PC-Compounds ::= { { id { id cid 57338792 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 19, 12, 20, 4, 6, 13, 7, 6, 7, 8, 9, 10, 11, 21, 12, 22, 14, 15, 12, 23, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -24979, 10, -4 }, { -42196, 10, -4 }, { -2081, 10, -4 }, { 1111, 10, -3 }, { -1083, 10, -4 }, { -9952, 10, -4 }, { 11678, 10, -4 }, { -6125, 10, -4 }, { -23823, 10, -4 }, { 24436, 10, -4 }, { -2001, 10, -3 }, { -2869, 10, -3 }, { -66, 10, -2 }, { 2795, 10, -3 }, { 33269, 10, -4 }, { 40298, 10, -4 }, { 45616, 10, -4 }, { 4913, 10, -3 }, { -27522, 10, -4 }, { -50427, 10, -4 }, { 548, 10, -4 }, { -30011, 10, -4 }, { -12436, 10, -4 }, { 203, 10, -3 }, { -12732, 10, -4 }, { 21228, 10, -4 }, { 30694, 10, -4 }, { 4304, 10, -3 }, { 52492, 10, -4 }, { 58745, 10, -4 }, { -3152, 10, -3 }, { -34913, 10, -4 }, { -18256, 10, -4 }, { -60828, 10, -4 }, { -48929, 10, -4 }, { -49185, 10, -4 } }, y { { -25893, 10, -4 }, { -4251, 10, -4 }, { 2361, 10, -3 }, { 21064, 10, -4 }, { 172, 10, -3 }, { 12424, 10, -4 }, { 7736, 10, -4 }, { -1138, 10, -3 }, { 1083, 10, -3 }, { 1041, 10, -4 }, { -13199, 10, -4 }, { -2269, 10, -4 }, { 37325, 10, -4 }, { -7135, 10, -4 }, { 2727, 10, -4 }, { -13625, 10, -4 }, { -376, 10, -3 }, { -11937, 10, -4 }, { -32405, 10, -4 }, { 7377, 10, -4 }, { -19947, 10, -4 }, { 19703, 10, -4 }, { 39337, 10, -4 }, { 44023, 10, -4 }, { 38629, 10, -4 }, { -8539, 10, -4 }, { 9032, 10, -4 }, { -19982, 10, -4 }, { -2454, 10, -4 }, { -16988, 10, -4 }, { -42362, 10, -4 }, { -26833, 10, -4 }, { -33496, 10, -4 }, { 3961, 10, -4 }, { 13659, 10, -4 }, { 12947, 10, -4 } }, z { { -2022, 10, -4 }, { -1402, 10, -4 }, { 259, 10, -4 }, { 348, 10, -4 }, { -584, 10, -4 }, { -292, 10, -4 }, { -164, 10, -4 }, { -117, 10, -3 }, { -553, 10, -4 }, { -238, 10, -4 }, { -1442, 10, -4 }, { -1137, 10, -4 }, { 726, 10, -4 }, { -10979, 10, -4 }, { 10424, 10, -4 }, { -11058, 10, -4 }, { 10346, 10, -4 }, { -396, 10, -4 }, { 104, 10, -2 }, { -1064, 10, -4 }, { -1397, 10, -4 }, { -293, 10, -4 }, { -8292, 10, -4 }, { 1133, 10, -4 }, { 9677, 10, -4 }, { -19412, 10, -4 }, { 18903, 10, -4 }, { -19426, 10, -4 }, { 18651, 10, -4 }, { -456, 10, -4 }, { 8295, 10, -4 }, { 16242, 10, -4 }, { 16126, 10, -4 }, { -1344, 10, -4 }, { -9911, 10, -4 }, { 8286, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AEBA800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706556, 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 { 30543, 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 { "10319926 262 18125135179999741666", "10906281 52 18199767902440403933", "11646440 116 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"8809292 202 18408325509737762347", "8863177 126 17751939144794449867", "9709674 26 18194962070422898359", "9981440 41 12420445202837607291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 895, 10, -2 }, { 313, 10, -2 }, { 9, 10, -1 }, { 312, 10, -2 }, { 84, 10, -2 }, { 4, 10, -2 }, { -385, 10, -2 }, { 23, 10, -2 }, { -264, 10, -2 }, { 46, 10, -2 }, { 73, 10, -2 }, { -3, 10, -1 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 856156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 4, 2, 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 { "26", "1 -0.36", "10 0.05", "11 0.08", "12 0.08", "13 0.26", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.31", "30 0.15", "4 -0.71", "6 -0.15", "7 0.23", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "5 3 4 5 6 7 rings", "6 10 14 15 16 17 18 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 20, 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 } } }