PC-Compounds ::= { { id { id cid 338258 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 17, 10, 11, 14, 10, 14, 21, 11, 14, 22, 9, 10, 11, 9, 12, 13, 18, 15, 19, 16, 20, 17, 23, 17, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -55121, 10, -4 }, { 25522, 10, -4 }, { -8, 10, -3 }, { 45959, 10, -4 }, { 35569, 10, -4 }, { 22948, 10, -4 }, { 11557, 10, -4 }, { -13406, 10, -4 }, { 248, 10, -4 }, { 24586, 10, -4 }, { 10607, 10, -4 }, { -19814, 10, -4 }, { -19638, 10, -4 }, { 35562, 10, -4 }, { -32763, 10, -4 }, { -32585, 10, -4 }, { -39149, 10, -4 }, { 539, 10, -4 }, { -14947, 10, -4 }, { -14633, 10, -4 }, { 44695, 10, -4 }, { 22766, 10, -4 }, { -37755, 10, -4 }, { -37437, 10, -4 } }, y { { 9286, 10, -4 }, { -25104, 10, -4 }, { 15153, 10, -4 }, { 16163, 10, -4 }, { -4381, 10, -4 }, { 15464, 10, -4 }, { -5715, 10, -4 }, { -7429, 10, -4 }, { -12906, 10, -4 }, { -12865, 10, -4 }, { 9115, 10, -4 }, { -5194, 10, -4 }, { -4601, 10, -4 }, { 9551, 10, -4 }, { -7, 10, -4 }, { 587, 10, -4 }, { 2883, 10, -4 }, { -23781, 10, -4 }, { -7406, 10, -4 }, { -6351, 10, -4 }, { -8854, 10, -4 }, { 25626, 10, -4 }, { 1734, 10, -4 }, { 2792, 10, -4 } }, z { { 46, 10, -4 }, { -149, 10, -4 }, { 122, 10, -4 }, { 129, 10, -4 }, { -29, 10, -4 }, { 103, 10, -4 }, { -35, 10, -4 }, { -56, 10, -4 }, { -91, 10, -4 }, { -82, 10, -4 }, { 66, 10, -4 }, { 12036, 10, -4 }, { -12116, 10, -4 }, { 69, 10, -4 }, { 12066, 10, -4 }, { -12085, 10, -4 }, { 7, 10, -4 }, { -154, 10, -4 }, { 21499, 10, -4 }, { -21604, 10, -4 }, { -55, 10, -4 }, { 176, 10, -4 }, { 21564, 10, -4 }, { -21558, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0005295200000001" }, { 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 { 481396, 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 { 35562, 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 { "10980938 120 18411134749314879830", "11471102 20 18410573985473224054", "11543360 7 15482393174475910792", "12236239 1 17775284954626751895", "13581323 91 14851601085577250979", "14993402 34 17489870448927950133", "15219456 202 18114183042399252779", "15342168 16 18262243325487773325", "15375358 24 18186800296387507696", "15653759 3 17167582704469357377", "15775835 57 18202283623720287157", "16945 1 18410855477777555366", "17834072 33 18343298189259093855", "1813 80 17699582337872928958", "18186145 218 18409167696942402110", "18785283 64 17533234174116250925", "19049666 15 17677604255336172903", "19784866 34 18340202016002129960", "200 152 18059851766186779173", "20279233 1 17967253104572179635", "20645476 183 17703502285883002559", "20645477 56 17894348886976256223", "20645477 70 18340485573521359062", "22854114 59 18114183042789467459", "23048698 100 18202004300427350203", "23402539 116 15051739664286066041", "23402655 69 18273213097295329629", "23557571 272 16733264551851666182", "23559900 14 17168432558286254498", "25 1 18408881867042711982", "2838139 119 18050844417558664797", "296302 2 18333731337984343529", "34934 24 18413103987424719842", "4072396 5 18337658768534868104", "474 4 18339924925823187672", "5104073 3 18335980943117370099", "602551 16 16153720867796694073", "77492 1 17704070677222448559", "8272917 22 18342460292199457335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32415, 10, -2 }, { 903, 10, -2 }, { 17, 10, -1 }, { 96, 10, -2 }, { 31, 10, -1 }, { 24, 10, -2 }, { 0, 10, 0 }, { -324, 10, -2 }, { 4, 10, -2 }, { -192, 10, -2 }, { 0, 10, 0 }, { 97, 10, -2 }, { 1, 10, -1 }, { 4, 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 { 694518, 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 { 1781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.18", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 0.18", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "22 0.37", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { 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 { 14, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 15 16 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 5 } } }