PC-Compounds ::= { { id { id cid 6857362 }, 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 { o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11 }, aid2 { 6, 18, 7, 21, 8, 22, 10, 11, 23, 7, 8, 12, 10, 13, 9, 14, 15, 16, 17, 11, 19, 20 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 10, bottom 6, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 9, bottom 6, below 14, parity counterclockwise, type tetrahedral } }, 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 { { 9036, 10, -4 }, { -1694, 10, -4 }, { 24897, 10, -4 }, { -17309, 10, -4 }, { -38811, 10, -4 }, { 9753, 10, -4 }, { -1958, 10, -4 }, { 23543, 10, -4 }, { 34988, 10, -4 }, { -15556, 10, -4 }, { -26888, 10, -4 }, { 905, 10, -3 }, { -1291, 10, -4 }, { 2456, 10, -3 }, { 34335, 10, -4 }, { 35116, 10, -4 }, { 44606, 10, -4 }, { 1, 10, -1 }, { -24326, 10, -4 }, { -2857, 10, -3 }, { -8199, 10, -4 }, { 19366, 10, -4 }, { -37428, 10, -4 } }, y { { -14716, 10, -4 }, { 16878, 10, -4 }, { 8698, 10, -4 }, { -10533, 10, -4 }, { -2457, 10, -4 }, { -3714, 10, -4 }, { 5898, 10, -4 }, { 2977, 10, -4 }, { -6881, 10, -4 }, { -943, 10, -4 }, { 4794, 10, -4 }, { -7769, 10, -4 }, { 9686, 10, -4 }, { 11077, 10, -4 }, { -1169, 10, -3 }, { -14616, 10, -4 }, { -1681, 10, -4 }, { -19774, 10, -4 }, { 4291, 10, -4 }, { 1519, 10, -3 }, { 23402, 10, -4 }, { 16684, 10, -4 }, { -11466, 10, -4 } }, z { { 611, 10, -3 }, { -938, 10, -3 }, { 11481, 10, -4 }, { -9168, 10, -4 }, { 4431, 10, -4 }, { -2978, 10, -4 }, { -386, 10, -4 }, { -1499, 10, -4 }, { -3622, 10, -4 }, { -1644, 10, -4 }, { 6654, 10, -4 }, { -13152, 10, -4 }, { 9882, 10, -4 }, { -8817, 10, -4 }, { -13429, 10, -4 }, { 4131, 10, -4 }, { -2939, 10, -4 }, { 4028, 10, -4 }, { 17271, 10, -4 }, { 3732, 10, -4 }, { -6272, 10, -4 }, { 11794, 10, -4 }, { 7822, 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 "0068A29200000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 124075, 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 { 45688, 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 { "10219947 1 18187372042407616301", "10857977 72 18186519912438128129", "11062470 55 7853567994025015386", "12932764 1 18339069424214337438", "14325111 11 17989486350645705834", "15775835 57 18343022194433727890", "16945 1 18113606906927764390", "20201158 50 17168150030994564123", "20281407 28 15791735230358376721", "20711983 171 16486975128198232829", "21293036 1 17095533902451115094", "23235685 24 17894634755393423650", "29004967 10 17894916217485212929", "3248919 1 16630238160523961516", "5084963 1 18410855443486434324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19703, 10, -2 }, { 541, 10, -2 }, { 122, 10, -2 }, { 91, 10, -2 }, { 1, 10, 0 }, { 7, 10, -2 }, { -3, 10, -2 }, { -61, 10, -2 }, { -81, 10, -2 }, { -18, 10, -2 }, { 1, 10, -1 }, { -5, 10, -2 }, { 11, 10, -2 }, { 5, 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 { 371964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1218, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 20, 40, 50, 29, 43, 53, 49, 7, 22, 47, 15, 19, 10, 4, 51, 55, 54, 32, 23, 3, 46, 48, 44, 1, 42, 34, 18, 30, 28, 9, 12, 36, 39, 5, 37, 38, 14, 17, 27, 41, 11, 24, 13, 31, 45, 35, 33, 2, 25, 26, 8, 16, 52, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.45", "11 0.34", "18 0.4", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "3 -0.68", "4 -0.57", "5 -0.68", "6 0.28", "7 0.34", "8 0.28" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 11, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }