PC-Compounds ::= { { id { id cid 56951836 }, 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, 47, 48 }, element { s, o, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 4, 5, 7, 21, 15, 17, 8, 9, 13, 14, 39, 10, 29, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 17, 16, 18, 19, 18, 20, 22, 40, 23, 41, 24, 25, 23, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -15558, 10, -4 }, { 26202, 10, -4 }, { 1187, 10, -3 }, { -10627, 10, -4 }, { -15754, 10, -4 }, { 28, 10, -4 }, { -7874, 10, -4 }, { -2821, 10, -4 }, { -7717, 10, -4 }, { -616, 10, -4 }, { -5599, 10, -4 }, { -8624, 10, -4 }, { 8599, 10, -4 }, { 5601, 10, -4 }, { 22848, 10, -4 }, { 32915, 10, -4 }, { 15277, 10, -4 }, { 29284, 10, -4 }, { 46276, 10, -4 }, { 38948, 10, -4 }, { -32099, 10, -4 }, { 55896, 10, -4 }, { 52238, 10, -4 }, { -36163, 10, -4 }, { -41068, 10, -4 }, { -49196, 10, -4 }, { -54102, 10, -4 }, { -58166, 10, -4 }, { -13224, 10, -4 }, { 3449, 10, -4 }, { -4752, 10, -4 }, { -18377, 10, -4 }, { 1002, 10, -3 }, { -3536, 10, -4 }, { -1197, 10, -3 }, { 4805, 10, -4 }, { -19344, 10, -4 }, { -6253, 10, -4 }, { -13653, 10, -4 }, { 49401, 10, -4 }, { 36329, 10, -4 }, { 6625, 10, -3 }, { 59741, 10, -4 }, { -29312, 10, -4 }, { -3809, 10, -3 }, { -52352, 10, -4 }, { -61082, 10, -4 }, { -68311, 10, -4 } }, y { { -19165, 10, -4 }, { 22657, 10, -4 }, { -2757, 10, -3 }, { -17663, 10, -4 }, { -32233, 10, -4 }, { 18402, 10, -4 }, { -8049, 10, -4 }, { 25779, 10, -4 }, { 22535, 10, -4 }, { 40724, 10, -4 }, { 37428, 10, -4 }, { 45768, 10, -4 }, { 7787, 10, -4 }, { -496, 10, -3 }, { 11145, 10, -4 }, { 322, 10, -4 }, { -16111, 10, -4 }, { -12813, 10, -4 }, { 3325, 10, -4 }, { -22941, 10, -4 }, { -12911, 10, -4 }, { -6784, 10, -4 }, { -19893, 10, -4 }, { -3451, 10, -4 }, { -17409, 10, -4 }, { 1512, 10, -4 }, { -12448, 10, -4 }, { -2987, 10, -4 }, { 23925, 10, -4 }, { 22351, 10, -4 }, { 16959, 10, -4 }, { 20617, 10, -4 }, { 42756, 10, -4 }, { 46278, 10, -4 }, { 40676, 10, -4 }, { 3915, 10, -3 }, { 45228, 10, -4 }, { 56294, 10, -4 }, { -78, 10, -4 }, { 13463, 10, -4 }, { -33235, 10, -4 }, { -4428, 10, -4 }, { -27746, 10, -4 }, { 255, 10, -4 }, { -24714, 10, -4 }, { 8898, 10, -4 }, { -15934, 10, -4 }, { 885, 10, -4 } }, z { { -2617, 10, -4 }, { -4022, 10, -4 }, { 7456, 10, -4 }, { -16178, 10, -4 }, { 3682, 10, -4 }, { 1411, 10, -4 }, { 7516, 10, -4 }, { -10906, 10, -4 }, { 13126, 10, -4 }, { -8649, 10, -4 }, { 15776, 10, -4 }, { 3342, 10, -4 }, { 1723, 10, -4 }, { 455, 10, -3 }, { -1403, 10, -4 }, { -1298, 10, -4 }, { 479, 10, -3 }, { 1681, 10, -4 }, { -4239, 10, -4 }, { 1733, 10, -4 }, { -2293, 10, -4 }, { -4183, 10, -4 }, { -1202, 10, -4 }, { -11703, 10, -4 }, { 7396, 10, -4 }, { -11426, 10, -4 }, { 7673, 10, -4 }, { -1737, 10, -4 }, { -13857, 10, -4 }, { -19225, 10, -4 }, { 22095, 10, -4 }, { 1138, 10, -3 }, { -6959, 10, -4 }, { -17633, 10, -4 }, { 24076, 10, -4 }, { 18814, 10, -4 }, { 1083, 10, -4 }, { 5245, 10, -4 }, { 10332, 10, -4 }, { -6598, 10, -4 }, { 4026, 10, -4 }, { -6467, 10, -4 }, { -1165, 10, -4 }, { -19276, 10, -4 }, { 14864, 10, -4 }, { -18736, 10, -4 }, { 15228, 10, -4 }, { -1514, 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 "0365041C00000001" }, { 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 { 728562, 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 { 5079, 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 { "10190206 1 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}, value fvec { { 54664, 10, -2 }, { 1055, 10, -2 }, { 482, 10, -2 }, { 113, 10, -2 }, { 17, 10, -1 }, { 603, 10, -2 }, { 2, 10, -2 }, { -79, 10, -1 }, { 143, 10, -2 }, { 59, 10, -2 }, { -72, 10, -2 }, { 74, 10, -2 }, { 43, 10, -2 }, { -18, 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 { 1184042, 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 { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 6, 10, 5, 11, 14, 7, 9, 4, 12, 2, 3, 13 } } } } }, 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 { "35", "1 1.45", "13 0.11", "14 0.21", "15 0.47", "16 0.09", "17 0.47", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "39 0.42", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.84", "7 -0.75", "8 0.37", "9 0.37" } }, { 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 { 52, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 13 14 15 16 17 18 rings", "6 16 18 19 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 3 } } }