PC-Compounds ::= { { id { id cid 71302558 }, 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 { f, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 14, 5, 14, 5, 6, 7, 8, 9, 11, 10, 8, 15, 9, 16, 17, 18, 12, 19, 20, 21, 22, 13, 23, 14, 24 }, order { single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 { { 3598, 10, -3 }, { 15415, 10, -4 }, { -5904, 10, -4 }, { -33657, 10, -4 }, { 8492, 10, -4 }, { -13485, 10, -4 }, { -12201, 10, -4 }, { -27361, 10, -4 }, { -26076, 10, -4 }, { 14383, 10, -4 }, { -48491, 10, -4 }, { 28272, 10, -4 }, { 3574, 10, -3 }, { 28893, 10, -4 }, { -8769, 10, -4 }, { -6462, 10, -4 }, { -33156, 10, -4 }, { -30866, 10, -4 }, { 8526, 10, -4 }, { -5134, 10, -3 }, { -52403, 10, -4 }, { -53339, 10, -4 }, { 33267, 10, -4 }, { 46575, 10, -4 } }, y { { 18239, 10, -4 }, { 8356, 10, -4 }, { -1327, 10, -4 }, { 1405, 10, -4 }, { -2742, 10, -4 }, { -9455, 10, -4 }, { 8168, 10, -4 }, { -8089, 10, -4 }, { 9534, 10, -4 }, { -14737, 10, -4 }, { 2864, 10, -4 }, { -15386, 10, -4 }, { -4178, 10, -4 }, { 7347, 10, -4 }, { -16876, 10, -4 }, { 14573, 10, -4 }, { -14459, 10, -4 }, { 16974, 10, -4 }, { -23454, 10, -4 }, { 10193, 10, -4 }, { 6162, 10, -4 }, { -6679, 10, -4 }, { -24605, 10, -4 }, { -4456, 10, -4 } }, z { { 5679, 10, -4 }, { 2603, 10, -4 }, { -423, 10, -4 }, { 336, 10, -4 }, { -814, 10, -4 }, { 8006, 10, -4 }, { -8471, 10, -4 }, { 8385, 10, -4 }, { -8093, 10, -4 }, { -4471, 10, -4 }, { 739, 10, -4 }, { -4629, 10, -4 }, { -1176, 10, -4 }, { 2331, 10, -4 }, { 14404, 10, -4 }, { -15128, 10, -4 }, { 15015, 10, -4 }, { -14404, 10, -4 }, { -721, 10, -3 }, { 8353, 10, -4 }, { -8945, 10, -4 }, { 3066, 10, -4 }, { -745, 10, -3 }, { -1234, 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 "043FFD9E00000001" }, { 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 { 392711, 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 { 15223, 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 { "10608611 8 18335979796340138684", "11031198 65 18272370888552459220", "11132069 177 18040434417016273237", "11471102 20 18343584031964148350", "11615757 297 17846784009162643187", "12236239 1 16558750096260858390", "12932764 1 18187364302882083506", "13214271 11 18262798591902781887", "13296908 3 18186809083991049443", "13538477 17 16200141119097596199", "13581323 91 16588021307732002959", "13760787 19 17275100648389320311", "14993402 34 15698001851089532729", "15219456 202 18408886239103070026", "15375358 24 18260545636753358955", "15775835 57 17917427670028596484", "16945 1 18201159862855013350", "17834072 33 18060414738284956759", "17844478 74 18333736792730070005", "1813 80 16771849653945755886", "18175812 5 18407762546809632151", "18186145 218 18261955129013669237", "19026448 5 17632857508462526423", "19049666 15 18117837698732750246", "200 152 17917707981306598519", "20201158 50 18409733923918972755", "20279233 1 18334017185285422723", "20510252 161 18261108522536056545", "20528008 55 18335421270519302851", "20645476 183 16200144426465202357", "20645477 70 18272652303173177422", "20715346 28 18334299776958820558", "21639500 275 17988349460086572320", "21730867 7 18412266133921261742", "22854114 59 18412825806529760689", "23048698 100 17561367274755590419", "23402539 116 18113609093477730783", "23402655 69 18272366434750585549", "23559900 14 17967537844051297142", "449060 50 18411421747688078945", "474 4 16557320838951469144", "5104073 3 18408888429868824763", "69090 78 18410570691471120127", "7364860 26 18262791844646985762", "77492 1 16630807690235502287", "8272917 22 17702956816256623583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27586, 10, -2 }, { 767, 10, -2 }, { 143, 10, -2 }, { 86, 10, -2 }, { 255, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { 95, 10, -2 }, { -4, 10, -1 }, { -104, 10, -2 }, { -3, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 98, 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 { 598731, 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 { 152, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3 } } } } }, 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 { "20", "1 -0.19", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 0.5", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "23 0.15", "24 0.15", "4 -0.14", "5 0.31", "6 -0.15", "7 -0.15", "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 { 1, 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 { "3", "1 2 acceptor", "6 2 5 10 12 13 14 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 1 } } }