PC-Compounds ::= { { id { id cid 689254 }, 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, s, 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, 14, 10, 11, 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 { { 56704, 10, -4 }, { -49537, 10, -4 }, { -25203, 10, -4 }, { 63, 10, -4 }, { -3543, 10, -3 }, { -22971, 10, -4 }, { -11398, 10, -4 }, { 13578, 10, -4 }, { -28, 10, -4 }, { -24376, 10, -4 }, { -10573, 10, -4 }, { 19964, 10, -4 }, { 19783, 10, -4 }, { -3535, 10, -3 }, { 32865, 10, -4 }, { 32683, 10, -4 }, { 39225, 10, -4 }, { -227, 10, -4 }, { 15115, 10, -4 }, { 14794, 10, -4 }, { -44542, 10, -4 }, { -22934, 10, -4 }, { 37822, 10, -4 }, { 37497, 10, -4 } }, y { { 10253, 10, -4 }, { 17811, 10, -4 }, { -25498, 10, -4 }, { 15004, 10, -4 }, { -486, 10, -3 }, { 15114, 10, -4 }, { -5978, 10, -4 }, { -7479, 10, -4 }, { -13072, 10, -4 }, { -13252, 10, -4 }, { 8876, 10, -4 }, { -5175, 10, -4 }, { -4604, 10, -4 }, { 8963, 10, -4 }, { 129, 10, -4 }, { 7, 10, -2 }, { 3067, 10, -4 }, { -23948, 10, -4 }, { -7422, 10, -4 }, { -6405, 10, -4 }, { -936, 10, -3 }, { 25276, 10, -4 }, { 1916, 10, -4 }, { 2934, 10, -4 } }, z { { -44, 10, -4 }, { -12, 10, -3 }, { 16, 10, -3 }, { -102, 10, -4 }, { 15, 10, -4 }, { -96, 10, -4 }, { 32, 10, -4 }, { 49, 10, -4 }, { 8, 10, -3 }, { 73, 10, -4 }, { -58, 10, -4 }, { -1204, 10, -3 }, { 12112, 10, -4 }, { -69, 10, -4 }, { -12068, 10, -4 }, { 12084, 10, -4 }, { -6, 10, -4 }, { 132, 10, -4 }, { -21504, 10, -4 }, { 21597, 10, -4 }, { 41, 10, -4 }, { -155, 10, -4 }, { -21576, 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 "000A846600000001" }, { 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 { 456512, 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 { "10366900 7 17346876732478947457", "10498660 4 18413110545750467328", "11132069 177 18409451375247670597", "11543360 7 15840971318264147133", "12236239 1 17821446867992417450", "12403814 3 17386002850054527077", "12500047 106 18343017791913154855", "13214271 11 18272086136304659806", "13583140 156 16950282906068834057", "13760787 19 18333446543399021842", "15196674 1 18410575071778203014", "15219456 202 17917715690846832494", "15375358 24 18202562860855460853", "15669948 3 18409441505566194867", "15775835 57 18186802461346501896", "16945 1 18410573972741387363", "17980427 23 18187929538111437628", "19050596 39 17676487254717449840", "200 152 15864062208786940682", "20279233 1 17917713491480678990", "20510252 161 18200315394970200337", "20645477 56 18411702071581814769", "20645477 70 16773524269904514662", "20871999 31 18343577473702302383", "23402539 116 18411695526310164278", "23402655 69 17203327780154199948", "23557571 272 18200599201755163894", "23559900 14 18343025454683326982", "2838139 119 17983853673786201392", "293599 30 18338801109413404821", "296302 2 18342176652595840661", "3472631 163 18408605863654312109", "34934 24 18408881815492502983", "3545911 37 18410859837200951004", "465052 167 10159113100513751733", "474 4 17096658793236166644", "5104073 3 18335140860356956882", "7364860 26 18124594189354682990", "77492 1 17676204693188074026", "7808743 9 18410009927271132064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33794, 10, -2 }, { 1009, 10, -2 }, { 182, 10, -2 }, { 97, 10, -2 }, { 266, 10, -2 }, { 33, 10, -2 }, { 0, 10, 0 }, { -51, 10, -1 }, { 5, 10, -2 }, { -206, 10, -2 }, { 0, 10, 0 }, { 94, 10, -2 }, { 6, 10, -2 }, { 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 { 704615, 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 { 1961, 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 0.5", "15 -0.15", "16 -0.15", "17 0.11", "18 0.15", "19 0.15", "2 -0.38", "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 } } }