PC-Compounds ::= { { id { id cid 7002 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 4, 5, 7, 6, 9, 10, 12, 8, 13, 8, 14, 11, 15, 16, 17, 18, 19, 11, 20, 21 }, order { single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, 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, 18, 19, 20, 21 }, conformers { { x { { 73, 10, -4 }, { 348, 10, -3 }, { -1347, 10, -3 }, { 1031, 10, -3 }, { -6757, 10, -4 }, { -23511, 10, -4 }, { 17023, 10, -4 }, { -20161, 10, -4 }, { -17765, 10, -4 }, { 23713, 10, -4 }, { 27063, 10, -4 }, { 8177, 10, -4 }, { -4371, 10, -4 }, { -34013, 10, -4 }, { 19875, 10, -4 }, { -2798, 10, -3 }, { -28676, 10, -4 }, { -14084, 10, -4 }, { -14082, 10, -4 }, { 31538, 10, -4 }, { 375, 10, -2 } }, y { { -4601, 10, -4 }, { 9135, 10, -4 }, { -8318, 10, -4 }, { -14216, 10, -4 }, { 18749, 10, -4 }, { 1368, 10, -4 }, { 12853, 10, -4 }, { 14876, 10, -4 }, { -22668, 10, -4 }, { -10344, 10, -4 }, { 3165, 10, -4 }, { -24874, 10, -4 }, { 29365, 10, -4 }, { -1431, 10, -4 }, { 23353, 10, -4 }, { 22415, 10, -4 }, { -2368, 10, -3 }, { -27786, 10, -4 }, { -27789, 10, -4 }, { -17877, 10, -4 }, { 6172, 10, -4 } }, z { { 2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -8956, 10, -4 }, { 895, 10, -3 }, { -2, 10, -4 }, { -4, 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 "00001B5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 336063, 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 { 10175, 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 { "11206711 2 18337392771865989756", "12423570 1 8332487595273688883", "12524768 44 18340772541755648103", "12897270 3 18411136982523618622", "13380535 76 18340481162568567551", "16945 1 18410573959471428580", "193761 8 18194401319286932741", "19973954 147 18410576205834191996", "20871998 184 18201441414793066927", "21040471 1 18338517409152797056", "21501502 16 18411138060412684270", "2334 1 18122625217141548226", "23552423 10 18260831548304711900", "23559900 14 18271250401275152606", "241688 4 18266176317240119977", "2748010 2 18195243540634818556", "369184 2 18410290281092066624", "5084963 1 17986383387119313345", "528886 8 18411414024962191546", "66348 1 18411417353530216822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22637, 10, -2 }, { 353, 10, -2 }, { 22, 10, -1 }, { 62, 10, -2 }, { 88, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 0, 10, 0 }, { -81, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 49568, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1152, 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 "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 { "16", "10 -0.15", "11 -0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "20 0.15", "21 0.15", "3 -0.14", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.14" } }, { 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 { 0, 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 { "2", "6 1 2 3 5 6 8 rings", "6 1 2 4 7 10 11 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 1 } } }