PC-Compounds ::= { { id { id cid 5521 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { p, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10 }, aid2 { 2, 3, 6, 10, 22, 7, 8, 18, 6, 7, 11, 12, 9, 13, 14, 9, 15, 16, 17, 19, 20, 21 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 17393, 10, -4 }, { 21502, 10, -4 }, { 25327, 10, -4 }, { -28311, 10, -4 }, { -6929, 10, -4 }, { -41, 10, -4 }, { -21612, 10, -4 }, { -22138, 10, -4 }, { -7129, 10, -4 }, { 21938, 10, -4 }, { -6291, 10, -4 }, { -1772, 10, -4 }, { -26678, 10, -4 }, { -22359, 10, -4 }, { -25396, 10, -4 }, { -25787, 10, -4 }, { -2012, 10, -4 }, { -38166, 10, -4 }, { 16912, 10, -4 }, { 32737, 10, -4 }, { 19235, 10, -4 }, { 3087, 10, -3 } }, y { { 105, 10, -3 }, { -1354, 10, -3 }, { 12067, 10, -4 }, { -221, 10, -4 }, { -12355, 10, -4 }, { 978, 10, -4 }, { -11762, 10, -4 }, { 12335, 10, -4 }, { 12277, 10, -4 }, { -829, 10, -4 }, { -15863, 10, -4 }, { -19706, 10, -4 }, { -20946, 10, -4 }, { -11311, 10, -4 }, { 14707, 10, -4 }, { 20357, 10, -4 }, { 21801, 10, -4 }, { -229, 10, -4 }, { -9435, 10, -4 }, { -2325, 10, -4 }, { 8136, 10, -4 }, { -16398, 10, -4 } }, z { { -1135, 10, -4 }, { -6948, 10, -4 }, { -7589, 10, -4 }, { -3183, 10, -4 }, { -1559, 10, -4 }, { -599, 10, -4 }, { 2797, 10, -4 }, { 1225, 10, -4 }, { 854, 10, -4 }, { 16138, 10, -4 }, { -11934, 10, -4 }, { 4721, 10, -4 }, { -367, 10, -4 }, { 13738, 10, -4 }, { 11423, 10, -4 }, { -5279, 10, -4 }, { 1854, 10, -4 }, { -574, 10, -4 }, { 20645, 10, -4 }, { 17027, 10, -4 }, { 2179, 10, -3 }, { -6391, 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 "0000159100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -49367, 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 { 15223, 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 { "10857977 72 18270674376438734825", "12716758 59 18270115708636318299", "12897270 3 18339934821485717140", "12932741 1 17131834304205702928", "12932764 1 17275386520948279119", "14325111 11 18411141307645538349", "15775835 57 17530683195179931964", "16945 1 18201152269115210273", "19973954 147 18411707560175563740", "20645464 45 17561070445328812546", "21040471 1 18340767031439103825", "23552423 10 18334861584403624319", "2748010 2 18341335500546845991", "29004967 10 16056880208432671702", "3248919 1 18410568483430259293", "369184 2 17095517405233785113", "5084963 1 18199470969554290592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 411, 10, -2 }, { 149, 10, -2 }, { 98, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 32, 10, -2 }, { -13, 10, -2 }, { 5, 10, -2 }, { 3, 10, -1 }, { -15, 10, -2 }, { -76, 10, -2 }, { 3, 10, -2 }, { -5, 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 { 362249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1208, 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, 2, 3, 4, 5 } } } } }, 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 1.12", "17 0.15", "18 0.36", "2 -0.77", "22 0.5", "3 -0.7", "4 -0.9", "5 0.14", "6 -0.29", "7 0.27", "8 0.41", "9 -0.29" } }, { 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 { 18, 10, -1 } }, { 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 { "3", "1 4 cation", "1 4 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } } }