PC-Compounds ::= { { id { id cid 45479870 }, 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 }, element { na, 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, 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, h, h, h, h }, charge { { aid 1, value 1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 39, 40, 40, 40, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 55, 55, 55 }, aid2 { 11, 14, 15, 15, 16, 16, 21, 19, 31, 22, 95, 26, 97, 42, 45, 36, 41, 119, 54, 54, 125, 126, 17, 19, 27, 18, 22, 20, 30, 18, 56, 57, 58, 59, 25, 60, 24, 33, 61, 23, 29, 62, 32, 63, 24, 34, 64, 65, 66, 28, 67, 68, 28, 31, 35, 69, 70, 71, 72, 73, 36, 37, 74, 32, 75, 40, 76, 77, 78, 79, 80, 81, 82, 83, 46, 84, 85, 38, 48, 86, 87, 41, 49, 88, 41, 42, 50, 89, 91, 92, 93, 90, 43, 94, 44, 52, 96, 47, 98, 99, 47, 51, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 53, 54, 115, 116, 117, 118, 55, 120, 121, 122, 123, 124 }, order { ionic, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, 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, 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 } }, stereo { tetrahedral { center 14, above 2, top 17, bottom 19, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 18, bottom 3, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 20, bottom 4, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 14, bottom 25, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 16, top 24, bottom 33, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 23, bottom 29, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 15, bottom 32, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 21, top 34, bottom 24, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 7, top 31, bottom 28, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 21, top 37, bottom 36, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 40, bottom 26, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 36, top 49, bottom 41, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 41, top 42, bottom 50, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 10, top 39, bottom 38, below 90, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 8, top 39, bottom 43, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 42, top 52, bottom 44, below 96, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 8, top 51, bottom 47, below 100, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 45, top 53, bottom 54, below 115, parity clockwise, 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 }, conformers { { x { { 0, 10, 0 }, { 112013, 10, -4 }, { 95263, 10, -4 }, { 86602, 10, -4 }, { 100263, 10, -4 }, { 121244, 10, -4 }, { 113923, 10, -4 }, { 25981, 10, -4 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 63306, 10, -4 }, { 108923, 10, -4 }, { 103923, 10, -4 }, { 95263, 10, -4 }, { 98923, 10, -4 }, { 95833, 10, -4 }, { 108923, 10, -4 }, { 95263, 10, -4 }, { 77942, 10, -4 }, { 112583, 10, -4 }, { 77942, 10, -4 }, { 86602, 10, -4 }, { 117583, 10, -4 }, { 108923, 10, -4 }, { 118434, 10, -4 }, { 117583, 10, -4 }, { 69282, 10, -4 }, { 103923, 10, -4 }, { 100263, 10, -4 }, { 112583, 10, -4 }, { 103923, 10, -4 }, { 69282, 10, -4 }, { 103923, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 91602, 10, -4 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 108923, 10, -4 }, { 866, 10, -3 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 92858, 10, -4 }, { 99571, 10, -4 }, { 92733, 10, -4 }, { 90169, 10, -4 }, { 101562, 10, -4 }, { 95263, 10, -4 }, { 85304, 10, -4 }, { 117953, 10, -4 }, { 72573, 10, -4 }, { 90588, 10, -4 }, { 82617, 10, -4 }, { 123689, 10, -4 }, { 119704, 10, -4 }, { 116518, 10, -4 }, { 12433, 10, -3 }, { 12035, 10, -3 }, { 119704, 10, -4 }, { 123689, 10, -4 }, { 74651, 10, -4 }, { 103923, 10, -4 }, { 94893, 10, -4 }, { 117953, 10, -4 }, { 107023, 10, -4 }, { 109292, 10, -4 }, { 100823, 10, -4 }, { 72382, 10, -4 }, { 63913, 10, -4 }, { 66182, 10, -4 }, { 99174, 10, -4 }, { 99174, 10, -4 }, { 71403, 10, -4 }, { 75388, 10, -4 }, { 46592, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 88503, 10, -4 }, { 86233, 10, -4 }, { 94702, 10, -4 }, { 33342, 10, -4 }, { 126613, 10, -4 }, { 2269, 10, -3 }, { 120123, 10, -4 }, { 2554, 10, -4 }, { 654, 10, -3 }, { 24682, 10, -4 }, { 103554, 10, -4 }, { 112023, 10, -4 }, { 114292, 10, -4 }, { 654, 10, -3 }, { 2554, 10, -4 }, { 57522, 10, -4 }, { 55252, 10, -4 }, { 63722, 10, -4 }, { 45762, 10, -4 }, { 51962, 10, -4 }, { 58162, 10, -4 }, { 28441, 10, -4 }, { 34641, 10, -4 }, { 40841, 10, -4 }, { 1732, 10, -3 }, { 1112, 10, -3 }, { 1732, 10, -3 }, { 23521, 10, -4 }, { 37932, 10, -4 }, { 28101, 10, -4 }, { 32087, 10, -4 }, { 32181, 10, -4 }, { 25981, 10, -4 }, { 19781, 10, -4 }, { 68676, 10, -4 }, { 57937, 10, -4 } }, y { { 128078, 10, -4 }, { 622, 10, -2 }, { 73078, 10, -4 }, { 78078, 10, -4 }, { 3769, 10, -3 }, { 68078, 10, -4 }, { 1403, 10, -3 }, { 93078, 10, -4 }, { 93078, 10, -4 }, { 93078, 10, -4 }, { 123078, 10, -4 }, { 108078, 10, -4 }, { 149278, 10, -4 }, { 5269, 10, -3 }, { 68078, 10, -4 }, { 83078, 10, -4 }, { 5269, 10, -3 }, { 622, 10, -2 }, { 4269, 10, -3 }, { 93078, 10, -4 }, { 83078, 10, -4 }, { 73078, 10, -4 }, { 93078, 10, -4 }, { 98078, 10, -4 }, { 3769, 10, -3 }, { 2269, 10, -3 }, { 496, 10, -2 }, { 2769, 10, -3 }, { 78078, 10, -4 }, { 88078, 10, -4 }, { 2769, 10, -3 }, { 83078, 10, -4 }, { 98078, 10, -4 }, { 98078, 10, -4 }, { 1403, 10, -3 }, { 83078, 10, -4 }, { 68078, 10, -4 }, { 78078, 10, -4 }, { 78078, 10, -4 }, { 2269, 10, -3 }, { 83078, 10, -4 }, { 83078, 10, -4 }, { 78078, 10, -4 }, { 83078, 10, -4 }, { 98078, 10, -4 }, { 5369, 10, -4 }, { 93078, 10, -4 }, { 63078, 10, -4 }, { 68078, 10, -4 }, { 68078, 10, -4 }, { 108078, 10, -4 }, { 68078, 10, -4 }, { 113078, 10, -4 }, { 113078, 10, -4 }, { 123078, 10, -4 }, { 51401, 10, -4 }, { 46524, 10, -4 }, { 6757, 10, -3 }, { 59679, 10, -4 }, { 4694, 10, -3 }, { 99278, 10, -4 }, { 87328, 10, -4 }, { 76178, 10, -4 }, { 89978, 10, -4 }, { 102828, 10, -4 }, { 102828, 10, -4 }, { 36613, 10, -4 }, { 43516, 10, -4 }, { 43703, 10, -4 }, { 47684, 10, -4 }, { 55496, 10, -4 }, { 21864, 10, -4 }, { 28766, 10, -4 }, { 74978, 10, -4 }, { 94278, 10, -4 }, { 3079, 10, -3 }, { 86178, 10, -4 }, { 92709, 10, -4 }, { 101178, 10, -4 }, { 103448, 10, -4 }, { 103448, 10, -4 }, { 101178, 10, -4 }, { 92709, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 62252, 10, -4 }, { 69155, 10, -4 }, { 74978, 10, -4 }, { 74978, 10, -4 }, { 86178, 10, -4 }, { 28059, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 87328, 10, -4 }, { 71178, 10, -4 }, { 74978, 10, -4 }, { 1403, 10, -3 }, { 84155, 10, -4 }, { 77252, 10, -4 }, { 102328, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 98904, 10, -4 }, { 92002, 10, -4 }, { 68448, 10, -4 }, { 59978, 10, -4 }, { 57709, 10, -4 }, { 68078, 10, -4 }, { 61878, 10, -4 }, { 68078, 10, -4 }, { 68078, 10, -4 }, { 61878, 10, -4 }, { 68078, 10, -4 }, { 114278, 10, -4 }, { 68078, 10, -4 }, { 61878, 10, -4 }, { 68078, 10, -4 }, { 96178, 10, -4 }, { 107252, 10, -4 }, { 114155, 10, -4 }, { 123078, 10, -4 }, { 129278, 10, -4 }, { 123078, 10, -4 }, { 152378, 10, -4 }, { 152378, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 14, 15, 16, 19, 20, 21, 22, 23, 26, 29, 31, 38, 39, 41, 42, 43, 45, 51 }, aid2 { 27, 2, 4, 60, 33, 62, 6, 34, 7, 37, 40, 49, 50, 10, 94, 52, 100, 53 } } } } } }, 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 { 133, 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 12 }, { 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 4 }, { 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 12 }, { 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 '00000371F07C3C200000000000000000000000000001200000002448 91000000000000000000001A00000800000D54A080020208000006008800A0D208000000002000 0008080100000811141600210022500005E0000F3003C8ECFCCE00000000000000000000000000 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S ,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1 5-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl] -2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate; hydrate" }, { 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S ,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-15-hydroxy-3, 10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4 -methyl-5-oxooctan-2-yl]-5-methyl-2-oxanyl]butanoate;hydrate" }, { 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[( 2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5- ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadi spiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl- 5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;hydrate" }, { 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S ,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3, 10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4 -methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;hydrate" }, { 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S ,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-oxidanyl-oxan-2-yl]-3,10,12-tri methyl-15-oxidanyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-4-methyl -3-oxidanyl-5-oxidanylidene-octan-2-yl]-5-methyl-oxan-2-yl]butanoate;hydrate" }, { 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 "sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S ,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1 5-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl] -2-hydroxy-4-keto-1,3-dimethyl-heptyl]-5-methyl-tetrahydropyran-2-yl]butyrate; hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C42H70O11.Na.H2O/c1-11-29(38(46)47)31-15-14-23(4) 36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42 (53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;;/h16,19,23-34,36-37,4 3-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);;1H2/q;+1;/p-1/t23-,24-,25+,26-, 27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GCVPRXBFNOZQIX-MMUBVBEESA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "790.48432198" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H71NaO12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "791.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3 )CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C (=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@ H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]" }, { 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 { 165, 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 "790.48432198" } }, count { heavy-atom 55, atom-chiral 18, atom-chiral-def 18, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }