PC-Compounds ::= { { id { id cid 16760141 }, 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 }, element { o, o, 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, 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, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 11, 17, 11, 21, 12, 26, 14, 27, 10, 65, 19, 73, 27, 9, 46, 23, 12, 15, 20, 13, 18, 19, 47, 14, 48, 49, 16, 50, 24, 27, 51, 17, 52, 53, 28, 54, 23, 55, 56, 25, 57, 26, 31, 22, 29, 58, 23, 30, 59, 25, 60, 32, 61, 62, 33, 63, 64, 34, 35, 66, 67, 68, 36, 69, 70, 71, 72, 37, 74, 40, 75, 76, 77, 78, 41, 79, 38, 42, 39, 80, 81, 41, 43, 82, 44, 45, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 2, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 24, bottom 27, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 16, bottom 28, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 12, bottom 25, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 22, bottom 29, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 30, bottom 23, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 38, top 43, bottom 41, below 82, parity counterclockwise, type tetrahedral }, planar { left 9, ltop -1, lbottom 8, right 23, rtop 18, rbottom 22, parity same, type planar }, planar { left 20, ltop 10, lbottom 26, right 31, rtop 69, rbottom 36, parity opposite, type planar }, planar { left 29, ltop 21, lbottom 35, right 34, rtop 75, rbottom 40, parity opposite, type planar }, planar { left 33, ltop 28, lbottom 74, right 37, rtop 42, rbottom 38, parity opposite, type planar }, planar { left 36, ltop 31, lbottom 79, right 41, rtop 84, rbottom 39, parity opposite, type planar } }, 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 }, conformers { { x { { 84692, 10, -4 }, { 84692, 10, -4 }, { 46731, 10, -4 }, { 58711, 10, -4 }, { 4139, 10, -3 }, { 25587, 10, -4 }, { 68711, 10, -4 }, { 58711, 10, -4 }, { 58711, 10, -4 }, { 5005, 10, -3 }, { 76031, 10, -4 }, { 4268, 10, -3 }, { 67371, 10, -4 }, { 67371, 10, -4 }, { 5005, 10, -3 }, { 76031, 10, -4 }, { 84692, 10, -4 }, { 67371, 10, -4 }, { 33848, 10, -4 }, { 58711, 10, -4 }, { 84692, 10, -4 }, { 76031, 10, -4 }, { 67371, 10, -4 }, { 40831, 10, -4 }, { 32948, 10, -4 }, { 56619, 10, -4 }, { 58711, 10, -4 }, { 93352, 10, -4 }, { 93352, 10, -4 }, { 76031, 10, -4 }, { 67371, 10, -4 }, { 23802, 10, -4 }, { 93352, 10, -4 }, { 93352, 10, -4 }, { 102012, 10, -4 }, { 76031, 10, -4 }, { 102012, 10, -4 }, { 102012, 10, -4 }, { 93352, 10, -4 }, { 102012, 10, -4 }, { 84692, 10, -4 }, { 110672, 10, -4 }, { 93352, 10, -4 }, { 102012, 10, -4 }, { 110672, 10, -4 }, { 5005, 10, -3 }, { 36536, 10, -4 }, { 61265, 10, -4 }, { 6525, 10, -3 }, { 6001, 10, -3 }, { 5005, 10, -3 }, { 80016, 10, -4 }, { 72046, 10, -4 }, { 92053, 10, -4 }, { 6525, 10, -3 }, { 61265, 10, -4 }, { 34263, 10, -4 }, { 90061, 10, -4 }, { 81401, 10, -4 }, { 39968, 10, -4 }, { 62783, 10, -4 }, { 5661, 10, -3 }, { 95472, 10, -4 }, { 99458, 10, -4 }, { 40314, 10, -4 }, { 69831, 10, -4 }, { 76031, 10, -4 }, { 82231, 10, -4 }, { 70472, 10, -4 }, { 21295, 10, -4 }, { 18131, 10, -4 }, { 26309, 10, -4 }, { 2, 10, 0 }, { 87982, 10, -4 }, { 87982, 10, -4 }, { 105112, 10, -4 }, { 107381, 10, -4 }, { 98912, 10, -4 }, { 76031, 10, -4 }, { 108118, 10, -4 }, { 104132, 10, -4 }, { 98721, 10, -4 }, { 96643, 10, -4 }, { 84692, 10, -4 }, { 107572, 10, -4 }, { 116042, 10, -4 }, { 113772, 10, -4 }, { 99552, 10, -4 }, { 93352, 10, -4 }, { 87152, 10, -4 }, { 95812, 10, -4 }, { 102012, 10, -4 }, { 108212, 10, -4 }, { 113772, 10, -4 }, { 116042, 10, -4 }, { 107572, 10, -4 }, { 4695, 10, -3 }, { 44681, 10, -4 }, { 5315, 10, -3 } }, y { { -2874, 10, -4 }, { -12874, 10, -4 }, { 52874, 10, -4 }, { 12126, 10, -4 }, { 32126, 10, -4 }, { 45004, 10, -4 }, { 22126, 10, -4 }, { -37874, 10, -4 }, { -27874, 10, -4 }, { 37126, 10, -4 }, { -7874, 10, -4 }, { 43796, 10, -4 }, { -2874, 10, -4 }, { 7126, 10, -4 }, { 27126, 10, -4 }, { 12126, 10, -4 }, { 7126, 10, -4 }, { -12874, 10, -4 }, { 39369, 10, -4 }, { 42126, 10, -4 }, { -22874, 10, -4 }, { -27874, 10, -4 }, { -22874, 10, -4 }, { 23573, 10, -4 }, { 29529, 10, -4 }, { 51844, 10, -4 }, { 22126, 10, -4 }, { 12126, 10, -4 }, { -27874, 10, -4 }, { -37874, 10, -4 }, { 37126, 10, -4 }, { 25486, 10, -4 }, { 22126, 10, -4 }, { -37874, 10, -4 }, { -22874, 10, -4 }, { 42126, 10, -4 }, { 27126, 10, -4 }, { 37126, 10, -4 }, { 42126, 10, -4 }, { -42874, 10, -4 }, { 37126, 10, -4 }, { 22126, 10, -4 }, { 52126, 10, -4 }, { -52874, 10, -4 }, { -37874, 10, -4 }, { -42874, 10, -4 }, { 4967, 10, -3 }, { -1798, 10, -4 }, { -87, 10, -2 }, { 2876, 10, -4 }, { 18626, 10, -4 }, { 16875, 10, -4 }, { 16875, 10, -4 }, { 2876, 10, -4 }, { -7048, 10, -4 }, { -13951, 10, -4 }, { 45555, 10, -4 }, { -19774, 10, -4 }, { -30974, 10, -4 }, { 17433, 10, -4 }, { 52504, 10, -4 }, { 58044, 10, -4 }, { 63, 10, -2 }, { 13202, 10, -4 }, { 38232, 10, -4 }, { -37874, 10, -4 }, { -44074, 10, -4 }, { -37874, 10, -4 }, { 31757, 10, -4 }, { 31156, 10, -4 }, { 22979, 10, -4 }, { 19815, 10, -4 }, { 42315, 10, -4 }, { 25226, 10, -4 }, { -40974, 10, -4 }, { -28244, 10, -4 }, { -19774, 10, -4 }, { -17505, 10, -4 }, { 48326, 10, -4 }, { 36049, 10, -4 }, { 42952, 10, -4 }, { 45226, 10, -4 }, { -45974, 10, -4 }, { 30926, 10, -4 }, { 16756, 10, -4 }, { 19026, 10, -4 }, { 27495, 10, -4 }, { 52126, 10, -4 }, { 58326, 10, -4 }, { 52126, 10, -4 }, { -52874, 10, -4 }, { -59074, 10, -4 }, { -52874, 10, -4 }, { -43244, 10, -4 }, { -34774, 10, -4 }, { -32505, 10, -4 }, { -37505, 10, -4 }, { -45974, 10, -4 }, { -48244, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 10, 11, 12, 14, 15, 17, 19, 21, 22, 39 }, aid2 { 5, 2, 47, 50, 51, 54, 6, 29, 30, 43 } } } } } }, 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 { 134, 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 9 }, { 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 2 }, { 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 3 }, { 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 '00000371F07E3C000000000000000000000000000001200000002448 80000000000040000000001E00040800000D5CA18002020800100600A80320F208000000002000 0008080130000819141600210022500005E0000FB003CAECECCE80000000000000000000000000 000000000000000000'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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6 '-[(E)-1,3-dimethylbut-1-enyl]-21,24-dihydroxy-4'-methoxyimino-5 ',11,13,22-tetramethyl-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentac osa-10,14,16,22-tetraene-6,2'-tetrahydropyran]-2-one" }, { 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 "(1R,4S,4'Z,5'S,6R,6 'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5 ',11,13,22-tetramethyl-6 '-[(E)-4-methylpent-2-en-2-yl]-2-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020 ,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]one" }, { 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 "(1R,4S,4'Z,5'S,6R ,6'S,8R,10E,13R,14E,16E,20< I>R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11 ,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-tri oxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-t etraene-6,2'-oxane]-2-one" }, { 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 "(1R,4S,4'Z,5'S,6R,6 'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5 ',11,13,22-tetramethyl-6 '-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24 ]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" }, { 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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4 '-methoxyimino-5',11,13,22-tetramethyl-6 '-[(E)-4-methylpent-2-en-2-yl]-21,24-bis(oxidanyl)spiro[3,7,19-trioxatetracycl o[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one" }, { 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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6 '-[(E)-1,3-dimethylbut-1-enyl]-21,24-dihydroxy-5',11,13,22-tetramethyl-4 '-methyloximino-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10, 14,16,22-tetraene-6,2'-tetrahydropyran]-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-3 6(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16 -30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-2 0H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+, 36-,37+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YZBLFMPOMVTDJY-CBYMMZEQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 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 "639.37711765" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H53NO8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "639.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4 C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@ H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/C O5)O)O)C)/C" }, { 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 { 116, 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 "639.37711765" } }, count { heavy-atom 46, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }