PC-Compounds ::= { { id { id cid 68476 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11 }, aid2 { 4, 11, 5, 18, 19, 4, 5, 6, 7, 8, 9, 12, 10, 13, 11, 14, 10, 15, 16, 17 }, order { single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6472, 10, -4 }, { 1751, 10, -3 }, { -5, 10, -4 }, { -3117, 10, -4 }, { 13509, 10, -4 }, { -1027, 10, -3 }, { -16543, 10, -4 }, { 23413, 10, -4 }, { -23614, 10, -4 }, { -2675, 10, -3 }, { 19395, 10, -4 }, { -8317, 10, -4 }, { -19265, 10, -4 }, { 33958, 10, -4 }, { -31523, 10, -4 }, { -37136, 10, -4 }, { 2669, 10, -3 }, { 10856, 10, -4 }, { 27385, 10, -4 } }, y { { 18548, 10, -4 }, { -21945, 10, -4 }, { -4664, 10, -4 }, { 9095, 10, -4 }, { -8372, 10, -4 }, { -14261, 10, -4 }, { 12773, 10, -4 }, { 1346, 10, -4 }, { -10302, 10, -4 }, { 3233, 10, -4 }, { 14549, 10, -4 }, { -24938, 10, -4 }, { 23312, 10, -4 }, { -1192, 10, -4 }, { -1774, 10, -3 }, { 6413, 10, -4 }, { 22582, 10, -4 }, { -29522, 10, -4 }, { -24167, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -3 }, { 6, 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 "00010B7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 447979, 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 { 25403, 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 { "12524768 44 18340489958782922047", "12897270 3 18338236080152116653", "16945 1 18410575119138965765", "17990270 104 18410573968013981378", "18185500 45 18411418414381883618", "193761 8 18266458706939603140", "19973954 147 18410858745973348057", "20201158 50 18409444799716134759", "21040471 1 17834114525907691712", "23402655 69 18340753868113740253", "23463225 33 18334569153550598800", "23552423 10 18335424585922786647", "241688 4 18049724014333384432", "2748010 2 18266457598811381365", "5084963 1 17986681578077065536", "528886 8 18267017443477106376", "63268167 104 18410858724477529705", "66348 1 18411420574771493583", "7364860 26 18343863299438601050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21641, 10, -2 }, { 349, 10, -2 }, { 202, 10, -2 }, { 6, 10, -1 }, { 64, 10, -2 }, { 28, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { -56, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 477483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1152, 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 { "18", "1 -0.62", "10 -0.15", "11 0.16", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.4", "2 -0.9", "4 0.31", "5 0.1", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 cation", "1 2 donor", "6 1 3 4 5 8 11 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 11, 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 } } }