PC-Compounds ::= { { id { id cid 1493 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13 }, aid2 { 11, 17, 6, 6, 7, 7, 8, 9, 10, 11, 10, 12, 14, 13, 13, 15, 16 }, order { single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { -24316, 10, -4 }, { -19409, 10, -4 }, { -32877, 10, -4 }, { 36796, 10, -4 }, { 2827, 10, -3 }, { -21358, 10, -4 }, { 26931, 10, -4 }, { -10128, 10, -4 }, { 13845, 10, -4 }, { 2723, 10, -4 }, { -11858, 10, -4 }, { 12116, 10, -4 }, { -736, 10, -4 }, { 4102, 10, -4 }, { 20546, 10, -4 }, { -1935, 10, -4 }, { -23495, 10, -4 } }, y { { -17531, 10, -4 }, { 22955, 10, -4 }, { 5621, 10, -4 }, { -3388, 10, -4 }, { 16841, 10, -4 }, { 10571, 10, -4 }, { 4366, 10, -4 }, { 1845, 10, -4 }, { -115, 10, -3 }, { 7269, 10, -4 }, { -11995, 10, -4 }, { -14991, 10, -4 }, { -20413, 10, -4 }, { 18057, 10, -4 }, { -21854, 10, -4 }, { -31215, 10, -4 }, { -27222, 10, -4 } }, z { { 12, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { 2, 10, -3 }, { -4, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { -11, 10, -4 }, { -12, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -4, 10, -4 }, { -1, 10, -3 }, { -2, 10, -4 }, { 3, 10, -4 }, { 14, 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 "000005D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 429704, 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 { 4076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18413106186574829328", "11206711 2 18339640152269214071", "12932764 1 17385994066672118636", "13380535 21 18340219491717811095", "13380535 76 18411134697532815567", "14325111 11 18410574015574983296", "14897335 6 18338791230508368303", "15775835 57 18334018280813150596", "16945 1 18338797801729222823", "193761 8 18266741285818088263", "19973954 147 18338518646367193900", "20510252 161 18270402818473017032", "20871998 184 18200037385768242927", "21040471 1 18338516330989372743", "21501502 16 18410288077805843010", "21524375 3 18410571743178542114", "23402539 116 18342163497211253183", "23402655 69 18269822139675449661", "23463225 33 18334572413288533482", "23552423 10 18334013904199583246", "23559900 14 18272655628716924334", "241688 4 16395218314549231579", "2748010 2 18339363075228159966", "5084963 1 18130229366782381418", "528886 8 18411131416172260466", "53812653 166 18343578538521642016", "6333449 129 18412261761433499391", "7364860 26 18125440813181333654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22823, 10, -2 }, { 461, 10, -2 }, { 215, 10, -2 }, { 56, 10, -2 }, { 159, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { 0, 10, 0 }, { -73, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 485856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1276, 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 } } } } }, 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 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.45", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 0.13", "9 0.13" } }, { 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 { 2, 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 { "8", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 6 } } }