PC-Compounds ::= { { id { id cid 73697 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12 }, aid2 { 13, 14, 15, 16, 8, 10, 11, 7, 9, 12, 8, 17, 19, 10, 18, 20, 13, 14, 15, 16 }, order { triple, triple, triple, triple, single, single, double, single, single, double, double, single, single, double, single, single, single, 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 }, conformers { { x { { -40296, 10, -4 }, { -40301, 10, -4 }, { 40296, 10, -4 }, { 40299, 10, -4 }, { -14081, 10, -4 }, { 14081, 10, -4 }, { 6725, 10, -4 }, { -6725, 10, -4 }, { 6725, 10, -4 }, { -6724, 10, -4 }, { -27512, 10, -4 }, { 27512, 10, -4 }, { -34535, 10, -4 }, { -34536, 10, -4 }, { 34536, 10, -4 }, { 34535, 10, -4 }, { 11784, 10, -4 }, { 11785, 10, -4 }, { -11785, 10, -4 }, { -11785, 10, -4 } }, y { { -22459, 10, -4 }, { 22457, 10, -4 }, { -22458, 10, -4 }, { 22458, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -12668, 10, -4 }, { -12668, 10, -4 }, { 12668, 10, -4 }, { 12668, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -12384, 10, -4 }, { 12384, 10, -4 }, { -12384, 10, -4 }, { 12385, 10, -4 }, { -22254, 10, -4 }, { 22253, 10, -4 }, { -22254, 10, -4 }, { 22254, 10, -4 } }, z { { 13, 10, -4 }, { -13, 10, -4 }, { -4, 10, -4 }, { 22, 10, -4 }, { 1, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { -2, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { -6, 10, -4 }, { 12, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 1, 10, -3 }, { -13, 10, -4 }, { -11, 10, -4 }, { -3, 10, -4 }, { -3, 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 "00011FE100000001" }, { 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 { 413196, 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 { 25374, 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 { "10062212 137 18340478985315807327", "10608611 8 18410572889935063489", "11132069 177 18338792329893324233", "11405975 8 18410575037423720323", "11806522 49 18264486372374354271", "12032990 46 18410577283686704743", "13140716 1 18410575041713406225", "13296908 3 18410855460133508006", "13675066 3 18131341986697869522", "14289901 80 18338797917629841723", "14325111 11 18410575093253052480", "15196674 1 18410575084663078913", "15442244 35 18410575054840946490", "15536298 74 18412545409916758916", "17492 89 18410856572546719406", "18186145 218 17821725005426150222", "19422 9 18410576188469771431", "20281475 54 18410573989451706188", "20510252 161 18342742957177170385", "20645477 70 18342174436440442398", "21065198 57 18338797818845593610", "21267235 1 18410582785540044770", "21501502 16 18410575088958046211", "21618674 54 18410572911562809356", "221490 88 18409736157671290322", "22959321 4 18410856568377651082", "23402539 116 18340480071995118550", "23463225 33 18410856534181391126", "23559900 14 18342453687109175738", "335352 9 18194683670151823807", "4214541 1 18410855438700850049", "5104073 3 18410855455833195441", "58051976 100 18338798905509509462", "633830 44 17023193699132645392", "7364860 26 18413388735889112074", "77779 3 18410857663446391150", "9709674 26 18335707177860376954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30935, 10, -2 }, { 844, 10, -2 }, { 245, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 658392, 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 { 1634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "18", "1 -0.56", "10 -0.15", "11 0.13", "12 0.13", "13 0.49", "14 0.49", "15 0.49", "16 0.49", "17 0.15", "18 0.15", "19 0.15", "2 -0.56", "20 0.15", "3 -0.56", "4 -0.56", "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 { 0, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 } } }