PC-Compounds ::= { { id { id cid 5463800 }, 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, c, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13 }, aid2 { 11, 21, 14, 22, 14, 5, 6, 7, 8, 9, 10, 14, 13, 15, 11, 16, 12, 17, 12, 18, 13, 19, 20 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, 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 { { -40786, 10, -4 }, { 27567, 10, -4 }, { 28619, 10, -4 }, { 457, 10, -4 }, { -8341, 10, -4 }, { 14321, 10, -4 }, { -487, 10, -3 }, { -22204, 10, -4 }, { -3014, 10, -4 }, { 19439, 10, -4 }, { -27322, 10, -4 }, { 10788, 10, -4 }, { -18671, 10, -4 }, { 24018, 10, -4 }, { 1537, 10, -4 }, { -29048, 10, -4 }, { -9586, 10, -4 }, { 30169, 10, -4 }, { 14776, 10, -4 }, { -22606, 10, -4 }, { -45264, 10, -4 }, { 34069, 10, -4 } }, y { { 7137, 10, -4 }, { 13649, 10, -4 }, { 14907, 10, -4 }, { 1005, 10, -4 }, { -1008, 10, -3 }, { -1231, 10, -4 }, { 13999, 10, -4 }, { -7844, 10, -4 }, { -23074, 10, -4 }, { -14211, 10, -4 }, { 5135, 10, -4 }, { -25111, 10, -4 }, { 16036, 10, -4 }, { 9684, 10, -4 }, { 22785, 10, -4 }, { -16311, 10, -4 }, { -31745, 10, -4 }, { -15959, 10, -4 }, { -35213, 10, -4 }, { 26166, 10, -4 }, { -1496, 10, -4 }, { 20992, 10, -4 } }, z { { 116, 10, -4 }, { 12011, 10, -4 }, { -1066, 10, -3 }, { -18, 10, -3 }, { -15, 10, -4 }, { -29, 10, -3 }, { -233, 10, -4 }, { 94, 10, -4 }, { 37, 10, -4 }, { -235, 10, -4 }, { 43, 10, -4 }, { -73, 10, -4 }, { -121, 10, -4 }, { -494, 10, -4 }, { -363, 10, -4 }, { 215, 10, -4 }, { 164, 10, -4 }, { -327, 10, -4 }, { -32, 10, -4 }, { -169, 10, -4 }, { 219, 10, -4 }, { 11807, 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 "00535EF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 464238, 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 { 3053, 10, -2 } }, { 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 18191302685298636157", "10967382 1 18410575058951323431", "10980938 120 18411136909772905633", "11471102 20 18194116326958509381", "13140716 1 18410572868666209115", "13380535 21 18339374027569032883", "13380535 76 18409445899185681530", "13897977 150 18410571782223618421", "14648413 74 18119813499795536529", "15775835 57 18343304772895280233", "16945 1 18195244644499448791", "17990270 104 18050286960044890963", "193761 8 17978229353042868389", "20510252 161 17982176921908962904", "20559304 39 18194965140886587170", "20645476 183 17824273806755404070", "20645477 70 18268706113776997143", "21501502 16 18196094339665897249", "21524375 3 18411979174060473382", "22802520 49 18056501632030769446", "2334 1 18410575136382424291", "23463225 33 18334289838562675314", "23493267 7 17749963266026158130", "23552423 10 18264772060582067999", "241688 4 17113540316199935330", "2748010 2 18410019852929834679", "3071541 158 18047475521850394774", "449060 62 18411707556313184465", "528886 8 18410571820630371881", "53812653 166 18272083941576553465", "7364860 26 18199466571803483942", "81228 2 17763741396484230554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 462, 10, -2 }, { 243, 10, -2 }, { 74, 10, -2 }, { 225, 10, -2 }, { 104, 10, -2 }, { 3, 10, -2 }, { -21, 10, -1 }, { 1, 10, -2 }, { -104, 10, -2 }, { -2, 10, -2 }, { -38, 10, -2 }, { -2, 10, -1 }, { 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 { 598266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1459, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.63", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.45", "22 0.5", "3 -0.57", "6 0.09", "7 -0.15", "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 { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 14 anion", "6 4 5 6 9 10 12 rings", "6 4 5 7 8 11 13 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 } } }