PC-Compounds ::= { { id { id cid 262406 }, 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 { br, 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 { { -56631, 10, -4 }, { 25718, 10, -4 }, { -54, 10, -4 }, { 4598, 10, -3 }, { 35677, 10, -4 }, { 22973, 10, -4 }, { 11672, 10, -4 }, { -13283, 10, -4 }, { 393, 10, -4 }, { 2473, 10, -3 }, { 10658, 10, -4 }, { -19701, 10, -4 }, { -19523, 10, -4 }, { 35612, 10, -4 }, { -32669, 10, -4 }, { -3249, 10, -3 }, { -39063, 10, -4 }, { 729, 10, -4 }, { -14826, 10, -4 }, { -1451, 10, -3 }, { 44822, 10, -4 }, { 22748, 10, -4 }, { -37649, 10, -4 }, { -37331, 10, -4 } }, y { { 9654, 10, -4 }, { -25035, 10, -4 }, { 15112, 10, -4 }, { 16317, 10, -4 }, { -4271, 10, -4 }, { 15521, 10, -4 }, { -5706, 10, -4 }, { -7525, 10, -4 }, { -12945, 10, -4 }, { -12801, 10, -4 }, { 912, 10, -3 }, { -5319, 10, -4 }, { -4716, 10, -4 }, { 9661, 10, -4 }, { -181, 10, -4 }, { 422, 10, -4 }, { 269, 10, -3 }, { -23818, 10, -4 }, { -7515, 10, -4 }, { -6441, 10, -4 }, { -8705, 10, -4 }, { 25683, 10, -4 }, { 153, 10, -3 }, { 2607, 10, -4 } }, z { { 5, 10, -3 }, { -15, 10, -3 }, { 121, 10, -4 }, { 131, 10, -4 }, { -28, 10, -4 }, { 104, 10, -4 }, { -35, 10, -4 }, { -58, 10, -4 }, { -92, 10, -4 }, { -82, 10, -4 }, { 66, 10, -4 }, { 12033, 10, -4 }, { -12118, 10, -4 }, { 71, 10, -4 }, { 12065, 10, -4 }, { -12085, 10, -4 }, { 6, 10, -4 }, { -156, 10, -4 }, { 21495, 10, -4 }, { -21606, 10, -4 }, { -53, 10, -4 }, { 177, 10, -4 }, { 21574, 10, -4 }, { -2157, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0004010600000001" }, { 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 { 483299, 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 { 40636, 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 18411134749325435830", "11471102 20 18410573985462681046", "11543360 7 15482393174486460288", "12236239 1 17775284954632033151", "13581323 91 14851601085571982723", "14993402 34 17489870448991247133", "15219456 202 18114183042393984515", "15342168 16 18262524800475026981", "15375358 24 18186800296387507696", "15653759 3 17167582704474625633", "15775835 57 18202283623720293653", "16945 1 18411136952759540774", "17834072 33 18343579664272727759", "1813 80 17699581238350758166", "18186145 218 18335138674276793646", "18785283 64 17533234178437578997", "19049666 15 17677605354853075415", "19784866 34 18340202016002123464", "20279233 1 17894914039841958835", "20645476 183 17703502285904101567", "20645477 56 17894348886997348743", "20645477 70 18340485569205286270", "22854114 59 18113901563544163259", "23048698 100 18201722825477013315", "23402539 116 15051739668623237833", "23402655 69 18272930527123038037", "23557571 272 16732983072511468414", "23559900 14 17240772731086389170", "25 1 18408881867011063470", "2838139 119 18050280372399119629", "296302 2 18333731342289853833", "34934 24 18413103987414170346", "4072396 5 18337658768524325104", "474 4 18339924921496565368", "5104073 3 18335698368634299907", "602551 16 16153720867823067833", "77492 1 17704070677211899055", "8272917 22 18342460292252204863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32822, 10, -2 }, { 941, 10, -2 }, { 171, 10, -2 }, { 96, 10, -2 }, { 415, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -352, 10, -2 }, { 4, 10, -2 }, { -193, 10, -2 }, { 1, 10, -2 }, { 96, 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 { 697076, 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 { 1861, 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 -0.11", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 0.11", "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 { "8", "1 1 hydrophobe", "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 } } }