PC-Compounds ::= { { id { id cid 22174 }, 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, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 21, 3, 6, 7, 4, 5, 8, 11, 9, 12, 13, 14, 15, 16, 17, 18, 10, 19, 10, 20 }, order { single, single, single, single, single, double, single, single, single, double, single, 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, 20, 21 }, conformers { { x { { 34687, 10, -4 }, { -20924, 10, -4 }, { -6822, 10, -4 }, { 147, 10, -4 }, { 16, 10, -3 }, { -28267, 10, -4 }, { -28261, 10, -4 }, { 14096, 10, -4 }, { 14109, 10, -4 }, { 21076, 10, -4 }, { -4982, 10, -4 }, { -4962, 10, -4 }, { -23758, 10, -4 }, { -38588, 10, -4 }, { -28677, 10, -4 }, { -23765, 10, -4 }, { -38596, 10, -4 }, { -28632, 10, -4 }, { 19409, 10, -4 }, { 19495, 10, -4 }, { 37829, 10, -4 } }, y { { -12, 10, -4 }, { 13, 10, -4 }, { 7, 10, -4 }, { -11886, 10, -4 }, { 11896, 10, -4 }, { -1174, 10, -3 }, { 11725, 10, -4 }, { -11891, 10, -4 }, { 11891, 10, -4 }, { -2, 10, -4 }, { -21291, 10, -4 }, { 21303, 10, -4 }, { -16298, 10, -4 }, { -9197, 10, -4 }, { -19173, 10, -4 }, { 16164, 10, -4 }, { 9173, 10, -4 }, { 19258, 10, -4 }, { -21217, 10, -4 }, { 21177, 10, -4 }, { -9073, 10, -4 } }, z { { 26, 10, -4 }, { -31, 10, -4 }, { -24, 10, -4 }, { 2109, 10, -4 }, { -2143, 10, -4 }, { -4278, 10, -4 }, { 434, 10, -3 }, { 2123, 10, -4 }, { -2128, 10, -4 }, { 7, 10, -4 }, { 391, 10, -3 }, { -3951, 10, -4 }, { -13165, 10, -4 }, { -6944, 10, -4 }, { 3753, 10, -4 }, { 13294, 10, -4 }, { 6941, 10, -4 }, { -3599, 10, -4 }, { 3824, 10, -4 }, { -3809, 10, -4 }, { 1649, 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 "0000569E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 390798, 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 { "12897270 3 18337385036920137095", "12932764 1 17822006480360604367", "14128692 85 18270678787301686367", "14325111 11 18410856581262468520", "16945 1 18187365428284496518", "193761 8 13149798484548671948", "21040471 1 18336549442331891816", "23235685 24 18335419062826945992", "23402655 69 18266160753001780869", "23552423 10 18334296474213281599", "2748010 2 17903361746681499062", "29004967 10 17822298950369307312", "5084963 1 17968371359495049789", "528886 8 18409726235990491761", "63268167 104 18337110060060146809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 448, 10, -2 }, { 149, 10, -2 }, { 66, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 11, 10, -2 }, { 0, 10, 0 }, { -38, 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 { 398176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1147, 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 } } } } }, 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 -0.53", "10 0.08", "11 0.15", "12 0.15", "19 0.15", "2 -0.84", "20 0.15", "21 0.45", "3 0.1", "4 -0.15", "5 -0.15", "6 0.37", "7 0.37", "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 { 1, 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 { "3", "1 1 donor", "1 2 cation", "6 3 4 5 8 9 10 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 2 } } }