PC-Compounds ::= { { id { id cid 4687 }, 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, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 10, 7, 11, 12, 9, 10, 13, 8, 10, 14, 8, 11, 8, 9, 15, 16, 17, 18, 19, 20, 21 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, 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 { { -879, 10, -4 }, { -30368, 10, -4 }, { 20875, 10, -4 }, { -16008, 10, -4 }, { -7809, 10, -4 }, { 16534, 10, -4 }, { 7277, 10, -4 }, { 4972, 10, -4 }, { -3023, 10, -4 }, { -18931, 10, -4 }, { 26, 10, -1 }, { 28615, 10, -4 }, { -27255, 10, -4 }, { -9013, 10, -4 }, { 36637, 10, -4 }, { 26156, 10, -4 }, { 39268, 10, -4 }, { 26091, 10, -4 }, { -36824, 10, -4 }, { -25859, 10, -4 }, { -27332, 10, -4 } }, y { { -23941, 10, -4 }, { 12726, 10, -4 }, { -3123, 10, -4 }, { -5969, 10, -4 }, { 1658, 10, -3 }, { 18789, 10, -4 }, { -1925, 10, -4 }, { 11559, 10, -4 }, { -11846, 10, -4 }, { 8088, 10, -4 }, { 9614, 10, -4 }, { -15302, 10, -4 }, { -1525, 10, -3 }, { 26655, 10, -4 }, { 1158, 10, -3 }, { -20937, 10, -4 }, { -1286, 10, -3 }, { -21032, 10, -4 }, { -1016, 10, -3 }, { -22522, 10, -4 }, { -20647, 10, -4 } }, z { { -195, 10, -4 }, { -19, 10, -3 }, { 8, 10, -4 }, { 136, 10, -4 }, { -8, 10, -4 }, { 4, 10, -3 }, { 13, 10, -4 }, { 3, 10, -3 }, { -22, 10, -4 }, { -27, 10, -4 }, { 35, 10, -4 }, { -27, 10, -4 }, { 206, 10, -4 }, { -64, 10, -4 }, { 39, 10, -4 }, { -9062, 10, -4 }, { 25, 10, -4 }, { 8929, 10, -4 }, { 1557, 10, -4 }, { 8267, 10, -4 }, { -9317, 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 "0000124F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 205134, 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 { 30561, 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 { "10967382 1 18266458711207904359", "12423570 1 11952333942665843443", "13380535 76 18266453390170751034", "14325111 11 18410573998105158657", "16945 1 18194402190954063400", "193761 8 18338797939347394438", "19973954 147 18410576218582002285", "20588541 1 18193561051721418231", "21040471 1 18338797926404645664", "21501502 16 18410857684926495908", "2334 1 18410574032448864901", "23463225 33 18263643961720639066", "23552423 10 18261394476783309694", "23559900 14 18342748404018641140", "241688 4 18408602543654842760", "2748010 2 18410574002362994957", "5084963 1 18202284727257960875", "528886 8 18339074900076067857", "63268167 104 18412549798988467200", "66348 1 18266458698317753722", "7364860 26 18342739663148367488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23587, 10, -2 }, { 417, 10, -2 }, { 226, 10, -2 }, { 57, 10, -2 }, { 38, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { 22, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 1, 10, -2 }, { 2, 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 { 510618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1306, 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 { "15", "1 -0.57", "10 0.69", "11 0.04", "12 0.26", "13 0.3", "14 0.37", "15 0.15", "2 -0.57", "3 0.05", "4 -0.42", "5 -0.49", "6 -0.57", "7 -0.24", "8 0.29", "9 0.71" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "3 3 6 11 cation", "5 3 6 7 8 11 rings", "6 4 5 7 8 9 10 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 3 } } }