PC-Compounds ::= { { id { id cid 60194005 }, 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, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 19, 23, 63, 30, 36, 9, 13, 19, 15, 16, 25, 14, 22, 49, 9, 10, 11, 12, 37, 38, 14, 18, 15, 39, 40, 16, 41, 42, 14, 23, 43, 44, 45, 46, 47, 19, 20, 21, 48, 22, 26, 24, 50, 51, 24, 52, 53, 27, 54, 55, 56, 57, 28, 58, 59, 29, 60, 30, 61, 31, 32, 30, 62, 33, 64, 34, 65, 35, 35, 66, 67, 68, 69, 70 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 23, below 43, parity clockwise, type tetrahedral } }, 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 { { -76921, 10, -4 }, { 1831, 10, -3 }, { 50934, 10, -4 }, { 15086, 10, -4 }, { 22927, 10, -4 }, { -25799, 10, -4 }, { 31207, 10, -4 }, { 1652, 10, -4 }, { 94, 10, -2 }, { 11235, 10, -4 }, { -11058, 10, -4 }, { -2006, 10, -4 }, { 32392, 10, -4 }, { 24909, 10, -4 }, { -23677, 10, -4 }, { -14211, 10, -4 }, { 4064, 10, -3 }, { 9477, 10, -4 }, { 26332, 10, -4 }, { 42688, 10, -4 }, { 46114, 10, -4 }, { 22102, 10, -4 }, { 38905, 10, -4 }, { 53514, 10, -4 }, { -37915, 10, -4 }, { -1319, 10, -4 }, { 24303, 10, -4 }, { -50383, 10, -4 }, { 684, 10, -4 }, { 13336, 10, -4 }, { -58033, 10, -4 }, { -54282, 10, -4 }, { -69582, 10, -4 }, { -65829, 10, -4 }, { -7348, 10, -3 }, { 28346, 10, -4 }, { 10606, 10, -4 }, { 3616, 10, -4 }, { -8867, 10, -4 }, { -13826, 10, -4 }, { -4178, 10, -4 }, { 6507, 10, -4 }, { 4008, 10, -3 }, { -23593, 10, -4 }, { -3205, 10, -3 }, { -16188, 10, -4 }, { -12137, 10, -4 }, { 47995, 10, -4 }, { 41164, 10, -4 }, { 34033, 10, -4 }, { 46234, 10, -4 }, { 52538, 10, -4 }, { 38587, 10, -4 }, { 41475, 10, -4 }, { 32421, 10, -4 }, { 63555, 10, -4 }, { 54024, 10, -4 }, { -38144, 10, -4 }, { -38193, 10, -4 }, { -11325, 10, -4 }, { 34456, 10, -4 }, { -7821, 10, -4 }, { 54945, 10, -4 }, { -55109, 10, -4 }, { -48404, 10, -4 }, { -68864, 10, -4 }, { -8247, 10, -3 }, { 27879, 10, -4 }, { 35077, 10, -4 }, { 32143, 10, -4 } }, y { { -5212, 10, -4 }, { 40936, 10, -4 }, { -69, 10, -4 }, { -61573, 10, -4 }, { 18866, 10, -4 }, { 5312, 10, -4 }, { -17051, 10, -4 }, { 5151, 10, -4 }, { 16531, 10, -4 }, { -6807, 10, -4 }, { 2475, 10, -4 }, { 10686, 10, -4 }, { 7585, 10, -4 }, { -5049, 10, -4 }, { -1945, 10, -4 }, { 4066, 10, -4 }, { 33222, 10, -4 }, { -20727, 10, -4 }, { 31483, 10, -4 }, { 32124, 10, -4 }, { 47608, 10, -4 }, { -26792, 10, -4 }, { 7327, 10, -4 }, { 43021, 10, -4 }, { 547, 10, -4 }, { -29048, 10, -4 }, { -4041, 10, -3 }, { 5922, 10, -4 }, { -42689, 10, -4 }, { -483, 10, -2 }, { -2299, 10, -4 }, { 19127, 10, -4 }, { 2682, 10, -4 }, { 2411, 10, -3 }, { 15887, 10, -4 }, { -66699, 10, -4 }, { 13799, 10, -4 }, { 25842, 10, -4 }, { -4744, 10, -4 }, { 11787, 10, -4 }, { 21435, 10, -4 }, { 9824, 10, -4 }, { 8476, 10, -4 }, { -12735, 10, -4 }, { -102, 10, -4 }, { 9282, 10, -4 }, { -6374, 10, -4 }, { 27317, 10, -4 }, { -18536, 10, -4 }, { 35219, 10, -4 }, { 22442, 10, -4 }, { 50886, 10, -4 }, { 55345, 10, -4 }, { 17453, 10, -4 }, { 278, 10, -3 }, { 39056, 10, -4 }, { 50329, 10, -4 }, { 3993, 10, -4 }, { -10419, 10, -4 }, { -25177, 10, -4 }, { -44102, 10, -4 }, { -48855, 10, -4 }, { -74, 10, -4 }, { -12603, 10, -4 }, { 25633, 10, -4 }, { 34391, 10, -4 }, { 19764, 10, -4 }, { -77407, 10, -4 }, { -6219, 10, -3 }, { -65745, 10, -4 } }, z { { -15218, 10, -4 }, { -1525, 10, -4 }, { -21193, 10, -4 }, { 7629, 10, -4 }, { -706, 10, -3 }, { 6874, 10, -4 }, { -3893, 10, -4 }, { -4595, 10, -4 }, { -12346, 10, -4 }, { -3471, 10, -4 }, { -13108, 10, -4 }, { 9406, 10, -4 }, { -8217, 10, -4 }, { -5333, 10, -4 }, { -5659, 10, -4 }, { 1574, 10, -3 }, { 3498, 10, -4 }, { -112, 10, -4 }, { -1869, 10, -4 }, { 18751, 10, -4 }, { 457, 10, -3 }, { -735, 10, -4 }, { -22053, 10, -4 }, { 17309, 10, -4 }, { 13547, 10, -4 }, { 358, 10, -3 }, { 1737, 10, -4 }, { 7042, 10, -4 }, { 6107, 10, -4 }, { 5132, 10, -4 }, { -1232, 10, -4 }, { 9284, 10, -4 }, { -7265, 10, -4 }, { 325, 10, -3 }, { -5022, 10, -4 }, { 6448, 10, -4 }, { -2292, 10, -3 }, { -12227, 10, -4 }, { -21083, 10, -4 }, { -18269, 10, -4 }, { 8665, 10, -4 }, { 16284, 10, -4 }, { -473, 10, -4 }, { -4118, 10, -4 }, { -12502, 10, -4 }, { 25193, 10, -4 }, { 18297, 10, -4 }, { -2136, 10, -4 }, { -4811, 10, -4 }, { 24725, 10, -4 }, { 22381, 10, -4 }, { -3649, 10, -4 }, { 6469, 10, -4 }, { -25345, 10, -4 }, { -29624, 10, -4 }, { 15409, 10, -4 }, { 25416, 10, -4 }, { 23984, 10, -4 }, { 14165, 10, -4 }, { 4778, 10, -4 }, { 956, 10, -4 }, { 8916, 10, -4 }, { -3005, 10, -3 }, { -307, 10, -3 }, { 15706, 10, -4 }, { 4993, 10, -4 }, { -9722, 10, -4 }, { 8688, 10, -4 }, { 13819, 10, -4 }, { -3782, 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 "03967CD500000001" }, { 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 { 993694, 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 { 66147, 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 { "10074138 170 17764569303197073992", "10411042 1 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"23845131 108 18266175226381808074", "3886686 26 18266448997268579306", "4015057 19 18117285757661821483", "4058900 60 18341058513616372304", "4149490 64 18333450942189409931", "44317340 157 18335988563544763665", "5171179 24 18046901589998199133", "563151 97 18267293421444382487", "6058803 2 18130222658860843737", "6371380 46 18339371850606222084", "6695519 79 18124061128347460875", "6697151 62 17830431905443031039", "9658208 31 18194700378239392932", "9777508 108 17978521054726828210", "9896288 288 17618776304070521416", "9961470 85 18270116963358100048", "9981440 41 18265055919603212929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1474, 10, -2 }, { 817, 10, -2 }, { 152, 10, -2 }, { 3401, 10, -2 }, { 1206, 10, -2 }, { -19, 10, -2 }, { -1493, 10, -2 }, { -142, 10, -2 }, { -1592, 10, -2 }, { 387, 10, -2 }, { -107, 10, -2 }, { -78, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1527808, 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 { 3854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 95, 70, 73, 58, 25, 27, 51, 71, 67, 97, 93, 86, 60, 33, 80, 63, 64, 88, 81, 39, 23, 94, 66, 18, 28, 6, 15, 69, 90, 49, 45, 92, 14, 40, 5, 74, 53, 41, 59, 57, 21, 38, 30, 26, 24, 78, 62, 83, 76, 29, 48, 87, 35, 50, 11, 42, 96, 46, 68, 44, 56, 75, 20, 13, 7, 77, 36, 17, 65, 72, 10, 31, 47, 98, 16, 3, 84, 55, 2, 89, 34, 54, 79, 37, 99, 52, 61, 22, 32, 9, 19, 4, 91, 82, 85, 8, 12 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "17 0.05", "19 0.58", "2 -0.57", "22 -0.15", "23 0.28", "25 0.41", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "49 0.27", "5 -0.66", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.03", "8 0.18", "9 0.3" } }, { 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 { 84, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 17 20 21 24 rings", "5 7 10 14 18 22 rings", "6 18 22 26 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }