PC-Compounds ::= { { id { id cid 69712298 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { f, f, f, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37 }, aid2 { 38, 38, 38, 19, 20, 28, 15, 16, 18, 20, 24, 22, 26, 61, 26, 32, 28, 30, 64, 12, 13, 14, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 19, 50, 51, 52, 53, 54, 55, 56, 21, 22, 23, 57, 58, 25, 59, 25, 60, 62, 27, 28, 29, 31, 63, 33, 34, 32, 65, 66, 36, 67, 37, 68, 36, 37, 38, 69, 70 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, double, single, double, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 63593, 10, -4 }, { 65705, 10, -4 }, { 56206, 10, -4 }, { -9323, 10, -4 }, { 9334, 10, -4 }, { -47454, 10, -4 }, { 8705, 10, -4 }, { -6802, 10, -4 }, { -2837, 10, -3 }, { 6655, 10, -4 }, { -28193, 10, -4 }, { -23893, 10, -4 }, { -41676, 10, -4 }, { -17568, 10, -4 }, { -34917, 10, -4 }, { -52111, 10, -4 }, { -19408, 10, -4 }, { -57736, 10, -4 }, { -8585, 10, -4 }, { -124, 10, -4 }, { -308, 10, -4 }, { -10268, 10, -4 }, { 918, 10, -3 }, { 17777, 10, -4 }, { 1843, 10, -3 }, { -15735, 10, -4 }, { -11227, 10, -4 }, { 2449, 10, -4 }, { -20269, 10, -4 }, { 19183, 10, -4 }, { -33357, 10, -4 }, { -36874, 10, -4 }, { 29201, 10, -4 }, { 21501, 10, -4 }, { 43855, 10, -4 }, { 41536, 10, -4 }, { 33835, 10, -4 }, { 5705, 10, -3 }, { -29456, 10, -4 }, { -14807, 10, -4 }, { -21406, 10, -4 }, { -40504, 10, -4 }, { -45456, 10, -4 }, { -17731, 10, -4 }, { -7655, 10, -4 }, { -36387, 10, -4 }, { -31525, 10, -4 }, { -61337, 10, -4 }, { -54433, 10, -4 }, { -29154, 10, -4 }, { -19199, 10, -4 }, { -66937, 10, -4 }, { -60144, 10, -4 }, { -54472, 10, -4 }, { -10265, 10, -4 }, { 1251, 10, -4 }, { -20179, 10, -4 }, { -10953, 10, -4 }, { 9496, 10, -4 }, { 24766, 10, -4 }, { 3079, 10, -4 }, { 2592, 10, -3 }, { -17265, 10, -4 }, { -71, 10, -4 }, { -40578, 10, -4 }, { -46959, 10, -4 }, { 28163, 10, -4 }, { 13818, 10, -4 }, { 49215, 10, -4 }, { 35553, 10, -4 } }, y { { -158, 10, -2 }, { -2567, 10, -3 }, { -36017, 10, -4 }, { 21062, 10, -4 }, { -1167, 10, -4 }, { -35025, 10, -4 }, { 33213, 10, -4 }, { 2325, 10, -3 }, { 20976, 10, -4 }, { -3241, 10, -4 }, { -17611, 10, -4 }, { -29929, 10, -4 }, { -12496, 10, -4 }, { -6674, 10, -4 }, { -40537, 10, -4 }, { -23681, 10, -4 }, { 3471, 10, -4 }, { -45408, 10, -4 }, { 14168, 10, -4 }, { 31006, 10, -4 }, { 3811, 10, -3 }, { 35276, 10, -4 }, { 48124, 10, -4 }, { 43024, 10, -4 }, { 5069, 10, -3 }, { 16253, 10, -4 }, { 4865, 10, -4 }, { 4, 10, -4 }, { -2128, 10, -4 }, { -8375, 10, -4 }, { 2418, 10, -4 }, { 13916, 10, -4 }, { -10806, 10, -4 }, { -10997, 10, -4 }, { -1848, 10, -3 }, { -15857, 10, -4 }, { -16051, 10, -4 }, { -23877, 10, -4 }, { -20789, 10, -4 }, { -34266, 10, -4 }, { -26999, 10, -4 }, { -833, 10, -3 }, { -4412, 10, -4 }, { -1776, 10, -4 }, { -11228, 10, -4 }, { -44564, 10, -4 }, { -4882, 10, -3 }, { -19601, 10, -4 }, { -26868, 10, -4 }, { 8371, 10, -4 }, { -1555, 10, -4 }, { -41435, 10, -4 }, { -49488, 10, -4 }, { -53653, 10, -4 }, { 21155, 10, -4 }, { 9447, 10, -4 }, { 34374, 10, -4 }, { 43691, 10, -4 }, { 53985, 10, -4 }, { 44627, 10, -4 }, { 21803, 10, -4 }, { 58442, 10, -4 }, { -11142, 10, -4 }, { -1838, 10, -4 }, { -2877, 10, -4 }, { 17874, 10, -4 }, { -903, 10, -3 }, { -9094, 10, -4 }, { -17684, 10, -4 }, { -18049, 10, -4 } }, z { { 12171, 10, -4 }, { -7088, 10, -4 }, { 9511, 10, -4 }, { 18759, 10, -4 }, { -3667, 10, -3 }, { 7279, 10, -4 }, { 26653, 10, -4 }, { -13219, 10, -4 }, { -22043, 10, -4 }, { -13451, 10, -4 }, { 20891, 10, -4 }, { 12852, 10, -4 }, { 1571, 10, -3 }, { 20271, 10, -4 }, { 12598, 10, -4 }, { 15367, 10, -4 }, { 31493, 10, -4 }, { 6621, 10, -4 }, { 31161, 10, -4 }, { 16656, 10, -4 }, { 4761, 10, -4 }, { -5944, 10, -4 }, { 3013, 10, -4 }, { 24595, 10, -4 }, { 13071, 10, -4 }, { -21137, 10, -4 }, { -27614, 10, -4 }, { -26416, 10, -4 }, { -35532, 10, -4 }, { -9287, 10, -4 }, { -36714, 10, -4 }, { -29829, 10, -4 }, { -18684, 10, -4 }, { 4216, 10, -4 }, { -1075, 10, -4 }, { -14578, 10, -4 }, { 8321, 10, -4 }, { 3311, 10, -4 }, { 31334, 10, -4 }, { 17199, 10, -4 }, { 2564, 10, -4 }, { 5616, 10, -4 }, { 22061, 10, -4 }, { 10463, 10, -4 }, { 21377, 10, -4 }, { 22707, 10, -4 }, { 6259, 10, -4 }, { 1106, 10, -3 }, { 25615, 10, -4 }, { 30488, 10, -4 }, { 41231, 10, -4 }, { 2193, 10, -4 }, { 16505, 10, -4 }, { 186, 10, -4 }, { 39448, 10, -4 }, { 32338, 10, -4 }, { -1306, 10, -4 }, { -12949, 10, -4 }, { -613, 10, -3 }, { 32737, 10, -4 }, { -15035, 10, -4 }, { 11926, 10, -4 }, { -40809, 10, -4 }, { -594, 10, -3 }, { -42821, 10, -4 }, { -30414, 10, -4 }, { -29293, 10, -4 }, { 1165, 10, -3 }, { -22046, 10, -4 }, { 18865, 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 "0427B9AA00000001" }, { 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 { 1003414, 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 { 60946, 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 { "11136257 43 18271544069000293999", "11578080 2 18188496886127602901", "12156800 1 16879321563467190281", "12977781 61 18045479058253777423", "14020679 6 18268419145648553861", "14068700 675 18187658985284220914", "14114207 22 17980201116788898136", "14400156 162 17769654200741394214", "14674994 50 17968668094675471935", "15513586 35 18202285776311676312", "19315092 285 18189357790920576454", "19319366 153 17257641228057953553", "20600515 1 17842591511602710201", "21133410 90 18410007719863143981", "244849 19 18192127486533547557", "469060 322 17489013851976053596", "484985 159 18117565019918231258", "5265222 85 13800970262424601877", "550186 7 17553794788468472214", "86090 222 15244321685196552994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72356, 10, -2 }, { 1057, 10, -2 }, { 702, 10, -2 }, { 444, 10, -2 }, { 285, 10, -2 }, { 441, 10, -2 }, { -293, 10, -2 }, { -1944, 10, -2 }, { 301, 10, -2 }, { 421, 10, -2 }, { 422, 10, -2 }, { -349, 10, -2 }, { 239, 10, -2 }, { 442, 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 { 1540285, 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 { 4028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 17, 51, 39, 2, 58, 20, 3, 11, 30, 4, 36, 8, 23, 41, 26, 15, 48, 29, 56, 18, 28, 35, 6, 19, 52, 47, 43, 60, 5, 55, 21, 16, 57, 46, 59, 14, 33, 32, 44, 42, 45, 24, 53, 37, 7, 38, 9, 31, 12, 13, 50, 25, 54, 61, 22, 27, 40, 34, 49 } } } } }, 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 { "45", "1 -0.34", "10 -0.55", "15 0.27", "16 0.27", "18 0.27", "19 0.28", "2 -0.34", "20 0.39", "21 -0.14", "22 0.51", "23 -0.15", "24 0.16", "25 -0.15", "26 0.41", "27 0.09", "28 0.54", "29 -0.15", "3 -0.34", "30 0.12", "31 -0.15", "32 0.16", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.36", "5 -0.57", "59 0.15", "6 -0.81", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "8 -0.87", "9 -0.62" } }, { 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 { 132, 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 { "12", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "6 30 33 34 35 36 37 rings", "6 6 11 12 13 15 16 rings", "6 7 20 21 23 24 25 rings", "6 9 26 27 29 31 32 rings" } } }, count { heavy-atom 38, 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 7 } } }