PC-Compounds ::= { { id { id cid 44376267 }, 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 }, element { cl, s, s, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, 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, 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, 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 }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 41, 41, 41, 42, 42, 43, 43, 43, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 58, 58, 58, 59, 59, 62, 63, 64, 65, 66, 67, 68, 68, 69, 69, 70, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 79 }, aid2 { 29, 31, 38, 29, 53, 32, 35, 44, 57, 50, 59, 39, 40, 44, 50, 60, 61, 62, 63, 28, 39, 41, 32, 33, 43, 30, 40, 46, 34, 35, 47, 42, 60, 121, 45, 61, 125, 55, 62, 135, 56, 63, 136, 64, 68, 65, 69, 66, 70, 67, 71, 29, 32, 80, 81, 31, 35, 82, 83, 84, 36, 44, 85, 37, 50, 86, 48, 49, 87, 51, 52, 88, 89, 90, 91, 42, 45, 92, 93, 94, 54, 95, 96, 97, 98, 58, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 122, 123, 124, 59, 60, 126, 57, 61, 127, 128, 129, 130, 131, 132, 133, 134, 64, 65, 66, 67, 137, 138, 70, 72, 71, 73, 74, 75, 76, 139, 77, 140, 78, 141, 79, 142, 78, 143, 79, 144, 145, 146 }, order { single, single, single, single, single, double, double, single, single, single, single, double, double, double, double, double, 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, double, single, double, single, double, 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, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 28, above 16, top 29, bottom 32, below 80, parity any, type tetrahedral }, tetrahedral { center 29, above 2, top 3, bottom 28, below 81, parity any, type tetrahedral }, tetrahedral { center 30, above 18, top 31, bottom 35, below 82, parity any, type tetrahedral }, tetrahedral { center 33, above 17, top 36, bottom 44, below 85, parity any, type tetrahedral }, tetrahedral { center 34, above 19, top 37, bottom 50, below 86, parity any, type tetrahedral }, tetrahedral { center 42, above 20, top 39, bottom 54, below 95, parity any, type tetrahedral }, tetrahedral { center 45, above 21, top 40, bottom 58, below 99, parity any, type tetrahedral }, tetrahedral { center 55, above 22, top 59, bottom 60, below 126, parity any, type tetrahedral }, tetrahedral { center 56, above 23, top 57, bottom 61, below 127, 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 }, conformers { { x { { 136501, 10, -4 }, { 31561, 10, -4 }, { 15945, 10, -4 }, { 14102, 10, -4 }, { 3791, 10, -3 }, { 54893, 10, -4 }, { 31634, 10, -4 }, { 0, 10, 0 }, { 74962, 10, -4 }, { 43055, 10, -4 }, { 33673, 10, -4 }, { 2567, 10, -4 }, { 85683, 10, -4 }, { 45522, 10, -4 }, { 6915, 10, -3 }, { 13268, 10, -4 }, { 28178, 10, -4 }, { 59722, 10, -4 }, { 53148, 10, -4 }, { 6273, 10, -4 }, { 76988, 10, -4 }, { 28602, 10, -4 }, { 79588, 10, -4 }, { 24324, 10, -4 }, { 8511, 10, -3 }, { 39104, 10, -4 }, { 103528, 10, -4 }, { 22798, 10, -4 }, { 25534, 10, -4 }, { 49893, 10, -4 }, { 40063, 10, -4 }, { 2372, 10, -3 }, { 35568, 10, -4 }, { 48553, 10, -4 }, { 47753, 10, -4 }, { 30304, 10, -4 }, { 55001, 10, -4 }, { 24824, 10, -4 }, { 9978, 10, -4 }, { 68224, 10, -4 }, { 657, 10, -3 }, { 1301, 10, -3 }, { 20198, 10, -4 }, { 44893, 10, -4 }, { 74251, 10, -4 }, { 63335, 10, -4 }, { 63137, 10, -4 }, { 35034, 10, -4 }, { 20308, 10, -4 }, { 39024, 10, -4 }, { 51605, 10, -4 }, { 64844, 10, -4 }, { 7609, 10, -4 }, { 16041, 10, -4 }, { 19073, 10, -4 }, { 71607, 10, -4 }, { 64217, 10, -4 }, { 83202, 10, -4 }, { 22104, 10, -4 }, { 9304, 10, -4 }, { 76065, 10, -4 }, { 35992, 10, -4 }, { 78359, 10, -4 }, { 33853, 10, -4 }, { 86339, 10, -4 }, { 41243, 10, -4 }, { 95548, 10, -4 }, { 22184, 10, -4 }, { 9309, 10, -3 }, { 29574, 10, -4 }, { 102299, 10, -4 }, { 12211, 10, -4 }, { 91651, 10, -4 }, { 27503, 10, -4 }, { 110707, 10, -4 }, { 9904, 10, -4 }, { 99915, 10, -4 }, { 17602, 10, -4 }, { 109507, 10, -4 }, { 28971, 10, -4 }, { 23594, 10, -4 }, { 49893, 10, -4 }, { 35002, 10, -4 }, { 42303, 10, -4 }, { 29427, 10, -4 }, { 54715, 10, -4 }, { 2737, 10, -3 }, { 57106, 10, -4 }, { 20242, 10, -4 }, { 20647, 10, -4 }, { 29406, 10, -4 }, { 11174, 10, -4 }, { 2417, 10, -4 }, { 1966, 10, -4 }, { 11683, 10, -4 }, { 23934, 10, -4 }, { 1525, 10, -3 }, { 16461, 10, -4 }, { 79923, 10, -4 }, { 57554, 10, -4 }, { 65574, 10, -4 }, { 69116, 10, -4 }, { 63424, 10, -4 }, { 69331, 10, -4 }, { 62851, 10, -4 }, { 40497, 10, -4 }, { 37968, 10, -4 }, { 29572, 10, -4 }, { 20117, 10, -4 }, { 14111, 10, -4 }, { 20499, 10, -4 }, { 45773, 10, -4 }, { 49499, 10, -4 }, { 57436, 10, -4 }, { 65937, 10, -4 }, { 70947, 10, -4 }, { 63752, 10, -4 }, { 11033, 10, -4 }, { 244, 10, -3 }, { 4184, 10, -4 }, { 216, 10, -4 }, { 10133, 10, -4 }, { 17921, 10, -4 }, { 2195, 10, -3 }, { 83161, 10, -4 }, { 18786, 10, -4 }, { 77643, 10, -4 }, { 6985, 10, -3 }, { 60954, 10, -4 }, { 80439, 10, -4 }, { 88752, 10, -4 }, { 85966, 10, -4 }, { 16196, 10, -4 }, { 23984, 10, -4 }, { 29929, 10, -4 }, { 85297, 10, -4 }, { 47151, 10, -4 }, { 9631, 10, -3 }, { 7677, 10, -4 }, { 85914, 10, -4 }, { 32133, 10, -4 }, { 116389, 10, -4 }, { 3988, 10, -4 }, { 99129, 10, -4 }, { 16298, 10, -4 }, { 114469, 10, -4 } }, y { { 84349, 10, -4 }, { 76484, 10, -4 }, { 81629, 10, -4 }, { 106776, 10, -4 }, { 57852, 10, -4 }, { 123341, 10, -4 }, { 46017, 10, -4 }, { 80443, 10, -4 }, { 69094, 10, -4 }, { 13317, 10, -3 }, { 30832, 10, -4 }, { 47264, 10, -4 }, { 106776, 10, -4 }, { 51841, 10, -4 }, { 13284, 10, -3 }, { 91051, 10, -4 }, { 112991, 10, -4 }, { 7122, 10, -3 }, { 51194, 10, -4 }, { 64184, 10, -4 }, { 94082, 10, -4 }, { 55546, 10, -4 }, { 119018, 10, -4 }, { 36009, 10, -4 }, { 144892, 10, -4 }, { 22536, 10, -4 }, { 137097, 10, -4 }, { 94082, 10, -4 }, { 84464, 10, -4 }, { 69382, 10, -4 }, { 7122, 10, -3 }, { 10404, 10, -3 }, { 119728, 10, -4 }, { 42312, 10, -4 }, { 59614, 10, -4 }, { 12823, 10, -3 }, { 34668, 10, -4 }, { 69094, 10, -4 }, { 81103, 10, -4 }, { 76484, 10, -4 }, { 98476, 10, -4 }, { 71574, 10, -4 }, { 119018, 10, -4 }, { 123341, 10, -4 }, { 84464, 10, -4 }, { 61895, 10, -4 }, { 51655, 10, -4 }, { 137041, 10, -4 }, { 127922, 10, -4 }, { 3928, 10, -3 }, { 25262, 10, -4 }, { 36429, 10, -4 }, { 87152, 10, -4 }, { 62044, 10, -4 }, { 52515, 10, -4 }, { 112991, 10, -4 }, { 119728, 10, -4 }, { 80007, 10, -4 }, { 42985, 10, -4 }, { 54654, 10, -4 }, { 10404, 10, -3 }, { 48809, 10, -4 }, { 128942, 10, -4 }, { 39041, 10, -4 }, { 134968, 10, -4 }, { 32304, 10, -4 }, { 13107, 10, -3 }, { 26241, 10, -4 }, { 150919, 10, -4 }, { 19504, 10, -4 }, { 147021, 10, -4 }, { 23237, 10, -4 }, { 161235, 10, -4 }, { 9296, 10, -4 }, { 153169, 10, -4 }, { 13079, 10, -4 }, { 167576, 10, -4 }, { 6062, 10, -4 }, { 163516, 10, -4 }, { 94654, 10, -4 }, { 78575, 10, -4 }, { 75582, 10, -4 }, { 67637, 10, -4 }, { 77001, 10, -4 }, { 120585, 10, -4 }, { 43002, 10, -4 }, { 122768, 10, -4 }, { 40499, 10, -4 }, { 73271, 10, -4 }, { 64512, 10, -4 }, { 64917, 10, -4 }, { 102629, 10, -4 }, { 103079, 10, -4 }, { 94323, 10, -4 }, { 65517, 10, -4 }, { 123965, 10, -4 }, { 122754, 10, -4 }, { 11407, 10, -3 }, { 86968, 10, -4 }, { 59655, 10, -4 }, { 56114, 10, -4 }, { 64134, 10, -4 }, { 45462, 10, -4 }, { 51942, 10, -4 }, { 57849, 10, -4 }, { 134107, 10, -4 }, { 142503, 10, -4 }, { 139974, 10, -4 }, { 13412, 10, -3 }, { 127732, 10, -4 }, { 121725, 10, -4 }, { 27367, 10, -4 }, { 1943, 10, -3 }, { 23156, 10, -4 }, { 30326, 10, -4 }, { 37522, 10, -4 }, { 42532, 10, -4 }, { 92321, 10, -4 }, { 90577, 10, -4 }, { 81984, 10, -4 }, { 6551, 10, -3 }, { 60165, 10, -4 }, { 56136, 10, -4 }, { 63924, 10, -4 }, { 9351, 10, -3 }, { 58708, 10, -4 }, { 111572, 10, -4 }, { 12232, 10, -3 }, { 114457, 10, -4 }, { 74457, 10, -4 }, { 77243, 10, -4 }, { 85557, 10, -4 }, { 41106, 10, -4 }, { 37077, 10, -4 }, { 61603, 10, -4 }, { 116601, 10, -4 }, { 34184, 10, -4 }, { 124917, 10, -4 }, { 27466, 10, -4 }, { 163586, 10, -4 }, { 5172, 10, -4 }, { 150687, 10, -4 }, { 11222, 10, -4 }, { 173726, 10, -4 }, { 0, 10, 0 }, { 167233, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 33, 34, 42, 45, 55, 56, 64, 65, 68, 68, 69, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, aid2 { 64, 68, 65, 69, 66, 70, 67, 71, 32, 3, 31, 36, 37, 54, 58, 22, 23, 66, 67, 70, 72, 71, 73, 74, 75, 76, 77, 78, 79, 78, 79 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 223, 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 18 }, { 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 4 }, { 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 7 }, { 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 '00000371F07FFC006400000000000000000000000000000000003C78 81000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C008281243712 3008D8A1B874D80A60FEE0D1B197208866B600F8C8C71000000800000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[11,24-diisopropyl-2,4,12,15,17,25,28-heptamethyl-27-met hylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,2 2-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinox aline-2-carboxamide;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2,4,12,15,17,25,28-heptamethyl-27-(methylthio)-3,6,10,1 3,16,19,23,26-octaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2- yl)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl ]-2-quinoxalinecarboxamide;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl -3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbony lamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan- 7-yl]quinoxaline-2-carboxamide;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10 ,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino) -9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]qu inoxaline-2-carboxamide;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10 ,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2- ylcarbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]n onacosan-7-yl]quinoxaline-2-carboxamide;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12 ,15,17,25,28-heptamethyl-27-(methylthio)-20-(quinoxaline-2-carbonylamino)-9,22 -dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxa line-2-carboxamide;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C52H66N12O12S2.ClH/c1-26(2)39-50(73)75-23-37(60-4 3(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(6)47(70)64(10)41-49(72)63 (9)40(27(3)4)51(74)76-24-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67 )55-28(5)46(69)61(7)38(48(71)62(39)8)25-78(12)52(41)77-11;/h13-22,26-29,36-41, 52H,23-25H2,1-12H3,(H3-,55,56,59,60,65,66,67,68);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFOAYOTXEFAKAS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1150.4131357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C52H67ClN12O12S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1151.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2C[S+](C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=N C4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6= CC=CC=C6N=C5)C)C)SC)C)C.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2C[S+](C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=N C4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6= CC=CC=C6N=C5)C)C)SC)C)C.[Cl-]" }, { 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 { 328, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1150.4131357" } }, count { heavy-atom 79, 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 2, tautomers -1 } } }