PC-Compounds ::= { { id { id cid 2519 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, 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, 14, 14, 14 }, aid2 { 9, 10, 8, 10, 12, 7, 11, 13, 9, 10, 14, 8, 11, 8, 9, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, 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, 22, 23, 24 }, conformers { { x { { 47, 10, -2 }, { -31271, 10, -4 }, { -9686, 10, -4 }, { 22182, 10, -4 }, { -13477, 10, -4 }, { 14119, 10, -4 }, { 8579, 10, -4 }, { 3897, 10, -4 }, { 307, 10, -4 }, { -19061, 10, -4 }, { 25032, 10, -4 }, { -14276, 10, -4 }, { 31926, 10, -4 }, { -22969, 10, -4 }, { 35163, 10, -4 }, { -10451, 10, -4 }, { -25186, 10, -4 }, { -10447, 10, -4 }, { 41992, 10, -4 }, { 30468, 10, -4 }, { 30466, 10, -4 }, { -18087, 10, -4 }, { -29322, 10, -4 }, { -29346, 10, -4 } }, y { { 25688, 10, -4 }, { -4436, 10, -4 }, { -13125, 10, -4 }, { 1412, 10, -4 }, { 10797, 10, -4 }, { -19372, 10, -4 }, { 2592, 10, -4 }, { -10264, 10, -4 }, { 1422, 10, -3 }, { -2495, 10, -4 }, { -11998, 10, -4 }, { -2696, 10, -3 }, { 12061, 10, -4 }, { 21881, 10, -4 }, { -15787, 10, -4 }, { -31973, 10, -4 }, { -27596, 10, -4 }, { -31963, 10, -4 }, { 7801, 10, -4 }, { 18092, 10, -4 }, { 18083, 10, -4 }, { 31651, 10, -4 }, { 21027, 10, -4 }, { 21021, 10, -4 } }, z { { 6, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 8, 10, -4 }, { -8937, 10, -4 }, { 11, 10, -4 }, { 8957, 10, -4 }, { 2, 10, -4 }, { -8992, 10, -4 }, { 9004, 10, -4 }, { -3, 10, -4 }, { 8881, 10, -4 }, { -8849, 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 "000009D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22901, 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 { 25487, 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 18338799025773621285", "11132069 177 18339075025094499008", "12524768 44 18342463625094026902", "13140716 1 17978511158789908153", "16945 1 18338517550775811621", "193761 8 15816500986559935910", "20588541 1 18339082691204868851", "21501502 16 18338796715286957384", "22802520 49 18128840606503503494", "2334 1 18338516344016692929", "23402539 116 18270382932679789735", "23552423 10 18262240993325675966", "23559900 14 18199193898169584358", "241688 4 18266458702623303353", "2748010 2 18266180539182415717", "5084963 1 17698433339235542986", "528886 8 18267580380709240570", "53812653 166 18198902694142226312", "66348 1 18339079396917369615" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25645, 10, -2 }, { 401, 10, -2 }, { 283, 10, -2 }, { 58, 10, -2 }, { 71, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -48, 10, -2 }, { 0, 10, 0 }, { -81, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 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 { 55088, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1439, 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 0.3", "13 0.26", "14 0.3", "15 0.15", "2 -0.57", "3 -0.42", "4 0.05", "5 -0.42", "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 { "5", "1 1 acceptor", "1 2 acceptor", "3 4 6 11 cation", "5 4 6 7 8 11 rings", "6 3 5 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }