PC-Compounds ::= { { id { id cid 7041 }, 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, 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, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 4, 10, 5, 11, 6, 21, 6, 7, 6, 8, 9, 12, 9, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, 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, 20, 21 }, conformers { { x { { -23947, 10, -4 }, { 23948, 10, -4 }, { 8, 10, -4 }, { -12079, 10, -4 }, { 12082, 10, -4 }, { 4, 10, -4 }, { -12085, 10, -4 }, { 12075, 10, -4 }, { -9, 10, -4 }, { -35831, 10, -4 }, { 35833, 10, -4 }, { -21069, 10, -4 }, { 21057, 10, -4 }, { -13, 10, -4 }, { -36674, 10, -4 }, { -36673, 10, -4 }, { -443, 10, -2 }, { 36675, 10, -4 }, { 36674, 10, -4 }, { 44303, 10, -4 }, { -9225, 10, -4 } }, y { { 7626, 10, -4 }, { 7619, 10, -4 }, { 2154, 10, -3 }, { 935, 10, -4 }, { 926, 10, -4 }, { 7905, 10, -4 }, { -13014, 10, -4 }, { -13024, 10, -4 }, { -19992, 10, -4 }, { -259, 10, -4 }, { -263, 10, -4 }, { -19088, 10, -4 }, { -19102, 10, -4 }, { -30856, 10, -4 }, { -6299, 10, -4 }, { -6289, 10, -4 }, { 6682, 10, -4 }, { -6299, 10, -4 }, { -6299, 10, -4 }, { 6679, 10, -4 }, { 24611, 10, -4 } }, z { { 7, 10, -4 }, { 1, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 91, 10, -2 }, { -9104, 10, -4 }, { 4, 10, -4 }, { -9099, 10, -4 }, { 9103, 10, -4 }, { 3, 10, -4 }, { -11, 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 "00001B8100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 45245, 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 { 20297, 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 18408606959039341937", "12032990 46 18410583885051419203", "12423570 1 11152638180660137403", "13380535 76 18410855464423707235", "14325111 11 18410856555355384769", "14993402 34 18409728486537550133", "161256 15 18124885559724508126", "16945 1 18410573989446450919", "193761 8 17762056536479376576", "20588541 1 18410859858185397814", "20645476 183 17750252450722788438", "21040471 1 18410574015269151622", "23235685 24 18410849966864996711", "23402539 116 18272641346742747054", "23402655 69 18195792004666273613", "23463225 33 18334855000566789282", "23552423 10 18047475517402446391", "23559900 14 18343025532483355060", "2748010 2 18122906696460776964", "528862 383 18115298977961155730", "528886 8 18411414020635692690", "53812653 166 18342735251615412178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 451, 10, -2 }, { 178, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 0, 10, 0 }, { -57, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 431761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1209, 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 { 6, 3, 2, 5, 4, 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 { "15", "1 -0.36", "10 0.28", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "2 -0.36", "21 0.45", "3 -0.53", "4 0.08", "5 0.08", "6 0.08", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 2 } } }