PC-Compound ::= { id { id cid 6054 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 4, 19, 3, 4, 10, 11, 5, 6, 12, 13, 7, 14, 8, 15, 9, 16, 9, 17, 18 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25403, 10, -4 }, { 15906, 10, -4 }, { 189, 10, -3 }, { 25995, 10, -4 }, { -3119, 10, -4 }, { -621, 10, -3 }, { -16225, 10, -4 }, { -19317, 10, -4 }, { -24323, 10, -4 }, { 16576, 10, -4 }, { 18653, 10, -4 }, { 23758, 10, -4 }, { 36175, 10, -4 }, { 307, 10, -3 }, { -242, 10, -3 }, { -20126, 10, -4 }, { -25623, 10, -4 }, { -34528, 10, -4 }, { 27737, 10, -4 } }, y { { 9305, 10, -4 }, { -568, 10, -3 }, { -2714, 10, -4 }, { -4006, 10, -4 }, { 10257, 10, -4 }, { -12908, 10, -4 }, { 13035, 10, -4 }, { -1013, 10, -3 }, { 2841, 10, -4 }, { -15876, 10, -4 }, { 978, 10, -4 }, { -10805, 10, -4 }, { -6024, 10, -4 }, { 18297, 10, -4 }, { -2305, 10, -3 }, { 23133, 10, -4 }, { -18064, 10, -4 }, { 5003, 10, -4 }, { 15262, 10, -4 } }, z { { -7926, 10, -4 }, { 8439, 10, -4 }, { 429, 10, -3 }, { -2962, 10, -4 }, { 5414, 10, -4 }, { -716, 10, -4 }, { 1533, 10, -4 }, { -4598, 10, -4 }, { -3474, 10, -4 }, { 12429, 10, -4 }, { 16724, 10, -4 }, { -11245, 10, -4 }, { 511, 10, -4 }, { 931, 10, -3 }, { -1658, 10, -4 }, { 2409, 10, -4 }, { -8502, 10, -4 }, { -6497, 10, -4 }, { -602, 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 "000017A600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 185325, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "12716758 59 18201435835614556010", "12897270 3 18342460374003854134", "15310529 11 17530959159898107689", "15775835 57 18041286491077658780", "16714656 1 18343300357858752067", "16945 1 18272078392747598275", "20645464 45 17345732162460116930", "20653085 51 18115319885924957196", "21040471 1 18055341453704860345", "23552423 10 18264766567087164618", "2748010 2 17981586467375309279", "29004967 10 15051724296439367570", "369184 2 8718825366557397991", "5084963 1 18264762169082383946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 367, 10, -2 }, { 137, 10, -2 }, { 84, 10, -2 }, { 142, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { 21, 10, -2 }, { -86, 10, -2 }, { -43, 10, -2 }, { -3, 10, -2 }, { 26, 10, -2 }, { 3, 10, -2 }, { -34, 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 { 363454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.68", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 0.14", "3 -0.14", "4 0.28", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 acceptor", "1 1 donor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } }