PC-Compounds ::= { { id { id cid 62101305 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 12, 20, 7, 5, 6, 7, 9, 34, 35, 9, 10, 11, 21, 22, 8, 12, 14, 13, 15, 23, 24, 25, 26, 17, 16, 27, 18, 28, 16, 29, 30, 19, 31, 19, 32, 33, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -18372, 10, -4 }, { -6906, 10, -4 }, { 10814, 10, -4 }, { 20514, 10, -4 }, { 14604, 10, -4 }, { 20874, 10, -4 }, { -2568, 10, -4 }, { -12197, 10, -4 }, { 19303, 10, -4 }, { 13488, 10, -4 }, { 21338, 10, -4 }, { -19776, 10, -4 }, { 22886, 10, -4 }, { -13801, 10, -4 }, { 1707, 10, -3 }, { 21769, 10, -4 }, { -28958, 10, -4 }, { -22985, 10, -4 }, { -30563, 10, -4 }, { -26533, 10, -4 }, { 1831, 10, -3 }, { 30663, 10, -4 }, { 9842, 10, -4 }, { 28509, 10, -4 }, { 11533, 10, -4 }, { 24403, 10, -4 }, { 2656, 10, -3 }, { -8041, 10, -4 }, { 16196, 10, -4 }, { 24556, 10, -4 }, { -35188, 10, -4 }, { -24248, 10, -4 }, { -37712, 10, -4 }, { 23908, 10, -4 }, { 1801, 10, -3 }, { -24102, 10, -4 }, { -37182, 10, -4 }, { -24217, 10, -4 } }, y { { -10856, 10, -4 }, { -25121, 10, -4 }, { -12375, 10, -4 }, { 8852, 10, -4 }, { 51, 10, -3 }, { -23053, 10, -4 }, { -14567, 10, -4 }, { -3718, 10, -4 }, { 10736, 10, -4 }, { 2587, 10, -4 }, { -31608, 10, -4 }, { -221, 10, -3 }, { 2304, 10, -3 }, { 5223, 10, -4 }, { 14892, 10, -4 }, { 25118, 10, -4 }, { 8239, 10, -4 }, { 15672, 10, -4 }, { 17181, 10, -4 }, { -854, 10, -3 }, { -29322, 10, -4 }, { -18537, 10, -4 }, { -5288, 10, -4 }, { -39778, 10, -4 }, { -35969, 10, -4 }, { -2576, 10, -3 }, { 31096, 10, -4 }, { 4107, 10, -4 }, { 1651, 10, -3 }, { 34699, 10, -4 }, { 10046, 10, -4 }, { 22622, 10, -4 }, { 2532, 10, -3 }, { 16362, 10, -4 }, { -41, 10, -4 }, { -16331, 10, -4 }, { -9599, 10, -4 }, { 1063, 10, -4 } }, z { { 14899, 10, -4 }, { -13256, 10, -4 }, { -4228, 10, -4 }, { -20927, 10, -4 }, { 1264, 10, -4 }, { -5381, 10, -4 }, { -8441, 10, -4 }, { -7155, 10, -4 }, { -6976, 10, -4 }, { 15012, 10, -4 }, { 711, 10, -3 }, { 4457, 10, -4 }, { -1468, 10, -4 }, { -1774, 10, -3 }, { 20521, 10, -4 }, { 1228, 10, -3 }, { 5484, 10, -4 }, { -16714, 10, -4 }, { -5102, 10, -4 }, { 26361, 10, -4 }, { -13992, 10, -4 }, { -7333, 10, -4 }, { 21553, 10, -4 }, { 5851, 10, -4 }, { 9287, 10, -4 }, { 15837, 10, -4 }, { -7774, 10, -4 }, { -26888, 10, -4 }, { 31224, 10, -4 }, { 16569, 10, -4 }, { 14174, 10, -4 }, { -24964, 10, -4 }, { -4315, 10, -4 }, { -26786, 10, -4 }, { -25041, 10, -4 }, { 33662, 10, -4 }, { 24026, 10, -4 }, { 31093, 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 "03B3973900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 989104, 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 { 30446, 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 { "10165383 225 17981077350072808952", "11244481 83 17968383342417090410", "11578080 2 14427503963434844702", "11640471 11 17274524486599674665", "12507560 18 17394173127344019795", "12808571 1 16270833128478822563", "128993 33 18128268963114431089", "13132413 78 17915733176992924528", "13134695 92 17981026536393507116", "13299463 15 13038053536974712564", "14181834 199 17914871202562540558", "14386348 128 18127428931914665841", "14614273 12 17982998239888700895", "14713325 29 17824291283125362644", "15490181 7 18270123542466983142", "16945 1 17558863717033943076", "17357990 137 16773528659155193217", "17876694 64 16699750260805951259", "17980427 23 15408321141532780811", "18219364 16 18272376424586183113", "18981168 100 18271525406817883053", "19765921 60 17130116905945904897", "20510252 161 17478021209736735708", "20511035 2 18334572395702365847", "20600515 1 17467649099887681302", "21524375 3 18057042621589481350", "23175994 123 17906455428683617782", "23419403 2 18191042135180779562", "23559900 14 17894639119407322079", "238 59 18271798000203035805", "350125 39 18270109235941677550", "3797600 57 16374398477835606484", "430814 3 17344656908812695547", "568465 68 18122634850853965639", "5845 1 13480504592609191740", "81228 2 17260188216741949694", "9981440 41 18051658278572779241", "9999458 23 17696795324771660345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 45, 10, -1 }, { 307, 10, -2 }, { 22, 10, -1 }, { 188, 10, -2 }, { 105, 10, -2 }, { 74, 10, -2 }, { -124, 10, -2 }, { 63, 10, -2 }, { -241, 10, -2 }, { 8, 10, -2 }, { 69, 10, -2 }, { -14, 10, -2 }, { 107, 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 { 828441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 22, 20, 12, 28, 21, 35, 32, 36, 15, 29, 18, 14, 23, 19, 2, 17, 33, 16, 13, 34, 4, 9, 3, 31, 10, 25, 27, 26, 11, 7, 8, 5, 24, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.9", "5 0.12", "6 0.3", "7 0.54", "8 0.09", "9 0.1" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 5 9 10 13 15 16 rings", "6 8 12 14 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }