PC-Compounds ::= { { id { id cid 11106189 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { p, o, o, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 6, 6, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 4, 8, 11, 12, 9, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, double, single, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 6, right 9, rtop 5, rbottom 10, 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, 20, 21 }, conformers { { x { { 8804, 10, -4 }, { 12636, 10, -4 }, { 18411, 10, -4 }, { 12381, 10, -4 }, { -20229, 10, -4 }, { -8831, 10, -4 }, { -9696, 10, -4 }, { -7564, 10, -4 }, { -1879, 10, -3 }, { -32272, 10, -4 }, { 1273, 10, -3 }, { 32422, 10, -4 }, { -31861, 10, -4 }, { -3901, 10, -3 }, { -37064, 10, -4 }, { 20477, 10, -4 }, { 14903, 10, -4 }, { 2976, 10, -4 }, { 34802, 10, -4 }, { 36063, 10, -4 }, { 37327, 10, -4 } }, y { { -4219, 10, -4 }, { -13422, 10, -4 }, { 8759, 10, -4 }, { -11312, 10, -4 }, { -18423, 10, -4 }, { 16129, 10, -4 }, { 26865, 10, -4 }, { 1609, 10, -4 }, { -5957, 10, -4 }, { 601, 10, -4 }, { -7914, 10, -4 }, { 7285, 10, -4 }, { 11414, 10, -4 }, { -1023, 10, -4 }, { -3533, 10, -4 }, { -264, 10, -4 }, { -15924, 10, -4 }, { -3633, 10, -4 }, { 5975, 10, -4 }, { -1301, 10, -4 }, { 16336, 10, -4 } }, z { { -446, 10, -3 }, { 8439, 10, -4 }, { -217, 10, -3 }, { -173, 10, -2 }, { -2797, 10, -4 }, { 401, 10, -4 }, { 1913, 10, -4 }, { -1638, 10, -4 }, { -1298, 10, -4 }, { 1147, 10, -4 }, { 21504, 10, -4 }, { -3739, 10, -4 }, { 2667, 10, -4 }, { -7374, 10, -4 }, { 10124, 10, -4 }, { 22379, 10, -4 }, { 28616, 10, -4 }, { 23931, 10, -4 }, { -14326, 10, -4 }, { 1958, 10, -4 }, { -76, 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 "00A9778D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 152193, 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 { 5074, 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 { "108231 29 17899989518596299906", "12524768 44 18343871008867863911", "12897270 3 18272661168095984844", "16945 1 18410863182764313716", "21040471 1 17475235695838419333", "21922407 69 18187355485393041106", "23552333 60 17821720607311009051", "4369600 1 18264485255387367323", "5084963 1 17700977635054419135", "528886 8 18130511928137761727", "68250623 7 18265056843068750934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21736, 10, -2 }, { 403, 10, -2 }, { 194, 10, -2 }, { 131, 10, -2 }, { 29, 10, -2 }, { 104, 10, -2 }, { -43, 10, -2 }, { 18, 10, -2 }, { 28, 10, -2 }, { 51, 10, -2 }, { -22, 10, -2 }, { -87, 10, -2 }, { -65, 10, -2 }, { -45, 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 { 398675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1384, 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 "2012.02.08" }, value ivec { 1, 10, 16, 2, 7, 9, 8, 6, 17, 5, 18, 4, 13, 15, 3, 14, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1.39", "10 0.14", "11 0.28", "12 0.28", "2 -0.55", "3 -0.55", "4 -0.7", "5 -0.85", "6 1.36", "7 -0.49", "8 -0.02", "9 -0.29" } }, { 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 { 3, 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 { "1", "1 4 acceptor" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }