PC-Compounds ::= { { id { id cid 70698650 }, 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 { n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 4, 6, 10, 7, 8, 5, 10, 5, 7, 9, 8, 12, 11, 13, 14, 22, 23, 24, 16, 17, 15, 25, 18, 26, 27, 28, 29, 18, 30, 19, 31, 20, 32, 33, 21, 34, 21, 35, 36 }, order { single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 { { -14421, 10, -4 }, { -562, 10, -3 }, { -366, 10, -3 }, { -103, 10, -3 }, { 5368, 10, -4 }, { -242, 10, -2 }, { 3196, 10, -4 }, { -19424, 10, -4 }, { 19803, 10, -4 }, { -15487, 10, -4 }, { 17549, 10, -4 }, { -3784, 10, -3 }, { -28779, 10, -4 }, { 25006, 10, -4 }, { -46964, 10, -4 }, { 23946, 10, -4 }, { 24689, 10, -4 }, { -42465, 10, -4 }, { 37484, 10, -4 }, { 38225, 10, -4 }, { 44623, 10, -4 }, { 21641, 10, -4 }, { 25854, 10, -4 }, { -24932, 10, -4 }, { -41595, 10, -4 }, { -25477, 10, -4 }, { 23514, 10, -4 }, { 35704, 10, -4 }, { 198, 10, -2 }, { -57626, 10, -4 }, { 18477, 10, -4 }, { 19803, 10, -4 }, { -49643, 10, -4 }, { 42465, 10, -4 }, { 43786, 10, -4 }, { 55164, 10, -4 } }, y { { 11464, 10, -4 }, { -14999, 10, -4 }, { 3079, 10, -3 }, { 8295, 10, -4 }, { 20474, 10, -4 }, { 1468, 10, -4 }, { -5474, 10, -4 }, { -11745, 10, -4 }, { 23381, 10, -4 }, { 2504, 10, -3 }, { -9023, 10, -4 }, { 4385, 10, -4 }, { -22054, 10, -4 }, { 28612, 10, -4 }, { -6084, 10, -4 }, { -11786, 10, -4 }, { -9622, 10, -4 }, { -19241, 10, -4 }, { -15148, 10, -4 }, { -12984, 10, -4 }, { -15748, 10, -4 }, { 31155, 10, -4 }, { 14913, 10, -4 }, { 3029, 10, -3 }, { 14521, 10, -4 }, { -32367, 10, -4 }, { 21217, 10, -4 }, { 30815, 10, -4 }, { 37792, 10, -4 }, { -3999, 10, -4 }, { -11346, 10, -4 }, { -7485, 10, -4 }, { -27337, 10, -4 }, { -17296, 10, -4 }, { -13445, 10, -4 }, { -18362, 10, -4 } }, z { { 1506, 10, -4 }, { -908, 10, -4 }, { 311, 10, -3 }, { 1456, 10, -4 }, { 2265, 10, -4 }, { 358, 10, -4 }, { 342, 10, -4 }, { -897, 10, -4 }, { 2415, 10, -4 }, { 2654, 10, -4 }, { 473, 10, -4 }, { 369, 10, -4 }, { -2143, 10, -4 }, { -11033, 10, -4 }, { -885, 10, -4 }, { 12555, 10, -4 }, { -11495, 10, -4 }, { -2138, 10, -4 }, { 12673, 10, -4 }, { -1138, 10, -3 }, { 704, 10, -4 }, { 9949, 10, -4 }, { 5611, 10, -4 }, { 3052, 10, -4 }, { 1317, 10, -4 }, { -3123, 10, -4 }, { -18967, 10, -4 }, { -10346, 10, -4 }, { -13961, 10, -4 }, { -893, 10, -4 }, { 21938, 10, -4 }, { -20966, 10, -4 }, { -3113, 10, -4 }, { 22081, 10, -4 }, { -20698, 10, -4 }, { 794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590816, 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 { 35648, 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 17982144762117608338", "10369192 42 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double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2211, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "30", "1 0.33", "10 0.04", "11 0.09", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.24", "5 0.05", "6 -0.02", "7 0.45", "8 0.18", "9 0.18" } }, { 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 { 2, 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 { "7", "1 14 hydrophobe", "1 2 acceptor", "3 1 3 10 cation", "5 1 3 4 5 10 rings", "6 1 2 4 6 7 8 rings", "6 11 16 17 19 20 21 rings", "6 6 8 12 13 15 18 rings" } } }, count { heavy-atom 21, 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 } } }