PC-Compounds ::= { { id { id cid 5487854 }, 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 { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 14 }, aid2 { 6, 13, 7, 14, 11, 22, 13, 6, 7, 10, 8, 9, 11, 15, 11, 16, 12, 17, 13, 18, 19, 20, 21 }, order { single, single, single, single, single, single, double, double, single, single, single, double, double, single, 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, 21, 22 }, conformers { { x { { -19234, 10, -4 }, { 17554, 10, -4 }, { 26074, 10, -4 }, { -40866, 10, -4 }, { -107, 10, -3 }, { -5455, 10, -4 }, { 12661, 10, -4 }, { 3482, 10, -4 }, { 21744, 10, -4 }, { -10944, 10, -4 }, { 17161, 10, -4 }, { -23975, 10, -4 }, { -28865, 10, -4 }, { 31733, 10, -4 }, { -154, 10, -4 }, { 32509, 10, -4 }, { -7674, 10, -4 }, { -31405, 10, -4 }, { 36245, 10, -4 }, { 3624, 10, -3 }, { 33827, 10, -4 }, { 35107, 10, -4 } }, y { { 1077, 10, -3 }, { -20716, 10, -4 }, { 26123, 10, -4 }, { 3246, 10, -4 }, { -5433, 10, -4 }, { 7782, 10, -4 }, { -7988, 10, -4 }, { 18472, 10, -4 }, { 2639, 10, -4 }, { -16092, 10, -4 }, { 15835, 10, -4 }, { -1318, 10, -3 }, { 733, 10, -4 }, { -22193, 10, -4 }, { 28707, 10, -4 }, { 1308, 10, -4 }, { -26429, 10, -4 }, { -2108, 10, -3 }, { -18124, 10, -4 }, { -18127, 10, -4 }, { -32944, 10, -4 }, { 22521, 10, -4 } }, z { { 2, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -11, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 4, 10, -4 }, { 12, 10, -4 }, { 9115, 10, -4 }, { -9121, 10, -4 }, { 0, 10, 0 }, { 1, 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 "0053BCEE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 531789, 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 { 25399, 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 { "10130415 120 18262800648939220995", "10608611 8 18408037438049961733", "10967382 1 18410574023811457540", "10980938 120 18338517550934106233", "11471102 20 18410006616051222303", "11680986 33 18336551598352954459", "12032990 46 18266744575662784239", "12524768 44 18334290993903564119", "13380535 21 18264499536354040995", "13380535 76 18191862533784263011", "13897977 150 18337951306893821141", "14325111 11 18266741470585928609", "14648413 74 18408605889423764803", "15219456 202 18335424620577963171", "15442244 35 18340771429606934321", "15536298 74 18343582949590243714", "161256 15 18334573516752263284", "16945 1 18410575106153856581", "17990270 104 18409727382794492362", "193761 8 18410856581188492070", "20645476 183 17392490187744117556", "20645477 70 18410285918070218199", "20871998 184 17768802079324338494", "20871998 22 18127132957455444118", "21501502 16 18340764948570064255", "2297311 6 18053387596464452494", "2334 1 18194402418524026570", "23402539 116 17982437214028192614", "23402655 69 18342447193361211237", "23463225 33 18411136909366879622", "23552423 10 18337111266835206535", "23559900 14 17764300644957058006", "2748010 2 18265900331073435766", "305870 269 18266174131254772792", "3071541 12 18411141363538128884", "3071541 158 18261393287114383252", "3071541 250 18339654321566789918", "3071541 37 18334863856815805524", "43471831 8 18048873284681509530", "528886 8 18194959866650910505", "53812653 166 18198903797695886616", "63268167 104 18411423925115075009", "7364860 26 18413388748225439770", "81228 2 17836378046877168530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 5, 10, 0 }, { 258, 10, -2 }, { 59, 10, -2 }, { 257, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -68, 10, -2 }, { 0, 10, 0 }, { -235, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 575675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1448, 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 { 3, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 -0.18", "11 0.08", "12 -0.14", "13 0.71", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.36", "22 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "5", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 10 12 13 rings", "6 5 6 7 8 9 11 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 3 } } }