PC-Compounds ::= { { id { id cid 16155076 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, element { o, o, o, o, o, o, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 44, 45, 45, 46, 47, 47, 48, 48, 49, 50, 50, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 73, 73, 74, 74, 76, 76, 76, 77, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 89, 90, 90, 91, 92, 92, 93, 93, 94 }, aid2 { 26, 76, 27, 77, 26, 27, 75, 87, 75, 37, 43, 9, 10, 11, 12, 10, 13, 14, 26, 27, 16, 19, 17, 22, 17, 25, 20, 24, 16, 18, 21, 43, 23, 29, 28, 32, 37, 20, 21, 30, 34, 23, 35, 31, 33, 36, 33, 38, 31, 45, 40, 44, 36, 39, 42, 41, 46, 47, 39, 41, 40, 42, 48, 73, 74, 44, 49, 50, 52, 51, 53, 75, 54, 46, 55, 59, 49, 56, 56, 57, 61, 51, 57, 60, 54, 58, 55, 58, 62, 63, 64, 65, 66, 60, 67, 68, 62, 69, 70, 66, 67, 65, 69, 68, 70, 71, 71, 72, 72, 72, 78, 80, 79, 81, 82, 95, 96, 97, 98, 99, 83, 100, 84, 101, 85, 102, 86, 103, 90, 92, 88, 104, 89, 105, 88, 106, 89, 107, 91, 108, 109, 110, 111, 91, 112, 93, 94, 113, 94, 114, 115 }, order { single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 26, below 27, parity any, type tetrahedral }, tetrahedral { center 15, above 16, top 18, bottom 21, below 43, parity any, type tetrahedral }, tetrahedral { center 18, above 15, top 28, bottom 32, below 37, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, conformers { { x { { 53291, 10, -4 }, { 71019, 10, -4 }, { 44436, 10, -4 }, { 54253, 10, -4 }, { 97599, 10, -4 }, { 109278, 10, -4 }, { 106314, 10, -4 }, { 67533, 10, -4 }, { 58873, 10, -4 }, { 5887, 10, -3 }, { 76194, 10, -4 }, { 67373, 10, -4 }, { 49934, 10, -4 }, { 58873, 10, -4 }, { 91162, 10, -4 }, { 85294, 10, -4 }, { 53946, 10, -4 }, { 97391, 10, -4 }, { 76194, 10, -4 }, { 67533, 10, -4 }, { 85294, 10, -4 }, { 76353, 10, -4 }, { 85374, 10, -4 }, { 49934, 10, -4 }, { 40873, 10, -4 }, { 54017, 10, -4 }, { 61381, 10, -4 }, { 103106, 10, -4 }, { 53495, 10, -4 }, { 67373, 10, -4 }, { 95508, 10, -4 }, { 102317, 10, -4 }, { 40873, 10, -4 }, { 85374, 10, -4 }, { 71404, 10, -4 }, { 57492, 10, -4 }, { 106756, 10, -4 }, { 33511, 10, -4 }, { 76353, 10, -4 }, { 6125, 10, -3 }, { 95683, 10, -4 }, { 81356, 10, -4 }, { 96676, 10, -4 }, { 35956, 10, -4 }, { 105494, 10, -4 }, { 125337, 10, -4 }, { 35513, 10, -4 }, { 48796, 10, -4 }, { 27876, 10, -4 }, { 73581, 10, -4 }, { 93368, 10, -4 }, { 61708, 10, -4 }, { 91566, 10, -4 }, { 41929, 10, -4 }, { 100989, 10, -4 }, { 39033, 10, -4 }, { 63537, 10, -4 }, { 70364, 10, -4 }, { 129409, 10, -4 }, { 123914, 10, -4 }, { 20759, 10, -4 }, { 2, 10, 0 }, { 110999, 10, -4 }, { 30016, 10, -4 }, { 533, 10, -2 }, { 80761, 10, -4 }, { 120805, 10, -4 }, { 81611, 10, -4 }, { 21086, 10, -4 }, { 50804, 10, -4 }, { 33534, 10, -4 }, { 2032, 10, -3 }, { 116746, 10, -4 }, { 110263, 10, -4 }, { 99289, 10, -4 }, { 56826, 10, -4 }, { 78147, 10, -4 }, { 122123, 10, -4 }, { 103906, 10, -4 }, { 121359, 10, -4 }, { 120126, 10, -4 }, { 63965, 10, -4 }, { 132114, 10, -4 }, { 107413, 10, -4 }, { 131349, 10, -4 }, { 123633, 10, -4 }, { 91922, 10, -4 }, { 136726, 10, -4 }, { 117277, 10, -4 }, { 73379, 10, -4 }, { 83315, 10, -4 }, { 63837, 10, -4 }, { 81075, 10, -4 }, { 71898, 10, -4 }, { 54439, 10, -4 }, { 62014, 10, -4 }, { 82495, 10, -4 }, { 82566, 10, -4 }, { 73798, 10, -4 }, { 119263, 10, -4 }, { 9779, 10, -3 }, { 118025, 10, -4 }, { 124068, 10, -4 }, { 135448, 10, -4 }, { 103472, 10, -4 }, { 134209, 10, -4 }, { 129749, 10, -4 }, { 97964, 10, -4 }, { 87704, 10, -4 }, { 14292, 10, -3 }, { 119451, 10, -4 }, { 72628, 10, -4 }, { 58322, 10, -4 }, { 85747, 10, -4 }, { 71147, 10, -4 } }, y { { 6293, 10, -4 }, { -2473, 10, -3 }, { -6525, 10, -4 }, { -29078, 10, -4 }, { 11702, 10, -4 }, { 1391, 10, -4 }, { -5102, 10, -4 }, { -738, 10, -3 }, { -238, 10, -3 }, { -12384, 10, -4 }, { -238, 10, -3 }, { -17795, 10, -4 }, { -7727, 10, -4 }, { 762, 10, -3 }, { 572, 10, -4 }, { -7448, 10, -4 }, { -16819, 10, -4 }, { 8395, 10, -4 }, { 762, 10, -3 }, { 1262, 10, -3 }, { 12688, 10, -4 }, { -23073, 10, -4 }, { -17864, 10, -4 }, { 12967, 10, -4 }, { -2588, 10, -4 }, { -3662, 10, -4 }, { -22064, 10, -4 }, { -13304, 10, -4 }, { -27121, 10, -4 }, { 23035, 10, -4 }, { -20514, 10, -4 }, { 15447, 10, -4 }, { 7828, 10, -4 }, { 23104, 10, -4 }, { -32119, 10, -4 }, { 24106, 10, -4 }, { 4888, 10, -4 }, { -1004, 10, -3 }, { 28313, 10, -4 }, { -33917, 10, -4 }, { 23342, 10, -4 }, { -35191, 10, -4 }, { -7769, 10, -4 }, { -20225, 10, -4 }, { -23499, 10, -4 }, { -1305, 10, -3 }, { 16638, 10, -4 }, { 29648, 10, -4 }, { 9555, 10, -4 }, { 38414, 10, -4 }, { 33496, 10, -4 }, { -44064, 10, -4 }, { -37516, 10, -4 }, { -28597, 10, -4 }, { -32951, 10, -4 }, { 2633, 10, -3 }, { 41389, 10, -4 }, { -49379, 10, -4 }, { 1743, 10, -4 }, { 16068, 10, -4 }, { 1875, 10, -4 }, { -8568, 10, -4 }, { -36016, 10, -4 }, { 31006, 10, -4 }, { 40402, 10, -4 }, { -4426, 10, -3 }, { -3235, 10, -3 }, { 49379, 10, -4 }, { 26168, 10, -4 }, { -46298, 10, -4 }, { 41567, 10, -4 }, { 14605, 10, -4 }, { 4447, 10, -4 }, { 14253, 10, -4 }, { 1864, 10, -4 }, { 15627, 10, -4 }, { -17716, 10, -4 }, { 12878, 10, -4 }, { 21973, 10, -4 }, { -4426, 10, -4 }, { 15898, 10, -4 }, { 22603, 10, -4 }, { 12436, 10, -4 }, { 31338, 10, -4 }, { -4867, 10, -4 }, { 25263, 10, -4 }, { 19911, 10, -4 }, { 3564, 10, -4 }, { 32983, 10, -4 }, { 25922, 10, -4 }, { 24965, 10, -4 }, { 3243, 10, -3 }, { 34534, 10, -4 }, { 38051, 10, -4 }, { 21349, 10, -4 }, { 12232, 10, -4 }, { -22135, 10, -4 }, { -13368, 10, -4 }, { -13297, 10, -4 }, { 18379, 10, -4 }, { 20953, 10, -4 }, { -9653, 10, -4 }, { 11112, 10, -4 }, { 17664, 10, -4 }, { 36124, 10, -4 }, { -10368, 10, -4 }, { 26283, 10, -4 }, { 21303, 10, -4 }, { 15368, 10, -4 }, { 329, 10, -3 }, { 38789, 10, -4 }, { 32076, 10, -4 }, { 35262, 10, -4 }, { 3861, 10, -3 }, { 44205, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 38, 38, 39, 40, 41, 42, 44, 45, 45, 46, 47, 47, 48, 48, 49, 50, 50, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 59, 60, 61, 61, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 73, 73, 74, 74, 78, 79, 80, 81, 82, 82, 83, 84, 85, 86, 90, 91, 92, 93 }, aid2 { 12, 14, 26, 16, 19, 17, 22, 17, 25, 20, 24, 21, 23, 29, 32, 20, 21, 30, 34, 23, 35, 31, 33, 36, 33, 38, 31, 45, 40, 44, 36, 39, 42, 41, 46, 47, 39, 41, 40, 42, 48, 44, 49, 50, 52, 51, 53, 54, 46, 55, 59, 49, 56, 56, 57, 61, 51, 57, 60, 54, 58, 55, 58, 62, 63, 64, 65, 66, 60, 67, 68, 62, 69, 70, 66, 67, 65, 69, 68, 70, 71, 71, 72, 72, 72, 78, 80, 79, 81, 83, 84, 85, 86, 90, 92, 88, 89, 88, 89, 91, 93, 94, 94 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 453, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07E3800000000000000000000001800000183060C183060 C1830400000040015400001E00000000000E88A198023208C2000400A80320F20C048200002000 00088801200C8808263688B11982300065E00108A80798F9F99FC0000200001000008000040000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C87H21NO6/c1-92-80(90)86-81(91)94-17-19-10-8-9-18 (15-19)16-93-79(89)78-82-70-60-52-43-36-27-25-23-22-24-26-28(23)40-41-35(25)37 (36)51-55(52)66-69(70)77-76(82)67-64-53-44-32(34-33(26)45-47(40)59-57(41)58(51 )73(66)84(86)74(59)68-56(45)46(34)54(53)65(67)75(68)85(77,84)86)30(24)39-38-29 (22)31(27)42-48(38)62-63(49(39)44)72(64)83(82,71(62)61(60)50(42)43)87(88-78,20 -11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JSEHSYLJBBIPRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 171, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1175.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C87H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1176.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C 4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C% 19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3 C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C 4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C% 19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3 C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 913, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1175.13688739" } }, count { heavy-atom 94, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }