PC-Compounds ::= { { id { id cid 8606 }, 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 { cl, cl, cl, s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15 }, aid2 { 16, 16, 16, 7, 16, 12, 13, 12, 13, 9, 10, 12, 17, 11, 13, 18, 14, 19, 20, 15, 21, 22, 15, 23, 24 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 18, parity any, type tetrahedral } }, 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 { { 30279, 10, -4 }, { 46981, 10, -4 }, { 27482, 10, -4 }, { 18432, 10, -4 }, { -179, 10, -3 }, { 3472, 10, -4 }, { 416, 10, -3 }, { -138, 10, -2 }, { -1506, 10, -3 }, { -26796, 10, -4 }, { -25308, 10, -4 }, { -3352, 10, -4 }, { -1222, 10, -4 }, { -37359, 10, -4 }, { -36688, 10, -4 }, { 30566, 10, -4 }, { -9008, 10, -4 }, { -17071, 10, -4 }, { -24837, 10, -4 }, { -31004, 10, -4 }, { -29384, 10, -4 }, { -20491, 10, -4 }, { -46091, 10, -4 }, { -44821, 10, -4 } }, y { { -11629, 10, -4 }, { 2247, 10, -4 }, { 17181, 10, -4 }, { -1334, 10, -4 }, { 21104, 10, -4 }, { -2439, 10, -3 }, { -1546, 10, -4 }, { 5631, 10, -4 }, { -9485, 10, -4 }, { 13603, 10, -4 }, { -1358, 10, -3 }, { 979, 10, -3 }, { -13103, 10, -4 }, { 8006, 10, -4 }, { -4098, 10, -4 }, { 1604, 10, -4 }, { 7377, 10, -4 }, { -14606, 10, -4 }, { 23984, 10, -4 }, { 13963, 10, -4 }, { -23393, 10, -4 }, { -15022, 10, -4 }, { 14193, 10, -4 }, { -7347, 10, -4 } }, z { { 12097, 10, -4 }, { -7144, 10, -4 }, { 8296, 10, -4 }, { -13203, 10, -4 }, { -6183, 10, -4 }, { 1217, 10, -4 }, { -4315, 10, -4 }, { 8332, 10, -4 }, { 601, 10, -3 }, { 7964, 10, -4 }, { -4694, 10, -4 }, { -1844, 10, -4 }, { 1009, 10, -4 }, { -993, 10, -4 }, { -6625, 10, -4 }, { 78, 10, -4 }, { 18084, 10, -4 }, { 15485, 10, -4 }, { 5045, 10, -4 }, { 18093, 10, -4 }, { -1947, 10, -4 }, { -14455, 10, -4 }, { -2867, 10, -4 }, { -13055, 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 "0000219E00000001" }, { 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 { 201996, 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 { 20479, 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 18335975415906065363", "11132069 177 18343295959759506592", "12011746 2 18411700993682310260", "12491281 212 18411987927266821241", "13571099 22 17530960272178755162", "14289901 80 16917068866926519103", "14993402 34 18334856146990553092", "15536298 74 18201435938962971984", "15775835 57 18335425647201611112", "16945 1 18200882781518836427", "18175812 5 17917713530225016604", "18186145 218 18413102874827970549", "200 152 16630528431551561324", "20528008 55 18341047505836205492", "20645476 183 17749962174967782286", "21501502 16 18194681471170805002", "23402539 116 18272083911495724358", "23419403 2 16258062416575221508", "23463225 33 18261108547878105330", "23532345 42 18337945813546325064", "23557571 272 17346607399891714607", "23559900 14 17846503591175220422", "2748010 2 18266192779870922759", "296302 2 16515686654154721822", "3286 77 16057161709680372226", "57812782 119 17561083617961912520", "69090 78 17846778528889959727", "7364860 26 18126851486489013550", "74978 22 18115595992160847380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32201, 10, -2 }, { 708, 10, -2 }, { 193, 10, -2 }, { 111, 10, -2 }, { 248, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -81, 10, -2 }, { 6, 10, -1 }, { -12, 10, -2 }, { -26, 10, -2 }, { 53, 10, -2 }, { 1, 10, -2 }, { -33, 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 { 634004, 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 { 1931, 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, 3, 2, 4, 5 } } } } }, 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 -0.29", "10 0.14", "11 0.14", "12 0.57", "13 0.57", "14 -0.29", "15 -0.29", "16 1.1", "2 -0.29", "23 0.15", "24 0.15", "3 -0.29", "4 -0.22", "5 -0.57", "6 -0.57", "7 -0.13", "8 0.06", "9 0.06" } }, { 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 { 26, 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 { "4", "1 5 acceptor", "1 6 acceptor", "5 7 8 9 12 13 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }