PC-Compounds ::= { { id { id cid 60086688 }, 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, 46 }, element { s, n, n, 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, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 9, 4, 5, 6, 7, 8, 20, 11, 12, 16, 24, 25, 17, 26, 27, 9, 19, 15, 21, 13, 14, 18, 13, 28, 14, 29, 30, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39, 22, 40, 41, 42, 43, 23, 44, 23, 45, 46 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 8, lbottom 32, right 18, rtop 10, rbottom 39, parity any, type planar } }, 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, 46 }, conformers { { x { { -30755, 10, -4 }, { 55655, 10, -4 }, { -33479, 10, -4 }, { 41746, 10, -4 }, { 61256, 10, -4 }, { 64526, 10, -4 }, { -46356, 10, -4 }, { -2408, 10, -3 }, { -46871, 10, -4 }, { 14232, 10, -4 }, { 36451, 10, -4 }, { 33283, 10, -4 }, { 22694, 10, -4 }, { 19527, 10, -4 }, { -10224, 10, -4 }, { 62619, 10, -4 }, { 68985, 10, -4 }, { -303, 10, -4 }, { -58105, 10, -4 }, { -30486, 10, -4 }, { -59125, 10, -4 }, { -70352, 10, -4 }, { -70839, 10, -4 }, { 71272, 10, -4 }, { 55568, 10, -4 }, { 6037, 10, -3 }, { 73512, 10, -4 }, { 42461, 10, -4 }, { 36755, 10, -4 }, { 18738, 10, -4 }, { 13309, 10, -4 }, { -7125, 10, -4 }, { 6638, 10, -3 }, { 5316, 10, -3 }, { 69738, 10, -4 }, { 75108, 10, -4 }, { 75099, 10, -4 }, { 60506, 10, -4 }, { -3167, 10, -4 }, { -58094, 10, -4 }, { -20998, 10, -4 }, { -30063, 10, -4 }, { -38027, 10, -4 }, { -5959, 10, -3 }, { -79603, 10, -4 }, { -80478, 10, -4 } }, y { { 13698, 10, -4 }, { -2633, 10, -4 }, { -8944, 10, -4 }, { -352, 10, -4 }, { -14931, 10, -4 }, { 7259, 10, -4 }, { -4386, 10, -4 }, { -689, 10, -4 }, { 8245, 10, -4 }, { 4161, 10, -4 }, { 11517, 10, -4 }, { -9965, 10, -4 }, { 13772, 10, -4 }, { -7708, 10, -4 }, { -2978, 10, -4 }, { -14041, 10, -4 }, { 1713, 10, -3 }, { 6545, 10, -4 }, { -11206, 10, -4 }, { -21862, 10, -4 }, { 14567, 10, -4 }, { -4939, 10, -4 }, { 7741, 10, -4 }, { -16599, 10, -4 }, { -23782, 10, -4 }, { 12289, 10, -4 }, { 2305, 10, -4 }, { 19476, 10, -4 }, { -19371, 10, -4 }, { 23092, 10, -4 }, { -15362, 10, -4 }, { -13373, 10, -4 }, { -23542, 10, -4 }, { -11884, 10, -4 }, { -6284, 10, -4 }, { 24983, 10, -4 }, { 12313, 10, -4 }, { 21946, 10, -4 }, { 16998, 10, -4 }, { -21116, 10, -4 }, { -21768, 10, -4 }, { -29377, 10, -4 }, { -24785, 10, -4 }, { 24431, 10, -4 }, { -10029, 10, -4 }, { 12413, 10, -4 } }, z { { 7389, 10, -4 }, { -2938, 10, -4 }, { -3048, 10, -4 }, { -2473, 10, -4 }, { 2302, 10, -4 }, { -8732, 10, -4 }, { -1345, 10, -4 }, { 1007, 10, -4 }, { 4418, 10, -4 }, { -1548, 10, -4 }, { -754, 10, -3 }, { 3057, 10, -4 }, { -7078, 10, -4 }, { 3519, 10, -4 }, { 375, 10, -4 }, { 1738, 10, -3 }, { 1883, 10, -4 }, { -106, 10, -3 }, { -4813, 10, -4 }, { -8865, 10, -4 }, { 6945, 10, -4 }, { -231, 10, -3 }, { 3476, 10, -4 }, { -1866, 10, -4 }, { -761, 10, -4 }, { -17521, 10, -4 }, { -12642, 10, -4 }, { -11784, 10, -4 }, { 7185, 10, -4 }, { -11046, 10, -4 }, { 8071, 10, -4 }, { 977, 10, -4 }, { 2132, 10, -3 }, { 22426, 10, -4 }, { 20331, 10, -4 }, { -2673, 10, -4 }, { 9561, 10, -4 }, { 6851, 10, -4 }, { -207, 10, -3 }, { -9226, 10, -4 }, { -14312, 10, -4 }, { -922, 10, -4 }, { -16218, 10, -4 }, { 11444, 10, -4 }, { -4885, 10, -4 }, { 5333, 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 "0394D9A000000003" }, { 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 { 765331, 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 { 20368, 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 { "10299344 5 18408605855122087518", "10595046 47 18412827962524157128", "10968037 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46722, 10, -2 }, { 2219, 10, -2 }, { 175, 10, -2 }, { 96, 10, -2 }, { 168, 10, -2 }, { 19, 10, -2 }, { -18, 10, -2 }, { -66, 10, -2 }, { -185, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { 8, 10, -1 }, { 12, 10, -2 }, { -219, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 987235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2649, 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 { 3, 6, 1, 5, 4, 2 } } } } }, 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 { "31", "1 -0.08", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.11", "18 -0.18", "19 -0.15", "2 -0.84", "20 0.51", "21 -0.15", "22 -0.15", "23 -0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "39 0.15", "4 0.1", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.37", "6 0.37", "7 0.33", "8 0.33", "9 0.04" } }, { 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 { 5, 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 { "4", "1 2 cation", "5 1 3 7 8 9 rings", "6 4 10 11 12 13 14 rings", "6 7 9 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }