PC-Compounds ::= { { id { id cid 65154 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9 }, aid2 { 10, 11, 8, 10, 13, 9, 10, 14, 8, 12, 15, 11, 12, 12, 16, 17, 9, 11 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 36916, 10, -4 }, { -7342, 10, -4 }, { 15301, 10, -4 }, { 16642, 10, -4 }, { -9654, 10, -4 }, { -20656, 10, -4 }, { -32697, 10, -4 }, { 2593, 10, -4 }, { 3577, 10, -4 }, { 24729, 10, -4 }, { -8443, 10, -4 }, { -20967, 10, -4 }, { 17454, 10, -4 }, { 19883, 10, -4 }, { -10111, 10, -4 }, { -41682, 10, -4 }, { -32738, 10, -4 } }, y { { 3365, 10, -4 }, { -2596, 10, -3 }, { 1337, 10, -3 }, { -9094, 10, -4 }, { 14103, 10, -4 }, { -7027, 10, -4 }, { 1323, 10, -3 }, { 8168, 10, -4 }, { -5182, 10, -4 }, { 2641, 10, -4 }, { -13742, 10, -4 }, { 6127, 10, -4 }, { 23264, 10, -4 }, { -18684, 10, -4 }, { 24222, 10, -4 }, { 8527, 10, -4 }, { 23371, 10, -4 } }, z { { 6, 10, -4 }, { 7, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 1, 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 "0000FE8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 469104, 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 { 45977, 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 { "13380535 76 18413105043839254558", "14325111 11 18410856533901842177", "15775835 57 18333733485478651481", "16945 1 18338517555134088934", "193761 8 17906172107029173189", "20645476 183 17895778251908190694", "20871998 184 18128542750110199071", "21040471 1 18410856572551097697", "23235685 24 18412257303162669453", "23402539 116 18270951453559066031", "23402655 69 18196918999737159037", "23552423 10 17972033905905165388", "23559900 14 18343587348549546948", "241688 4 16393523962946436443", "2748010 2 18338241440276654807", "528886 8 18410849932668925233", "53812653 166 18342172254480894456", "6333449 129 18412542145356596036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21031, 10, -2 }, { 423, 10, -2 }, { 187, 10, -2 }, { 56, 10, -2 }, { 14, 10, -1 }, { 95, 10, -2 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -83, 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 "2012.11.26" }, value fval { 462151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1111, 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 { "17", "1 -0.57", "10 0.69", "11 0.77", "12 0.55", "13 0.37", "14 0.37", "15 0.4", "16 0.4", "17 0.4", "2 -0.57", "3 -0.54", "4 -0.54", "5 -0.55", "6 -0.66", "7 -0.85", "8 0.21", "9 0.12" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "5 3 4 8 9 10 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 12, 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 24 } } }