PC-Compounds ::= { { id { id cid 57167077 }, 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 }, element { s, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 6, 7, 18, 18, 18, 18, 12, 10, 12, 14, 12, 15, 16, 11, 19, 20, 13, 21, 22, 17, 23, 24, 15, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -18269, 10, -4 }, { -30074, 10, -4 }, { -19996, 10, -4 }, { -38816, 10, -4 }, { -4845, 10, -4 }, { -15563, 10, -4 }, { -25014, 10, -4 }, { 16641, 10, -4 }, { 12179, 10, -4 }, { 15361, 10, -4 }, { 23604, 10, -4 }, { 7445, 10, -4 }, { 1937, 10, -3 }, { 27427, 10, -4 }, { 24601, 10, -4 }, { 5266, 10, -4 }, { 27793, 10, -4 }, { -27109, 10, -4 }, { 18737, 10, -4 }, { 4803, 10, -4 }, { 22384, 10, -4 }, { 34231, 10, -4 }, { 8804, 10, -4 }, { 2045, 10, -3 }, { 35689, 10, -4 }, { 29759, 10, -4 }, { -128, 10, -4 }, { -1795, 10, -4 }, { 12424, 10, -4 }, { 38376, 10, -4 }, { 26807, 10, -4 }, { 24573, 10, -4 } }, y { { -6168, 10, -4 }, { 7261, 10, -4 }, { 19418, 10, -4 }, { 9479, 10, -4 }, { -3232, 10, -4 }, { -4438, 10, -4 }, { -17879, 10, -4 }, { -3738, 10, -4 }, { -20596, 10, -4 }, { 9384, 10, -4 }, { 20409, 10, -4 }, { -8932, 10, -4 }, { 22446, 10, -4 }, { -12219, 10, -4 }, { -22894, 10, -4 }, { -29451, 10, -4 }, { 3311, 10, -3 }, { 804, 10, -3 }, { 7758, 10, -4 }, { 12202, 10, -4 }, { 29738, 10, -4 }, { 17737, 10, -4 }, { 25332, 10, -4 }, { 13151, 10, -4 }, { -9416, 10, -4 }, { -31923, 10, -4 }, { -2355, 10, -3 }, { -35579, 10, -4 }, { -35927, 10, -4 }, { 30313, 10, -4 }, { 42741, 10, -4 }, { 34427, 10, -4 } }, z { { -4116, 10, -4 }, { 14632, 10, -4 }, { -438, 10, -4 }, { -5233, 10, -4 }, { 4477, 10, -4 }, { -18246, 10, -4 }, { 111, 10, -3 }, { -6966, 10, -4 }, { 5739, 10, -4 }, { -14272, 10, -4 }, { -759, 10, -3 }, { 1232, 10, -4 }, { 6956, 10, -4 }, { -7713, 10, -4 }, { 333, 10, -4 }, { 14888, 10, -4 }, { 13772, 10, -4 }, { 1434, 10, -4 }, { -24568, 10, -4 }, { -14611, 10, -4 }, { -1321, 10, -3 }, { -7959, 10, -4 }, { 7393, 10, -4 }, { 12643, 10, -4 }, { -13955, 10, -4 }, { 2983, 10, -4 }, { 22346, 10, -4 }, { 9224, 10, -4 }, { 20028, 10, -4 }, { 13828, 10, -4 }, { 8662, 10, -4 }, { 2415, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03684CE500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91822, 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 { 25387, 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 { "104564 63 17329714223784781654", "13132413 78 18194403290919489004", "14178342 30 18262797513871486261", "15490181 8 18046067322390948030", "15852999 172 17827334872744117790", "16945 1 18188494545027210335", "17357990 137 17630348349465306273", "18410436 195 18194680359190941662", "18981168 100 18260537927260962021", "20559304 39 18264774255210032055", "20671657 1 18342740701902894097", "21524375 3 18197218272567259204", "23419403 2 14645201742306705614", "2748010 2 18188220912671331607", "2803657 2 17912664409616737656", "305870 269 18338227288623340316", "474 4 18269825557825968728", "495365 180 18115014230683290309", "568465 68 17679047931415265754", "57003041 12 18197228155170891633", "7364860 26 18341892974401030068", "74978 22 18411699842425430911", "7832392 63 18270401568600577806", "81228 2 17322969196737588930", "84936 182 18341897419782300512", "9981440 41 17696739331620879376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32489, 10, -2 }, { 517, 10, -2 }, { 357, 10, -2 }, { 138, 10, -2 }, { 282, 10, -2 }, { 27, 10, -2 }, { -1, 10, -2 }, { -314, 10, -2 }, { 14, 10, -2 }, { -271, 10, -2 }, { 163, 10, -2 }, { -25, 10, -2 }, { -13, 10, -2 }, { 63, 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 { 643269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 16, 15, 32, 12, 34, 23, 36, 35, 20, 33, 29, 27, 22, 37, 31, 28, 9, 38, 2, 25, 19, 39, 11, 41, 21, 18, 17, 26, 5, 24, 30, 40, 10, 6, 7, 8, 14, 13, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.38", "10 0.51", "12 0.9", "14 0.2", "15 0.2", "16 0.51", "18 1.13", "2 -0.34", "25 0.15", "26 0.15", "3 -0.34", "4 -0.34", "5 -0.28", "6 -0.65", "7 -0.65", "8 -0.76", "9 -0.76" } }, { 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 { 6, 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 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 8 9 12 cation", "5 8 9 12 14 15 rings" } } }, count { heavy-atom 18, 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 } } }