PC-Compounds ::= { { id { id cid 23736052 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 15, 16 }, aid2 { 12, 13, 10, 9, 14, 19, 7, 14, 21, 14, 16, 16, 9, 10, 11, 17, 12, 13, 18, 15, 15, 20, 22 }, order { single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 9, rtop 17, rbottom 4, parity opposite, type planar } }, 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 }, conformers { { x { { 44766, 10, -4 }, { 30448, 10, -4 }, { 15332, 10, -4 }, { -15736, 10, -4 }, { -38209, 10, -4 }, { -35319, 10, -4 }, { -50748, 10, -4 }, { 7978, 10, -4 }, { -4972, 10, -4 }, { 18282, 10, -4 }, { 12321, 10, -4 }, { 32505, 10, -4 }, { 25358, 10, -4 }, { -29099, 10, -4 }, { 35546, 10, -4 }, { -48453, 10, -4 }, { -7864, 10, -4 }, { 4988, 10, -4 }, { -13435, 10, -4 }, { 45929, 10, -4 }, { -36705, 10, -4 }, { -56606, 10, -4 } }, y { { -19582, 10, -4 }, { 32298, 10, -4 }, { -23972, 10, -4 }, { 3594, 10, -4 }, { 10681, 10, -4 }, { -1098, 10, -3 }, { 5909, 10, -4 }, { -1146, 10, -4 }, { -4608, 10, -4 }, { -12069, 10, -4 }, { 12683, 10, -4 }, { -7503, 10, -4 }, { 15803, 10, -4 }, { 581, 10, -4 }, { 5552, 10, -4 }, { -7239, 10, -4 }, { -1508, 10, -3 }, { 20675, 10, -4 }, { 13487, 10, -4 }, { 8762, 10, -4 }, { 20699, 10, -4 }, { -14319, 10, -4 } }, z { { -28, 10, -4 }, { -5, 10, -4 }, { 17, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { 14, 10, -4 }, { 7, 10, -4 }, { 15, 10, -4 }, { 18, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { -7, 10, -4 }, { -12, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { 28, 10, -4 }, { 1, 10, -4 }, { -3, 10, -3 }, { -5, 10, -4 }, { -2, 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 "016A2EF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 255863, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30485, 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 18335416876757424005", "11471102 20 18410292506175211332", "11615757 297 18130794468603887561", "13167823 11 18341891918129602439", "13862211 1 18337390414747342418", "13955234 65 18411419557302133880", "14251717 144 18411138034827730658", "14415576 193 18409732893163706117", "15196674 1 18410855486299022119", "15442244 35 18196374719135790705", "15536298 74 18413107277127101421", "17834072 33 18341890827381781303", "18186145 218 17821722836673368051", "19050596 39 18413108364233803811", "200 152 18201718440478836971", "20645477 56 18040995086875148485", "20645477 70 18411982455262558910", "21065198 57 18408886239572594467", "21267235 1 18411990130659266979", "21452121 103 18340477959129801896", "21709351 56 18412255121419348055", "221490 88 18336554914009873106", "2255824 54 18410856572962677830", "23402655 69 18413671318181622605", "23557571 272 17167855349267718693", "23558518 356 17682677677350182090", "23559900 14 18411132524210473939", "29717793 49 18060134324086053701", "3060560 45 18343588434564453950", "3071541 37 18335426819986529012", "3286 77 18333730191613152196", "4214541 1 18410573938576925249", "42630746 31 18341610456085006416", "474 4 18263925604011404072", "5104073 3 18409451410055718235", "633830 44 18187358852890143363", "7364860 26 18412545427117941476", "77779 3 18410857681174860521", "8272917 22 18413395332083296102", "9709674 26 18336270132235522019", "9999458 23 18334575759141903862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30722, 10, -2 }, { 1011, 10, -2 }, { 253, 10, -2 }, { 59, 10, -2 }, { 1216, 10, -2 }, { 112, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 1, 10, -2 }, { -387, 10, -2 }, { 0, 10, 0 }, { -9, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 640818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1767, 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, 16, 6, 13, 10, 8, 15, 2, 9, 14, 7, 5, 3, 12, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.14", "10 0.54", "11 -0.15", "12 0.15", "13 0.14", "14 0.27", "15 -0.15", "16 0.37", "17 0.15", "18 0.15", "19 0.4", "2 -0.14", "20 0.15", "21 0.27", "22 0.15", "3 -0.57", "4 -0.58", "5 0.3", "6 -0.57", "7 -0.71", "8 0.01", "9 -0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 3 acceptor", "1 4 donor", "1 5 donor", "4 4 5 6 14 cation", "5 5 6 7 14 16 rings", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }