PC-Compounds ::= { { id { id cid 16153098 }, 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, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 70, 70, 71, 71, 72, 72, 73, 74, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 85, 85, 86, 86, 87, 87, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 106, 107, 107, 108, 108, 112, 113, 114 }, aid2 { 64, 91, 65, 92, 66, 93, 67, 94, 68, 95, 69, 96, 64, 65, 66, 67, 68, 69, 100, 106, 101, 107, 102, 108, 109, 148, 110, 149, 111, 150, 109, 110, 111, 26, 28, 31, 34, 25, 29, 32, 35, 27, 30, 33, 36, 29, 40, 46, 28, 41, 47, 30, 42, 48, 64, 67, 65, 68, 66, 69, 37, 38, 37, 39, 38, 39, 43, 49, 45, 50, 44, 51, 43, 44, 45, 43, 52, 44, 53, 45, 54, 56, 58, 55, 59, 57, 60, 55, 61, 56, 62, 57, 63, 58, 61, 59, 63, 60, 62, 70, 71, 72, 76, 77, 78, 73, 74, 75, 73, 79, 74, 80, 75, 81, 82, 84, 83, 80, 82, 79, 83, 81, 84, 85, 86, 87, 88, 89, 90, 88, 89, 88, 90, 89, 90, 97, 115, 116, 98, 117, 118, 99, 119, 120, 100, 121, 122, 101, 123, 124, 102, 125, 126, 103, 127, 128, 104, 129, 130, 105, 131, 132, 133, 134, 135, 136, 137, 138, 109, 139, 140, 110, 141, 142, 111, 143, 144, 112, 113, 112, 114, 113, 114, 145, 146, 147 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 22, above 26, top 28, bottom 31, below 34, parity any, type tetrahedral }, tetrahedral { center 23, above 25, top 29, bottom 32, below 35, parity any, type tetrahedral }, tetrahedral { center 24, above 27, top 30, bottom 33, below 36, parity any, type tetrahedral }, tetrahedral { center 25, above 23, top 29, bottom 40, below 46, parity any, type tetrahedral }, tetrahedral { center 26, above 22, top 28, bottom 41, below 47, parity any, type tetrahedral }, tetrahedral { center 27, above 24, top 30, bottom 42, below 48, parity any, type tetrahedral }, tetrahedral { center 28, above 22, top 26, bottom 64, below 67, parity any, type tetrahedral }, tetrahedral { center 29, above 23, top 25, bottom 65, below 68, parity any, type tetrahedral }, tetrahedral { center 30, above 24, top 27, bottom 66, below 69, 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, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150 }, conformers { { x { { 12422, 10, -3 }, { 86444, 10, -4 }, { 47066, 10, -4 }, { 128114, 10, -4 }, { 108014, 10, -4 }, { 84192, 10, -4 }, { 109057, 10, -4 }, { 103632, 10, -4 }, { 62066, 10, -4 }, { 118983, 10, -4 }, { 93582, 10, -4 }, { 74682, 10, -4 }, { 147136, 10, -4 }, { 135297, 10, -4 }, { 116802, 10, -4 }, { 159047, 10, -4 }, { 49601, 10, -4 }, { 42066, 10, -4 }, { 158716, 10, -4 }, { 60045, 10, -4 }, { 57066, 10, -4 }, { 102749, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 84758, 10, -4 }, { 99229, 10, -4 }, { 62068, 10, -4 }, { 109388, 10, -4 }, { 93189, 10, -4 }, { 62066, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 110386, 10, -4 }, { 70889, 10, -4 }, { 70889, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 102306, 10, -4 }, { 82552, 10, -4 }, { 62068, 10, -4 }, { 104751, 10, -4 }, { 8077, 10, -3 }, { 70729, 10, -4 }, { 77012, 10, -4 }, { 94154, 10, -4 }, { 52968, 10, -4 }, { 112371, 10, -4 }, { 61909, 10, -4 }, { 61909, 10, -4 }, { 112329, 10, -4 }, { 74725, 10, -4 }, { 52968, 10, -4 }, { 104084, 10, -4 }, { 66858, 10, -4 }, { 52888, 10, -4 }, { 113455, 10, -4 }, { 85212, 10, -4 }, { 471, 10, -2 }, { 118262, 10, -4 }, { 52888, 10, -4 }, { 64681, 10, -4 }, { 114221, 10, -4 }, { 94421, 10, -4 }, { 57066, 10, -4 }, { 118781, 10, -4 }, { 99693, 10, -4 }, { 73159, 10, -4 }, { 77358, 10, -4 }, { 56906, 10, -4 }, { 42579, 10, -4 }, { 89967, 10, -4 }, { 42754, 10, -4 }, { 44894, 10, -4 }, { 101761, 10, -4 }, { 56651, 10, -4 }, { 37953, 10, -4 }, { 67118, 10, -4 }, { 90088, 10, -4 }, { 35945, 10, -4 }, { 96428, 10, -4 }, { 47986, 10, -4 }, { 35156, 10, -4 }, { 36743, 10, -4 }, { 37273, 10, -4 }, { 27387, 10, -4 }, { 2, 10, 0 }, { 27112, 10, -4 }, { 30892, 10, -4 }, { 129053, 10, -4 }, { 77233, 10, -4 }, { 42066, 10, -4 }, { 136469, 10, -4 }, { 117334, 10, -4 }, { 95153, 10, -4 }, { 139051, 10, -4 }, { 76, 10, -1 }, { 47066, 10, -4 }, { 143025, 10, -4 }, { 126737, 10, -4 }, { 106027, 10, -4 }, { 143884, 10, -4 }, { 6679, 10, -3 }, { 42066, 10, -4 }, { 148398, 10, -4 }, { 142172, 10, -4 }, { 127464, 10, -4 }, { 153883, 10, -4 }, { 58812, 10, -4 }, { 47066, 10, -4 }, { 146688, 10, -4 }, { 138, 10, -1 }, { 127428, 10, -4 }, { 130013, 10, -4 }, { 123187, 10, -4 }, { 71041, 10, -4 }, { 75847, 10, -4 }, { 37316, 10, -4 }, { 37316, 10, -4 }, { 136927, 10, -4 }, { 132717, 10, -4 }, { 120567, 10, -4 }, { 117506, 10, -4 }, { 93281, 10, -4 }, { 93784, 10, -4 }, { 138092, 10, -4 }, { 144917, 10, -4 }, { 82192, 10, -4 }, { 77386, 10, -4 }, { 51815, 10, -4 }, { 51815, 10, -4 }, { 145375, 10, -4 }, { 137928, 10, -4 }, { 131449, 10, -4 }, { 12498, 10, -3 }, { 104363, 10, -4 }, { 104448, 10, -4 }, { 144844, 10, -4 }, { 138019, 10, -4 }, { 70159, 10, -4 }, { 62249, 10, -4 }, { 37316, 10, -4 }, { 37316, 10, -4 }, { 152535, 10, -4 }, { 140198, 10, -4 }, { 122052, 10, -4 }, { 165246, 10, -4 }, { 48837, 10, -4 }, { 35866, 10, -4 } }, y { { -8717, 10, -4 }, { 1235, 10, -3 }, { -19413, 10, -4 }, { -17284, 10, -4 }, { 39749, 10, -4 }, { -7343, 10, -4 }, { -345, 10, -4 }, { 14485, 10, -4 }, { -28074, 10, -4 }, { -28958, 10, -4 }, { 43118, 10, -4 }, { -19125, 10, -4 }, { 2596, 10, -4 }, { 36188, 10, -4 }, { 643, 10, -4 }, { 612, 10, -4 }, { 27927, 10, -4 }, { 23888, 10, -4 }, { 17929, 10, -4 }, { 14109, 10, -4 }, { 15228, 10, -4 }, { -9766, 10, -4 }, { 2369, 10, -3 }, { -5749, 10, -4 }, { 3368, 10, -3 }, { -19459, 10, -4 }, { -749, 10, -4 }, { -17662, 10, -4 }, { 28303, 10, -4 }, { -10753, 10, -4 }, { -957, 10, -4 }, { 14598, 10, -4 }, { -749, 10, -4 }, { -2684, 10, -4 }, { 24666, 10, -4 }, { -16164, 10, -4 }, { 9459, 10, -4 }, { -6095, 10, -4 }, { 9251, 10, -4 }, { 27096, 10, -4 }, { -27557, 10, -4 }, { 9251, 10, -4 }, { 16911, 10, -4 }, { -17235, 10, -4 }, { 14251, 10, -4 }, { 40789, 10, -4 }, { -28644, 10, -4 }, { -5817, 10, -4 }, { -25543, 10, -4 }, { 29944, 10, -4 }, { -21441, 10, -4 }, { 24067, 10, -4 }, { -34518, 10, -4 }, { 1432, 10, -3 }, { -31922, 10, -4 }, { 3899, 10, -3 }, { -16233, 10, -4 }, { 42935, 10, -4 }, { -34139, 10, -4 }, { 6299, 10, -4 }, { 15439, 10, -4 }, { 24736, 10, -4 }, { -31543, 10, -4 }, { -8908, 10, -4 }, { 18379, 10, -4 }, { -19413, 10, -4 }, { -1896, 10, -3 }, { 35203, 10, -4 }, { -9241, 10, -4 }, { -40865, 10, -4 }, { 42063, 10, -4 }, { -1647, 10, -3 }, { -42719, 10, -4 }, { 27386, 10, -4 }, { -26625, 10, -4 }, { 4256, 10, -3 }, { -42508, 10, -4 }, { 1538, 10, -4 }, { -43118, 10, -4 }, { 41776, 10, -4 }, { -8576, 10, -4 }, { -26325, 10, -4 }, { -36629, 10, -4 }, { 20176, 10, -4 }, { -30645, 10, -4 }, { 39822, 10, -4 }, { -14046, 10, -4 }, { -572, 10, -3 }, { -24199, 10, -4 }, { 10816, 10, -4 }, { 38, 10, -4 }, { 16244, 10, -4 }, { -10753, 10, -4 }, { -128, 10, -2 }, { 41494, 10, -4 }, { -5061, 10, -4 }, { 229, 10, -4 }, { 26168, 10, -4 }, { -2093, 10, -4 }, { -5949, 10, -4 }, { 40267, 10, -4 }, { -2398, 10, -4 }, { 8983, 10, -4 }, { 30062, 10, -4 }, { 6567, 10, -4 }, { 11994, 10, -4 }, { 29658, 10, -4 }, { 4058, 10, -4 }, { 9175, 10, -4 }, { 24033, 10, -4 }, { 15228, 10, -4 }, { 2132, 10, -3 }, { 7843, 10, -4 }, { 21104, 10, -4 }, { 6163, 10, -4 }, { 2046, 10, -4 }, { 1656, 10, -3 }, { 10201, 10, -4 }, { -6768, 10, -4 }, { -14739, 10, -4 }, { -18983, 10, -4 }, { -7865, 10, -4 }, { 46785, 10, -4 }, { 35297, 10, -4 }, { -10972, 10, -4 }, { 985, 10, -4 }, { -5896, 10, -4 }, { -178, 10, -3 }, { 25852, 10, -4 }, { 32211, 10, -4 }, { -6078, 10, -4 }, { 1892, 10, -4 }, { -11686, 10, -4 }, { -2418, 10, -4 }, { 44297, 10, -4 }, { 34321, 10, -4 }, { -8371, 10, -4 }, { 3597, 10, -4 }, { 15109, 10, -4 }, { 10992, 10, -4 }, { 35267, 10, -4 }, { 34284, 10, -4 }, { 10553, 10, -4 }, { 2582, 10, -4 }, { 23381, 10, -4 }, { 2045, 10, -4 }, { 24193, 10, -4 }, { 731, 10, -4 }, { 3408, 10, -3 }, { 23888, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, 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 }, aid1 { 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 40, 41, 41, 42, 42, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 70, 70, 71, 71, 72, 72, 73, 74, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 82, 83, 84, 85, 85, 86, 86, 87, 87, 106, 106, 107, 107, 108, 108 }, aid2 { 34, 35, 36, 46, 47, 48, 67, 68, 66, 37, 38, 37, 39, 38, 39, 43, 49, 45, 50, 44, 51, 43, 44, 45, 43, 52, 44, 53, 45, 54, 56, 58, 55, 59, 57, 60, 55, 61, 56, 62, 57, 63, 58, 61, 59, 63, 60, 62, 70, 71, 72, 76, 77, 78, 73, 74, 75, 73, 79, 74, 80, 75, 81, 82, 84, 83, 80, 82, 79, 83, 81, 84, 85, 86, 87, 88, 89, 90, 88, 89, 88, 90, 89, 90, 112, 113, 112, 114, 113, 114 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 459, 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 "2021.10.14" }, value ival 21 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 18 }, { 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 "2021.10.14" }, value binary '00000371F07C3E00000000000000000000001830000183060C183060 C183060C000000015400001A00000800000E04A09802300EC0000600880220D208000208002020 000088010608880D27368C311A827820A5E0150AA807CAE8FC8FC0000208001000008000041000 200001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C93H36O21/c94-22(95)4-1-7-109-79(100)91-82(103)11 2-13-10-106-19-16-20-18-21(17-19)108-12-15-114-84(105)93(81(102)111-9-3-6-24(9 8)99)87-69-51-42-33-27-29-25-28-26-30(27)36-41-32(26)37-43-34(28)40-31(25)38-4 4(35(29)42)53(69)59-46(38)55-49(40)67-52(43)58-47(37)56-50(41)68-54-45(36)39(3 3)48-57(51)72(87)63-66-77-64-61(74(59)89(77,87)93)70(55)85(67,91)88(91)73(58)6 2-65(76(64)88)78(66)90(75(63)60(48)54)86(68,71(56)62)92(90,83(104)113-14-11-10 7-20)80(101)110-8-2-5-23(96)97/h16-18H,1-15H2,(H,94,95)(H,96,97)(H,98,99)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JRWAWRADOSSEEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 109, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1488.17490815" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C93H36O21" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1489.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15= C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C( =C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12) C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O )OCCCC(=O)O)C(=O)OCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15= C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C( =C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12) C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O )OCCCC(=O)O)C(=O)OCCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 297, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1488.17490815" } }, count { heavy-atom 114, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }