PC-Compounds ::= { { id { id cid 21584522 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 37, 38, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 46, 46, 46, 47, 48, 48, 48, 49, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 60, 61, 61, 61, 62, 63, 63, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 68, 69, 69, 69, 70, 70, 70, 71, 71, 72, 72, 72, 73, 73 }, aid2 { 31, 47, 29, 92, 39, 52, 39, 45, 57, 47, 50, 65, 50, 70, 136, 71, 137, 72, 138, 73, 139, 74, 140, 75, 141, 76, 142, 77, 143, 74, 75, 76, 77, 26, 33, 37, 28, 35, 41, 49, 60, 111, 55, 56, 61, 26, 28, 30, 32, 27, 78, 31, 34, 36, 29, 79, 31, 39, 33, 80, 81, 82, 35, 40, 83, 84, 42, 85, 86, 43, 38, 87, 38, 88, 89, 90, 44, 91, 93, 94, 95, 96, 97, 98, 45, 99, 45, 46, 48, 49, 50, 51, 53, 100, 101, 54, 102, 103, 104, 105, 106, 107, 55, 58, 108, 56, 59, 109, 110, 112, 113, 114, 115, 116, 62, 117, 60, 63, 64, 62, 118, 119, 66, 67, 120, 68, 121, 122, 123, 124, 69, 125, 126, 68, 127, 128, 129, 130, 131, 71, 74, 132, 75, 133, 73, 76, 134, 77, 135 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, 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 } }, stereo { tetrahedral { center 25, above 26, top 28, bottom 30, below 32, parity any, type tetrahedral }, tetrahedral { center 26, above 21, top 25, bottom 27, below 78, parity any, type tetrahedral }, tetrahedral { center 27, above 26, top 31, bottom 34, below 36, parity any, type tetrahedral }, tetrahedral { center 28, above 22, top 25, bottom 29, below 79, parity any, type tetrahedral }, tetrahedral { center 29, above 2, top 28, bottom 31, below 39, parity any, type tetrahedral }, tetrahedral { center 31, above 1, top 27, bottom 29, below 82, parity any, type tetrahedral }, tetrahedral { center 46, above 44, top 48, bottom 49, below 50, parity any, type tetrahedral }, tetrahedral { center 53, above 48, top 55, bottom 58, below 108, parity any, type tetrahedral }, tetrahedral { center 70, above 9, top 71, bottom 74, below 132, parity any, type tetrahedral }, tetrahedral { center 71, above 10, top 70, bottom 75, below 133, parity any, type tetrahedral }, tetrahedral { center 72, above 11, top 73, bottom 76, below 134, parity any, type tetrahedral }, tetrahedral { center 73, above 12, top 72, bottom 77, below 135, 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 }, conformers { { x { { 53374, 10, -4 }, { 66049, 10, -4 }, { 73481, 10, -4 }, { 71402, 10, -4 }, { 67074, 10, -4 }, { 66246, 10, -4 }, { 49056, 10, -4 }, { 36295, 10, -4 }, { 128284, 10, -4 }, { 136945, 10, -4 }, { 128284, 10, -4 }, { 136945, 10, -4 }, { 110964, 10, -4 }, { 154265, 10, -4 }, { 110964, 10, -4 }, { 154265, 10, -4 }, { 119624, 10, -4 }, { 145605, 10, -4 }, { 119624, 10, -4 }, { 145605, 10, -4 }, { 2911, 10, -3 }, { 59905, 10, -4 }, { 31182, 10, -4 }, { 502, 10, -2 }, { 44507, 10, -4 }, { 38253, 10, -4 }, { 41141, 10, -4 }, { 5365, 10, -3 }, { 56539, 10, -4 }, { 40656, 10, -4 }, { 50284, 10, -4 }, { 47874, 10, -4 }, { 26222, 10, -4 }, { 44232, 10, -4 }, { 57016, 10, -4 }, { 34887, 10, -4 }, { 22856, 10, -4 }, { 25744, 10, -4 }, { 6397, 10, -3 }, { 44985, 10, -4 }, { 69415, 10, -4 }, { 3754, 10, -3 }, { 63271, 10, -4 }, { 5124, 10, -3 }, { 60382, 10, -4 }, { 48149, 10, -4 }, { 56465, 10, -4 }, { 5766, 10, -3 }, { 39239, 10, -4 }, { 43609, 10, -4 }, { 49773, 10, -4 }, { 80912, 10, -4 }, { 622, 10, -2 }, { 36149, 10, -4 }, { 5911, 10, -3 }, { 40689, 10, -4 }, { 76855, 10, -4 }, { 69492, 10, -4 }, { 26208, 10, -4 }, { 23145, 10, -4 }, { 58122, 10, -4 }, { 67508, 10, -4 }, { 19392, 10, -4 }, { 13053, 10, -4 }, { 6054, 10, -3 }, { 75112, 10, -4 }, { 925, 10, -3 }, { 6058, 10, -4 }, { 7329, 10, -3 }, { 128284, 10, -4 }, { 136945, 10, -4 }, { 128284, 10, -4 }, { 136945, 10, -4 }, { 119624, 10, -4 }, { 145605, 10, -4 }, { 119624, 10, -4 }, { 145605, 10, -4 }, { 34104, 10, -4 }, { 59715, 10, -4 }, { 46419, 10, -4 }, { 38245, 10, -4 }, { 56349, 10, -4 }, { 2389, 10, -3 }, { 20397, 10, -4 }, { 48049, 10, -4 }, { 49706, 10, -4 }, { 36803, 10, -4 }, { 19038, 10, -4 }, { 17381, 10, -4 }, { 21595, 10, -4 }, { 3892, 10, -3 }, { 70198, 10, -4 }, { 71331, 10, -4 }, { 75312, 10, -4 }, { 67499, 10, -4 }, { 32933, 10, -4 }, { 33392, 10, -4 }, { 42148, 10, -4 }, { 69335, 10, -4 }, { 57984, 10, -4 }, { 63724, 10, -4 }, { 45166, 10, -4 }, { 45625, 10, -4 }, { 54381, 10, -4 }, { 76764, 10, -4 }, { 8552, 10, -3 }, { 85061, 10, -4 }, { 6716, 10, -3 }, { 65301, 10, -4 }, { 60399, 10, -4 }, { 27189, 10, -4 }, { 40365, 10, -4 }, { 34624, 10, -4 }, { 75566, 10, -4 }, { 8292, 10, -3 }, { 78144, 10, -4 }, { 754, 10, -2 }, { 61319, 10, -4 }, { 5349, 10, -3 }, { 21371, 10, -4 }, { 1121, 10, -3 }, { 60864, 10, -4 }, { 66732, 10, -4 }, { 60216, 10, -4 }, { 78259, 10, -4 }, { 8092, 10, -3 }, { 5115, 10, -4 }, { 0, 10, 0 }, { 79386, 10, -4 }, { 7216, 10, -3 }, { 67194, 10, -4 }, { 122915, 10, -4 }, { 142314, 10, -4 }, { 133654, 10, -4 }, { 142314, 10, -4 }, { 122915, 10, -4 }, { 142314, 10, -4 }, { 122915, 10, -4 }, { 142314, 10, -4 }, { 105594, 10, -4 }, { 159634, 10, -4 }, { 105594, 10, -4 }, { 159634, 10, -4 } }, y { { 2155, 10, -3 }, { 41096, 10, -4 }, { 34405, 10, -4 }, { 24624, 10, -4 }, { 85999, 10, -4 }, { 996, 10, -3 }, { 72725, 10, -4 }, { 74293, 10, -4 }, { 32427, 10, -4 }, { 57427, 10, -4 }, { 83702, 10, -4 }, { 108702, 10, -4 }, { 42427, 10, -4 }, { 47427, 10, -4 }, { 93702, 10, -4 }, { 98702, 10, -4 }, { 57427, 10, -4 }, { 32427, 10, -4 }, { 108702, 10, -4 }, { 83702, 10, -4 }, { 43836, 10, -4 }, { 53842, 10, -4 }, { 8874, 10, -3 }, { 116073, 10, -4 }, { 48839, 10, -4 }, { 41893, 10, -4 }, { 33004, 10, -4 }, { 46896, 10, -4 }, { 38006, 10, -4 }, { 59196, 10, -4 }, { 3106, 10, -3 }, { 64675, 10, -4 }, { 52726, 10, -4 }, { 23493, 10, -4 }, { 62732, 10, -4 }, { 26057, 10, -4 }, { 3689, 10, -3 }, { 28, 10, -1 }, { 31315, 10, -4 }, { 73565, 10, -4 }, { 56932, 10, -4 }, { 16062, 10, -4 }, { 69678, 10, -4 }, { 80511, 10, -4 }, { 78568, 10, -4 }, { 90022, 10, -4 }, { 12039, 10, -4 }, { 93112, 10, -4 }, { 94562, 10, -4 }, { 81112, 10, -4 }, { 4608, 10, -4 }, { 27714, 10, -4 }, { 102022, 10, -4 }, { 104072, 10, -4 }, { 111533, 10, -4 }, { 112982, 10, -4 }, { 8392, 10, -3 }, { 108888, 10, -4 }, { 104047, 10, -4 }, { 9459, 10, -3 }, { 122201, 10, -4 }, { 118706, 10, -4 }, { 111842, 10, -4 }, { 92272, 10, -4 }, { 73327, 10, -4 }, { 1252, 10, -2 }, { 109758, 10, -4 }, { 99908, 10, -4 }, { 135033, 10, -4 }, { 42427, 10, -4 }, { 47427, 10, -4 }, { 93702, 10, -4 }, { 98702, 10, -4 }, { 47427, 10, -4 }, { 42427, 10, -4 }, { 98702, 10, -4 }, { 93702, 10, -4 }, { 37286, 10, -4 }, { 45607, 10, -4 }, { 61482, 10, -4 }, { 64907, 10, -4 }, { 29771, 10, -4 }, { 58471, 10, -4 }, { 50601, 10, -4 }, { 18607, 10, -4 }, { 26404, 10, -4 }, { 20161, 10, -4 }, { 41776, 10, -4 }, { 3398, 10, -3 }, { 23393, 10, -4 }, { 74854, 10, -4 }, { 45704, 10, -4 }, { 51036, 10, -4 }, { 58848, 10, -4 }, { 62829, 10, -4 }, { 2021, 10, -3 }, { 11454, 10, -4 }, { 11913, 10, -4 }, { 68389, 10, -4 }, { 8692, 10, -3 }, { 91823, 10, -4 }, { 8756, 10, -4 }, { 0, 10, 0 }, { 459, 10, -4 }, { 23106, 10, -4 }, { 23565, 10, -4 }, { 32322, 10, -4 }, { 98303, 10, -4 }, { 111857, 10, -4 }, { 117597, 10, -4 }, { 83996, 10, -4 }, { 119174, 10, -4 }, { 114272, 10, -4 }, { 77856, 10, -4 }, { 82631, 10, -4 }, { 89985, 10, -4 }, { 107008, 10, -4 }, { 127513, 10, -4 }, { 126322, 10, -4 }, { 117717, 10, -4 }, { 86352, 10, -4 }, { 67136, 10, -4 }, { 73651, 10, -4 }, { 79518, 10, -4 }, { 119858, 10, -4 }, { 127371, 10, -4 }, { 114378, 10, -4 }, { 9859, 10, -3 }, { 136163, 10, -4 }, { 141129, 10, -4 }, { 133903, 10, -4 }, { 39327, 10, -4 }, { 50527, 10, -4 }, { 90602, 10, -4 }, { 101802, 10, -4 }, { 29327, 10, -4 }, { 60527, 10, -4 }, { 80602, 10, -4 }, { 111802, 10, -4 }, { 45527, 10, -4 }, { 44327, 10, -4 }, { 96802, 10, -4 }, { 95602, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy }, aid1 { 23, 23, 25, 26, 27, 28, 29, 31, 32, 32, 35, 40, 43, 44, 46, 49, 53, 54, 59, 59, 60, 63, 64, 67, 70, 71, 72, 73 }, aid2 { 49, 60, 30, 21, 34, 22, 2, 1, 35, 40, 43, 44, 45, 45, 50, 54, 48, 59, 60, 63, 64, 67, 68, 68, 9, 10, 11, 12 } } } } } }, 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 { 182, 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 23 }, { 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 10 }, { 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 16 }, { 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 '00000371F07FBE00000000000000000000000000000162C580003060 C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122 200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A00005080060408 14A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3-dihydroxybutanedioic acid;methyl 11-acetoxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3. 1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-met hyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10 -carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10- diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hy droxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca -2,4,6,13-tetraene-10-carboxylic acid methyl ester;2,3-dihydroxybutanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3-dihydroxybutanedioic acid;methyl 11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12. 3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10 -hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.0 2,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3-dihydroxybutanedioic acid;methyl 11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12. 3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-m ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene- 10-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3-bis(oxidanyl)butanedioic acid;methyl 11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12. 3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-5-methoxy-8-methyl-10-ox idanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene -10-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-acetoxy-4-(12-carbomethoxy-16-ethyl-1,10-diazatetracycl o[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-12-ethyl-10-hydroxy -5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4, 6,13-tetraene-10-carboxylic acid methyl ester;tartaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6 ,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5) 47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)5 6-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H 3;2*1-2,5-6H,(H,7,8)(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CILBMBUYJCWATM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1078.42704051" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C53H66N4O20" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1079.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78 CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O )O.C(C(C(=O)O)O)(C(=O)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 "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78 CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O )O.C(C(C(=O)O)O)(C(=O)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 { 364, 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 "1078.42704051" } }, count { heavy-atom 77, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }