PC-Compounds ::= { { id { id cid 70363879 }, 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, 25, 26 }, element { cl, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15 }, aid2 { 15, 8, 14, 13, 15, 13, 6, 7, 11, 9, 16, 10, 17, 9, 10, 18, 19, 12, 20, 13, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 20, right 12, rtop 13, rbottom 21, parity any, 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, 23, 24, 25, 26 }, conformers { { x { { 62176, 10, -4 }, { -48093, 10, -4 }, { 38559, 10, -4 }, { 32512, 10, -4 }, { -8508, 10, -4 }, { -18639, 10, -4 }, { -1168, 10, -3 }, { -35112, 10, -4 }, { -31941, 10, -4 }, { -24982, 10, -4 }, { 536, 10, -3 }, { 16121, 10, -4 }, { 29786, 10, -4 }, { -57944, 10, -4 }, { 52386, 10, -4 }, { -16348, 10, -4 }, { -4156, 10, -4 }, { -39306, 10, -4 }, { -27403, 10, -4 }, { 686, 10, -3 }, { 15292, 10, -4 }, { -67689, 10, -4 }, { -58215, 10, -4 }, { -5664, 10, -3 }, { 54947, 10, -4 }, { 54691, 10, -4 } }, y { { -15583, 10, -4 }, { -8702, 10, -4 }, { -4573, 10, -4 }, { 1746, 10, -3 }, { 3722, 10, -4 }, { 12959, 10, -4 }, { -9691, 10, -4 }, { -4628, 10, -4 }, { 8785, 10, -4 }, { -13866, 10, -4 }, { 8076, 10, -4 }, { 21, 10, -4 }, { 5683, 10, -4 }, { 1267, 10, -4 }, { -93, 10, -3 }, { 23452, 10, -4 }, { -17198, 10, -4 }, { 1648, 10, -3 }, { -24318, 10, -4 }, { 18746, 10, -4 }, { -1064, 10, -3 }, { -3726, 10, -4 }, { 8875, 10, -4 }, { 5641, 10, -4 }, { 3632, 10, -4 }, { 5852, 10, -4 } }, z { { 2771, 10, -4 }, { 25, 10, -3 }, { 1098, 10, -4 }, { -2316, 10, -4 }, { -999, 10, -4 }, { 1571, 10, -4 }, { -3145, 10, -4 }, { -153, 10, -4 }, { 1994, 10, -4 }, { -2723, 10, -4 }, { -1458, 10, -4 }, { -34, 10, -4 }, { -607, 10, -4 }, { 2928, 10, -4 }, { 823, 10, -4 }, { 3278, 10, -4 }, { -538, 10, -3 }, { 404, 10, -3 }, { -4447, 10, -4 }, { -2973, 10, -4 }, { 1751, 10, -4 }, { 2883, 10, -4 }, { -4947, 10, -4 }, { 12884, 10, -4 }, { -8787, 10, -4 }, { 9092, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431AAE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 450859, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "10465860 250 17704069586464169168", "12236239 1 18261112980141968917", "13167823 11 18408319991195163594", "13288520 33 18409730651385690013", "13551218 46 18341331085400197518", "13690532 89 18408323302308980669", "13862211 1 18342737455609166959", "14251718 22 8286197249421817009", "15042514 8 18339926047353386583", "15196674 1 18339361984433151695", "17834072 33 18408325510433899900", "18186145 218 17385996325608716436", "187816 3 14851604379854265733", "200 152 18342454850354248928", "20279233 1 16343708750509394164", "20645477 56 9295286136156683197", "20645477 70 18334858308124182350", "20767249 213 10447925074891662530", "21267235 1 18408611352664376170", "2297311 6 18202293480886717252", "23218964 4 18409165498071828351", "23402539 116 18060695100833658189", "23559900 14 18339075007703828192", "3004659 81 18334018264345542062", "351380 3 18259981549040195666", "42 15 18410576192870149404", "4214541 1 18410855434474772852", "42788 4 18410855468718109377", "5104073 3 18272092759133648771", "5374978 207 18272367607208209104", "542803 24 13551187779790138318", "559249 180 18336260129124424466", "77779 3 18410575115208099308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29295, 10, -2 }, { 1353, 10, -2 }, { 145, 10, -2 }, { 64, 10, -2 }, { 95, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 43, 10, -1 }, { -162, 10, -2 }, { 56, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { 2, 10, -2 }, { -43, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 590659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 12, 23, 14, 5, 28, 20, 11, 3, 22, 15, 29, 13, 2, 7, 25, 18, 24, 8, 9, 17, 4, 6, 21, 27, 19, 10, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.29", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.71", "14 0.28", "15 0.57", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "3 -0.43", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "3", "1 2 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }