PC-Compounds ::= { { id { id cid 5280404 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 17, 11, 12, 18, 13, 19, 12, 13, 8, 9, 11, 10, 14, 12, 15, 13, 16 }, order { single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 9, rtop 12, rbottom 15, parity same, type planar }, planar { left 8, ltop 7, lbottom 14, right 10, rtop 13, rbottom 16, parity same, type planar } }, 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 }, conformers { { x { { 9595, 10, -4 }, { 1231, 10, -3 }, { -38982, 10, -4 }, { 27015, 10, -4 }, { -29704, 10, -4 }, { 28662, 10, -4 }, { -4051, 10, -4 }, { -815, 10, -4 }, { -16827, 10, -4 }, { 1157, 10, -3 }, { 6819, 10, -4 }, { -28812, 10, -4 }, { 2322, 10, -3 }, { -8759, 10, -4 }, { -18891, 10, -4 }, { 134, 10, -2 }, { 16766, 10, -4 }, { -47215, 10, -4 }, { 34752, 10, -4 } }, y { { 17703, 10, -4 }, { 15382, 10, -4 }, { 5363, 10, -4 }, { -7087, 10, -4 }, { -13888, 10, -4 }, { -1391, 10, -4 }, { 249, 10, -3 }, { -11487, 10, -4 }, { 6571, 10, -4 }, { -16486, 10, -4 }, { 12414, 10, -4 }, { -2087, 10, -4 }, { -7498, 10, -4 }, { -18712, 10, -4 }, { 17143, 10, -4 }, { -26961, 10, -4 }, { 2438, 10, -3 }, { 124, 10, -4 }, { -1214, 10, -4 } }, z { { 10131, 10, -4 }, { -12488, 10, -4 }, { 4377, 10, -4 }, { -11145, 10, -4 }, { -3484, 10, -4 }, { 10884, 10, -4 }, { -688, 10, -4 }, { 1854, 10, -4 }, { -1768, 10, -4 }, { 3085, 10, -4 }, { -2006, 10, -4 }, { -591, 10, -4 }, { 184, 10, -3 }, { 3228, 10, -4 }, { -3345, 10, -4 }, { 5141, 10, -4 }, { 9676, 10, -4 }, { 5384, 10, -4 }, { -12526, 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 "0050929400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485841, 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 { 45863, 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 { "10857977 72 18338220588194608554", "12932764 1 17822005415588607599", "13380536 305 18187376462108325116", "14128692 85 18411704283220882055", "15775835 57 18341337794096396045", "16945 1 18261393325605538831", "20201158 50 18261108548057693843", "20653091 64 18334576875348006512", "21501502 16 18189339150625510979", "23552423 10 18261673774427911663", "2748010 2 18046349900942463219", "5084963 1 18261387884108782573", "528862 383 18041839635647051820", "7364860 26 18129100189609938872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23232, 10, -2 }, { 487, 10, -2 }, { 168, 10, -2 }, { 93, 10, -2 }, { 343, 10, -2 }, { 15, 10, -2 }, { 5, 10, -2 }, { -87, 10, -2 }, { -24, 10, -2 }, { -41, 10, -2 }, { 1, 10, -2 }, { -53, 10, -2 }, { 2, 10, -1 }, { -15, 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 { 474693, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1323, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, 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", "1 -0.65", "10 -0.14", "11 0.71", "12 0.71", "13 0.71", "14 0.15", "15 0.15", "16 0.15", "17 0.5", "18 0.5", "19 0.5", "2 -0.57", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.57", "7 0.01", "8 -0.15", "9 -0.14" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 1 2 11 anion", "3 3 5 12 anion", "3 4 6 13 anion" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }