PC-Compounds ::= { { id { id cid 69016702 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { br, n, n, n, n, n, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 14, 21, 36, 11, 22, 14, 22, 12, 24, 22, 43, 44, 8, 10, 13, 12, 17, 10, 11, 14, 30, 16, 15, 16, 31, 18, 20, 32, 19, 33, 19, 34, 35, 23, 37, 25, 26, 24, 38, 39, 27, 40, 28, 41, 29, 29, 42, 45 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -58403, 10, -4 }, { -20987, 10, -4 }, { -14328, 10, -4 }, { -29335, 10, -4 }, { 30393, 10, -4 }, { -3759, 10, -3 }, { 1859, 10, -3 }, { 30128, 10, -4 }, { -5406, 10, -4 }, { 5717, 10, -4 }, { -376, 10, -3 }, { 35692, 10, -4 }, { 20346, 10, -4 }, { -18533, 10, -4 }, { 46889, 10, -4 }, { 9233, 10, -4 }, { 35368, 10, -4 }, { 52162, 10, -4 }, { 46398, 10, -4 }, { 52494, 10, -4 }, { -31501, 10, -4 }, { -2654, 10, -3 }, { 47055, 10, -4 }, { 36099, 10, -4 }, { -38496, 10, -4 }, { -34951, 10, -4 }, { -48943, 10, -4 }, { -45396, 10, -4 }, { -52394, 10, -4 }, { 4515, 10, -4 }, { 30304, 10, -4 }, { 10879, 10, -4 }, { 30944, 10, -4 }, { 60795, 10, -4 }, { 50501, 10, -4 }, { -15139, 10, -4 }, { 61133, 10, -4 }, { 51262, 10, -4 }, { 31422, 10, -4 }, { -35779, 10, -4 }, { -2959, 10, -3 }, { -48082, 10, -4 }, { -36001, 10, -4 }, { -46957, 10, -4 }, { -60506, 10, -4 } }, y { { -21371, 10, -4 }, { -3078, 10, -4 }, { 35036, 10, -4 }, { 17472, 10, -4 }, { -5967, 10, -4 }, { 37953, 10, -4 }, { 11089, 10, -4 }, { 2828, 10, -4 }, { 14238, 10, -4 }, { 619, 10, -3 }, { 27253, 10, -4 }, { -5501, 10, -4 }, { 23961, 10, -4 }, { 9945, 10, -4 }, { -13289, 10, -4 }, { 31902, 10, -4 }, { 3562, 10, -4 }, { -12554, 10, -4 }, { -4137, 10, -4 }, { -21676, 10, -4 }, { -12167, 10, -4 }, { 29724, 10, -4 }, { -22177, 10, -4 }, { -14192, 10, -4 }, { -12233, 10, -4 }, { -21137, 10, -4 }, { -21266, 10, -4 }, { -30172, 10, -4 }, { -30236, 10, -4 }, { -3929, 10, -4 }, { 28019, 10, -4 }, { 4194, 10, -3 }, { 10103, 10, -4 }, { -18538, 10, -4 }, { -3597, 10, -4 }, { -5388, 10, -4 }, { -27866, 10, -4 }, { -28605, 10, -4 }, { -14165, 10, -4 }, { -5373, 10, -4 }, { -21191, 10, -4 }, { -37155, 10, -4 }, { 47264, 10, -4 }, { 3443, 10, -3 }, { -37341, 10, -4 } }, z { { 2316, 10, -3 }, { -9209, 10, -4 }, { 5485, 10, -4 }, { -1367, 10, -4 }, { 15427, 10, -4 }, { 6455, 10, -4 }, { -3501, 10, -4 }, { -6611, 10, -4 }, { -2451, 10, -4 }, { -547, 10, -3 }, { 2564, 10, -4 }, { 3058, 10, -4 }, { 1459, 10, -4 }, { -4188, 10, -4 }, { -541, 10, -4 }, { 4438, 10, -4 }, { -19541, 10, -4 }, { -13545, 10, -4 }, { -23016, 10, -4 }, { 9188, 10, -4 }, { -7227, 10, -4 }, { 3361, 10, -4 }, { 21941, 10, -4 }, { 24524, 10, -4 }, { 4841, 10, -4 }, { -17338, 10, -4 }, { 6799, 10, -4 }, { -15379, 10, -4 }, { -3313, 10, -4 }, { -9274, 10, -4 }, { 3088, 10, -4 }, { 8309, 10, -4 }, { -27021, 10, -4 }, { -1637, 10, -3 }, { -33054, 10, -4 }, { -17194, 10, -4 }, { 6877, 10, -4 }, { 29584, 10, -4 }, { 34315, 10, -4 }, { 12831, 10, -4 }, { -26794, 10, -4 }, { -23252, 10, -4 }, { 10048, 10, -4 }, { 5044, 10, -4 }, { -1949, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041D1C7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1139416, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "102385 1 18340761637272696305", "10462674 125 15190734585081977598", "10622 236 17968928687606079434", "10928967 22 18336543919004845715", "117089 54 18264502688956255178", "11991303 11 17969502616070747053", "12128747 34 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 62, 6, 70, 42, 19, 27, 11, 34, 57, 63, 71, 3, 44, 60, 16, 47, 28, 29, 18, 73, 74, 46, 59, 23, 64, 55, 43, 31, 7, 48, 40, 52, 26, 49, 45, 50, 25, 51, 22, 12, 33, 30, 15, 21, 56, 32, 17, 4, 54, 69, 41, 68, 39, 24, 53, 75, 58, 67, 72, 2, 20, 8, 14, 13, 66, 65, 5, 10, 9, 38, 37, 36, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.11", "10 -0.15", "11 0.31", "12 0.31", "13 -0.15", "14 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.6", "20 -0.15", "21 0.1", "22 0.72", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.11", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "5 -0.62", "6 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 hydrophobe", "1 2 donor", "1 5 acceptor", "1 6 donor", "4 3 4 6 22 cation", "6 21 25 26 27 28 29 rings", "6 3 4 9 11 14 22 rings", "6 5 12 15 20 23 24 rings", "6 7 9 10 11 13 16 rings", "6 8 12 15 17 18 19 rings" } } }, count { heavy-atom 29, 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 12 } } }