PC-Compounds ::= { { id { id cid 16156411 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 36, 37, 38, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 55, 55, 56, 57, 57, 57, 58, 58, 59, 59, 60, 60, 60, 61, 62, 63, 64, 65, 65, 66, 67, 68, 69, 70, 72, 72, 72, 73, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 83, 84, 84, 86, 86, 86 }, aid2 { 37, 85, 86, 36, 74, 7, 8, 10, 11, 6, 9, 12, 16, 9, 13, 17, 8, 18, 19, 24, 36, 27, 37, 14, 20, 15, 21, 14, 22, 15, 23, 15, 28, 32, 29, 33, 25, 34, 26, 35, 25, 30, 26, 31, 28, 30, 29, 31, 57, 87, 88, 38, 39, 60, 89, 90, 42, 43, 40, 41, 33, 44, 45, 35, 46, 47, 91, 92, 40, 50, 41, 51, 48, 49, 48, 52, 49, 53, 52, 54, 53, 54, 50, 55, 51, 56, 58, 59, 61, 62, 63, 64, 65, 56, 66, 67, 72, 93, 94, 61, 63, 62, 64, 73, 95, 96, 66, 67, 68, 69, 68, 69, 70, 71, 70, 71, 71, 75, 97, 98, 76, 99, 100, 81, 82, 77, 78, 79, 80, 79, 101, 80, 102, 103, 104, 83, 105, 84, 106, 85, 107, 85, 108, 109, 110, 111 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 24, below 36, 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 }, conformers { { x { { 46492, 10, -4 }, { 145983, 10, -4 }, { 110492, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 62068, 10, -4 }, { 84758, 10, -4 }, { 93189, 10, -4 }, { 62066, 10, -4 }, { 88328, 10, -4 }, { 70889, 10, -4 }, { 79389, 10, -4 }, { 62068, 10, -4 }, { 79389, 10, -4 }, { 70729, 10, -4 }, { 70889, 10, -4 }, { 52968, 10, -4 }, { 102306, 10, -4 }, { 77012, 10, -4 }, { 97389, 10, -4 }, { 61909, 10, -4 }, { 88328, 10, -4 }, { 52968, 10, -4 }, { 103032, 10, -4 }, { 104751, 10, -4 }, { 66858, 10, -4 }, { 67975, 10, -4 }, { 8077, 10, -3 }, { 471, 10, -2 }, { 97389, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 52888, 10, -4 }, { 112329, 10, -4 }, { 113455, 10, -4 }, { 102061, 10, -4 }, { 56467, 10, -4 }, { 110386, 10, -4 }, { 56906, 10, -4 }, { 102749, 10, -4 }, { 42754, 10, -4 }, { 82552, 10, -4 }, { 37953, 10, -4 }, { 64681, 10, -4 }, { 42579, 10, -4 }, { 118262, 10, -4 }, { 101761, 10, -4 }, { 99229, 10, -4 }, { 35156, 10, -4 }, { 117503, 10, -4 }, { 90088, 10, -4 }, { 74725, 10, -4 }, { 35945, 10, -4 }, { 44894, 10, -4 }, { 127077, 10, -4 }, { 129321, 10, -4 }, { 110798, 10, -4 }, { 77114, 10, -4 }, { 30892, 10, -4 }, { 76676, 10, -4 }, { 8398, 10, -3 }, { 37273, 10, -4 }, { 6709, 10, -3 }, { 27387, 10, -4 }, { 47986, 10, -4 }, { 65085, 10, -4 }, { 2, 10, 0 }, { 56651, 10, -4 }, { 27112, 10, -4 }, { 56546, 10, -4 }, { 36743, 10, -4 }, { 115407, 10, -4 }, { 86961, 10, -4 }, { 119365, 10, -4 }, { 116219, 10, -4 }, { 974, 10, -2 }, { 109672, 10, -4 }, { 11312, 10, -3 }, { 103396, 10, -4 }, { 106543, 10, -4 }, { 119806, 10, -4 }, { 127796, 10, -4 }, { 128679, 10, -4 }, { 136669, 10, -4 }, { 13711, 10, -3 }, { 146424, 10, -4 }, { 108673, 10, -4 }, { 99757, 10, -4 }, { 61893, 10, -4 }, { 72375, 10, -4 }, { 102335, 10, -4 }, { 59181, 10, -4 }, { 116989, 10, -4 }, { 105823, 10, -4 }, { 71458, 10, -4 }, { 79172, 10, -4 }, { 121289, 10, -4 }, { 109422, 10, -4 }, { 83331, 10, -4 }, { 87204, 10, -4 }, { 104891, 10, -4 }, { 118604, 10, -4 }, { 98481, 10, -4 }, { 110587, 10, -4 }, { 114579, 10, -4 }, { 127522, 10, -4 }, { 128953, 10, -4 }, { 141896, 10, -4 }, { 152618, 10, -4 }, { 146698, 10, -4 }, { 14023, 10, -3 } }, y { { -1755, 10, -4 }, { 47407, 10, -4 }, { 28956, 10, -4 }, { 25108, 10, -4 }, { -4331, 10, -4 }, { 669, 10, -4 }, { 35098, 10, -4 }, { 29721, 10, -4 }, { -9335, 10, -4 }, { 16016, 10, -4 }, { 26084, 10, -4 }, { 669, 10, -4 }, { 10669, 10, -4 }, { 10669, 10, -4 }, { 15669, 10, -4 }, { -14746, 10, -4 }, { -4399, 10, -4 }, { 28514, 10, -4 }, { 42206, 10, -4 }, { 10877, 10, -4 }, { 31362, 10, -4 }, { -4678, 10, -4 }, { 15738, 10, -4 }, { 25913, 10, -4 }, { 18329, 10, -4 }, { 40408, 10, -4 }, { -18081, 10, -4 }, { -15818, 10, -4 }, { 7717, 10, -4 }, { 461, 10, -4 }, { 26154, 10, -4 }, { -20024, 10, -4 }, { -14816, 10, -4 }, { 25485, 10, -4 }, { 44353, 10, -4 }, { 34334, 10, -4 }, { -105, 10, -3 }, { -1266, 10, -4 }, { 4348, 10, -3 }, { -8349, 10, -4 }, { 28803, 10, -4 }, { -2614, 10, -3 }, { 2956, 10, -4 }, { -30125, 10, -4 }, { -15052, 10, -4 }, { 16857, 10, -4 }, { 43978, 10, -4 }, { -18041, 10, -4 }, { 21593, 10, -4 }, { 6414, 10, -4 }, { 43194, 10, -4 }, { -331, 10, -2 }, { -7158, 10, -4 }, { -25207, 10, -4 }, { 22651, 10, -4 }, { 32959, 10, -4 }, { 18765, 10, -4 }, { -43528, 10, -4 }, { 12234, 10, -4 }, { -24055, 10, -4 }, { -35074, 10, -4 }, { 4124, 10, -3 }, { -40266, 10, -4 }, { -12628, 10, -4 }, { -35211, 10, -4 }, { -57397, 10, -4 }, { -4302, 10, -4 }, { -4109, 10, -3 }, { -22782, 10, -4 }, { -51479, 10, -4 }, { -29227, 10, -4 }, { 927, 10, -3 }, { -26428, 10, -4 }, { 33569, 10, -4 }, { -1253, 10, -4 }, { -2487, 10, -3 }, { -8905, 10, -4 }, { -11343, 10, -4 }, { -1678, 10, -3 }, { -19597, 10, -4 }, { 43559, 10, -4 }, { 28191, 10, -4 }, { 48172, 10, -4 }, { 32804, 10, -4 }, { 42794, 10, -4 }, { 57397, 10, -4 }, { 28487, 10, -4 }, { 20649, 10, -4 }, { -19286, 10, -4 }, { -13713, 10, -4 }, { 40527, 10, -4 }, { 4525, 10, -4 }, { 19095, 10, -4 }, { 15066, 10, -4 }, { -27403, 10, -4 }, { -18379, 10, -4 }, { 731, 10, -3 }, { 7649, 10, -4 }, { -31454, 10, -4 }, { -20232, 10, -4 }, { -4957, 10, -4 }, { -14236, 10, -4 }, { -13002, 10, -4 }, { -24297, 10, -4 }, { 46893, 10, -4 }, { 21997, 10, -4 }, { 54366, 10, -4 }, { 2947, 10, -3 }, { 57124, 10, -4 }, { 63591, 10, -4 }, { 57671, 10, -4 } }, style { annotation { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 38, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 53, 54, 55, 55, 56, 58, 58, 59, 59, 61, 62, 63, 64, 65, 65, 66, 67, 68, 69, 70, 74, 74, 75, 75, 76, 76, 77, 78, 81, 82, 83, 84 }, aid2 { 16, 17, 36, 14, 20, 15, 21, 14, 22, 15, 23, 15, 28, 32, 29, 33, 25, 34, 26, 35, 25, 30, 26, 31, 28, 30, 29, 31, 38, 39, 42, 43, 40, 41, 33, 44, 45, 35, 46, 47, 40, 50, 41, 51, 48, 49, 48, 52, 49, 53, 52, 54, 53, 54, 50, 55, 51, 56, 58, 59, 61, 62, 63, 64, 65, 56, 66, 67, 61, 63, 62, 64, 66, 67, 68, 69, 68, 69, 70, 71, 70, 71, 71, 81, 82, 77, 78, 79, 80, 79, 80, 83, 84, 85, 85 } } } } } }, 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 { 476, 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 3 }, { 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 '00000371E07E3000000000000000000000001830000183060C103060 C1830608000000015400001E00000000000E0CE1980632C6C2000400A8023C73C4008208002022 00088801266C880C263284B19B80302064C01108E807B8C8C08FC0400200001000008080040000 200001000008000000'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 "5-[(4-methoxyphenyl)iminomethyl]pentatriacontacyclo[67.2.2 .16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28 .016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50. 039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahep taconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,3 3(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65 -carbaldehyde" }, { 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 "5-[(4-methoxyphenyl)iminomethyl]-65-pentatriacontacyclo[67 .2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.01 5,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038 ,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetr aheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28, 30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaen ecarboxaldehyde" }, { 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 "5-[(4-methoxyphenyl)iminomethyl]pentatriacontacyclo[67.2.2 .16,33.05,40.06,40.07,32.08,4 2.09,30.010,43.011,60.012,29 .013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52 .024,35.026,34.027,31.036,51 .038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62 .063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43 ),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45 ,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde" }, { 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 "5-[(4-methoxyphenyl)iminomethyl]pentatriacontacyclo[67.2.2 .16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28 .016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50. 039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahep taconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,3 3(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65 -carbaldehyde" }, { 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 "5-[(4-methoxyphenyl)iminomethyl]pentatriacontacyclo[67.2.2 .16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28 .016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50. 039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahep taconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,3 3(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65 -carbaldehyde" }, { 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 "5-[(4-methoxyphenyl)iminomethyl]pentatriacontacyclo[67.2.2 .16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28 .016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50. 039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahep taconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,3 3(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65 -carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C83H25NO2/c1-86-21-12-10-20(11-13-21)84-16-78-14- 2-4-18-6-8-19(9-7-18)5-3-15-79(17-85)82-72-58-50-39-31-24-22-23-25-30(24)43(50 )51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36 )42(34)53-45-38(29)49(40)63-67-55(45)65-61(53)71(57)80(78)70(56)60(52)64-54(44 )66(62(72)48(37)39)76(82)68-69(75(65)81(78,80)74(64)68)77(67)83(79,82)73(63)59 (51)58/h6-13,16-17H,2-5,14-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LKZYZDUWLILOJL-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 { 158, 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 "1067.188529040" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C83H25NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1068.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C% 11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C %18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C% 236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C% 11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C %18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C% 236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4" }, { 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 { 387, 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 "1067.188529040" } }, count { heavy-atom 86, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }