9709674 26 18189339142230573459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43735, 10, -2 }, { 1464, 10, -2 }, { 241, 10, -2 }, { 107, 10, -2 }, { 599, 10, -2 }, { 25, 10, -2 }, { 1, 10, -2 }, { 808, 10, -2 }, { 204, 10, -2 }, { 29, 10, -2 }, { 34, 10, -2 }, { -2, 10, -1 }, { 3, 10, -2 }, { 256, 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 { 957135, 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 { 2395, 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, 4, 9, 19, 3, 2, 10, 5, 15, 16, 6, 17, 14, 11, 18, 7, 12, 8, 13 } } } } }, 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 { "31", "1 -0.08", "10 -0.01", "11 0.03", "12 0.12", "13 0.62", "14 -0.15", "15 0.62", "16 -0.11", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.07", "21 -0.15", "22 0.19", "23 0.48", "24 0.37", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 0.06" } }, { 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 { 3, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 14 16 rings", "6 17 18 19 20 21 22 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 22 } } }