PC-Compounds ::= { { id { id cid 6262 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, n, c, c, c, c, c, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 9, 21, 9, 7, 17, 18, 8, 19, 20, 6, 7, 10, 11, 8, 12, 13, 9, 14, 15, 16 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 5, bottom 9, below 14, parity clockwise, 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 }, conformers { { x { { 16884, 10, -4 }, { 21485, 10, -4 }, { 12965, 10, -4 }, { -36082, 10, -4 }, { -3416, 10, -4 }, { -12979, 10, -4 }, { 11222, 10, -4 }, { -27133, 10, -4 }, { 17055, 10, -4 }, { -7035, 10, -4 }, { -3832, 10, -4 }, { -943, 10, -3 }, { -13168, 10, -4 }, { 17249, 10, -4 }, { -30897, 10, -4 }, { -27091, 10, -4 }, { 8153, 10, -4 }, { 22836, 10, -4 }, { -36426, 10, -4 }, { -45561, 10, -4 }, { 20654, 10, -4 } }, y { { -15615, 10, -4 }, { -6169, 10, -4 }, { 18348, 10, -4 }, { -4932, 10, -4 }, { 5599, 10, -4 }, { 1323, 10, -4 }, { 7429, 10, -4 }, { -799, 10, -4 }, { -5185, 10, -4 }, { 14975, 10, -4 }, { -1908, 10, -4 }, { -797, 10, -3 }, { 8981, 10, -4 }, { 9851, 10, -4 }, { 8452, 10, -4 }, { -8521, 10, -4 }, { 16194, 10, -4 }, { 19358, 10, -4 }, { 2311, 10, -4 }, { -5799, 10, -4 }, { -23755, 10, -4 } }, z { { 7827, 10, -4 }, { -12261, 10, -4 }, { -4347, 10, -4 }, { -7057, 10, -4 }, { 952, 10, -3 }, { -1704, 10, -4 }, { 5227, 10, -4 }, { 3687, 10, -4 }, { -891, 10, -4 }, { 13939, 10, -4 }, { 1752, 10, -3 }, { -6317, 10, -4 }, { -955, 10, -3 }, { 14059, 10, -4 }, { 819, 10, -3 }, { 11454, 10, -4 }, { -13066, 10, -4 }, { -6682, 10, -4 }, { -14219, 10, -4 }, { -3414, 10, -4 }, { 3857, 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 "0000187600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 371, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35579, 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 { "12897270 3 18040722488841145951", "12932741 1 17676211316227883945", "12932764 1 18333170566180617535", "14128692 85 18059584567660365368", "14390081 3 12973608841615520295", "20653091 64 18343303664830706464", "23552333 60 18202566202181833248", "23552423 10 18411703192573592897", "23552449 11 18201145603088674817", "29004967 10 18334576823924443680", "3248919 1 18338230570199725449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16352, 10, -2 }, { 432, 10, -2 }, { 132, 10, -2 }, { 1, 10, 0 }, { 426, 10, -2 }, { 21, 10, -2 }, { 2, 10, -2 }, { -126, 10, -2 }, { 97, 10, -2 }, { -89, 10, -2 }, { 1, 10, -2 }, { -23, 10, -2 }, { -9, 10, -2 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 299933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1026, 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 { 1, 4, 28, 35, 37, 27, 29, 38, 7, 30, 11, 8, 34, 26, 36, 32, 21, 19, 33, 16, 24, 12, 2, 31, 9, 13, 23, 17, 5, 3, 22, 15, 25, 6, 14, 10, 18, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "17 0.36", "18 0.36", "19 0.36", "2 -0.57", "20 0.36", "21 0.5", "3 -0.99", "4 -0.99", "7 0.33", "8 0.27", "9 0.66" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 9 anion" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }