PC-Compounds ::= { { id { id cid 9149 }, 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 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 2, 3, 5, 4, 8, 6, 9, 7, 14, 15, 10, 11, 7, 16, 17, 12, 18, 13, 19, 12, 20, 13, 21, 22, 23 }, order { single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 23 }, conformers { { x { { 113, 10, -4 }, { -3169, 10, -4 }, { -9942, 10, -4 }, { -1762, 10, -3 }, { 13725, 10, -4 }, { -2409, 10, -3 }, { -27554, 10, -4 }, { 6991, 10, -4 }, { -6451, 10, -4 }, { 23713, 10, -4 }, { 16972, 10, -4 }, { 20359, 10, -4 }, { 6953, 10, -4 }, { -19401, 10, -4 }, { -19404, 10, -4 }, { -31672, 10, -4 }, { -38092, 10, -4 }, { 4508, 10, -4 }, { -14105, 10, -4 }, { 34232, 10, -4 }, { 27367, 10, -4 }, { 28193, 10, -4 }, { 9612, 10, -4 } }, y { { -28, 10, -4 }, { -13759, 10, -4 }, { 9878, 10, -4 }, { -18231, 10, -4 }, { 3869, 10, -4 }, { 5977, 10, -4 }, { -6965, 10, -4 }, { -23402, 10, -4 }, { 23434, 10, -4 }, { -599, 10, -3 }, { 17521, 10, -4 }, { -19523, 10, -4 }, { 27218, 10, -4 }, { -24406, 10, -4 }, { -24416, 10, -4 }, { 13731, 10, -4 }, { -9607, 10, -4 }, { -33985, 10, -4 }, { 31159, 10, -4 }, { -3205, 10, -4 }, { 20735, 10, -4 }, { -27048, 10, -4 }, { 37751, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -8889, 10, -4 }, { 8873, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -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 "000023BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 350453, 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 { 15296, 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 { "10967382 1 18338517542206989031", "12423570 1 12468621859465421361", "12524768 44 18409165549600951315", "13140716 1 18410855507378083786", "13380535 76 17690837182645106602", "16945 1 18338517430522047559", "193761 8 18338516339642831717", "22802520 49 17194046591961477638", "2334 1 18194401323296758118", "23552423 10 18337391668233545543", "23559900 14 16398590525909256342", "241688 4 18194683670157111472", "2748010 2 18266177408003505388", "2897 32 17977948208810080237", "528886 8 17042603687130035417", "54173680 148 17689156712234947395", "66348 1 18411139121259063371", "7364860 26 18270402818351638824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26753, 10, -2 }, { 319, 10, -2 }, { 314, 10, -2 }, { 62, 10, -2 }, { 9, 10, -1 }, { 78, 10, -2 }, { 0, 10, 0 }, { -86, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 604043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1294, 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 } } } } }, 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", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.14", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 0.03", "4 0.28", "6 -0.18", "7 -0.29", "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 { 2, 10, -1 } }, { 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", "6 1 2 3 4 6 7 rings", "6 1 2 5 8 10 12 rings", "6 1 3 5 9 11 13 rings" } } }, count { heavy-atom 13, 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 1 } } }