PC-Compound ::= { id { id cid 6450271 }, 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 { o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 47, 47, 48, 48, 48, 50, 50, 51, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 55, 56, 56, 56, 57, 57 }, aid2 { 21, 26, 27, 28, 26, 29, 28, 30, 24, 91, 25, 92, 34, 48, 40, 106, 43, 111, 46, 49, 51, 49, 56, 123, 57, 124, 58, 125, 59, 126, 58, 59, 22, 41, 42, 23, 25, 32, 33, 22, 27, 60, 24, 61, 26, 62, 63, 28, 64, 29, 65, 66, 36, 67, 68, 37, 69, 31, 34, 70, 35, 39, 71, 72, 76, 77, 73, 74, 75, 40, 78, 38, 79, 80, 81, 82, 83, 84, 85, 86, 43, 45, 87, 46, 88, 89, 44, 90, 93, 94, 95, 96, 97, 98, 47, 99, 49, 100, 101, 102, 103, 104, 105, 50, 107, 108, 109, 110, 52, 112, 53, 55, 113, 54, 114, 54, 115, 116, 117, 118, 119, 120, 57, 58, 121, 59, 122 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 1, top 22, bottom 27, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 19, top 21, bottom 24, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 28, bottom 22, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 20, bottom 29, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 3, bottom 23, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 21, bottom 36, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 2, top 4, bottom 24, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 3, top 25, bottom 37, below 69, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 31, bottom 34, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 30, top 39, bottom 35, below 71, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 7, top 40, bottom 30, below 78, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 35, top 45, bottom 43, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 8, top 34, bottom 44, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 9, top 47, bottom 38, below 99, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 11, top 53, bottom 55, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 13, top 57, bottom 58, below 121, parity any, type tetrahedral }, tetrahedral { center 57, above 14, top 56, bottom 59, below 122, parity any, type tetrahedral }, planar { left 47, ltop 43, lbottom 107, right 50, rtop 112, rbottom 52, parity opposite, type planar }, planar { left 52, ltop 50, lbottom 114, right 54, rtop 117, rbottom 53, 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, 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 { { 83312, 10, -4 }, { 65991, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 117953, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 3269, 10, -3 }, { 58416, 10, -4 }, { 67076, 10, -4 }, { 41096, 10, -4 }, { 84397, 10, -4 }, { 49756, 10, -4 }, { 75737, 10, -4 }, { 65991, 10, -4 }, { 109292, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 100632, 10, -4 }, { 57331, 10, -4 }, { 109292, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 100632, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 119292, 10, -4 }, { 114292, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 75991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 5001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 58416, 10, -4 }, { 67076, 10, -4 }, { 49756, 10, -4 }, { 75737, 10, -4 }, { 80021, 10, -4 }, { 60622, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 51962, 10, -4 }, { 109292, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 51962, 10, -4 }, { 95263, 10, -4 }, { 5404, 10, -3 }, { 627, 10, -2 }, { 119292, 10, -4 }, { 119662, 10, -4 }, { 117392, 10, -4 }, { 108923, 10, -4 }, { 125492, 10, -4 }, { 119292, 10, -4 }, { 4538, 10, -3 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 94432, 10, -4 }, { 100632, 10, -4 }, { 106832, 10, -4 }, { 67596, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 3672, 10, -3 }, { 43301, 10, -4 }, { 117953, 10, -4 }, { 60431, 10, -4 }, { 51962, 10, -4 }, { 54231, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 }, { 65991, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 75991, 10, -4 }, { 82191, 10, -4 }, { 75991, 10, -4 }, { 77752, 10, -4 }, { 25981, 10, -4 }, { 57331, 10, -4 }, { 5001, 10, -3 }, { 5621, 10, -3 }, { 5001, 10, -3 }, { 74651, 10, -4 }, { 51771, 10, -4 }, { 866, 10, -3 }, { 4001, 10, -3 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 65777, 10, -4 }, { 74438, 10, -4 }, { 53047, 10, -4 }, { 72446, 10, -4 }, { 35726, 10, -4 }, { 89766, 10, -4 } }, y { { 712, 10, -2 }, { 512, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 62, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 114669, 10, -4 }, { 139669, 10, -4 }, { 124669, 10, -4 }, { 129669, 10, -4 }, { 139669, 10, -4 }, { 114669, 10, -4 }, { 812, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 7486, 10, -3 }, { 362, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 124669, 10, -4 }, { 129669, 10, -4 }, { 129669, 10, -4 }, { 124669, 10, -4 }, { 631, 10, -2 }, { 743, 10, -2 }, { 7595, 10, -3 }, { 7595, 10, -3 }, { 631, 10, -2 }, { 5, 10, 0 }, { 724, 10, -2 }, { 5, 10, 0 }, { 593, 10, -2 }, { 481, 10, -2 }, { 443, 10, -2 }, { 331, 10, -2 }, { 6, 10, 0 }, { 7176, 10, -3 }, { 8023, 10, -3 }, { 7796, 10, -3 }, { 662, 10, -2 }, { 724, 10, -2 }, { 331, 10, -2 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 45831, 10, -4 }, { 481, 10, -2 }, { 56569, 10, -4 }, { 412, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 27189, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 443, 10, -2 }, { 681, 10, -2 }, { 45, 10, -1 }, { 91569, 10, -4 }, { 893, 10, -2 }, { 80831, 10, -4 }, { 80831, 10, -4 }, { 893, 10, -2 }, { 91569, 10, -4 }, { 5, 10, -1 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 15, 10, -1 }, { 212, 10, -2 }, { 274, 10, -2 }, { 30831, 10, -4 }, { 543, 10, -2 }, { 0, 10, 0 }, { 2, 10, 0 }, { 262, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 16569, 10, -4 }, { 143, 10, -2 }, { 0, 10, 0 }, { 1451, 10, -4 }, { 1451, 10, -4 }, { 174, 10, -2 }, { 11569, 10, -4 }, { 31, 10, -2 }, { 831, 10, -4 }, { 120419, 10, -4 }, { 133919, 10, -4 }, { 111569, 10, -4 }, { 142769, 10, -4 }, { 127769, 10, -4 }, { 126569, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wavy, wavy }, aid1 { 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 34, 38, 40, 43, 51, 56, 57 }, aid2 { 1, 19, 5, 6, 1, 36, 4, 37, 4, 39, 7, 45, 8, 9, 55, 121, 122 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 123, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07E3E00000000000000000000000000000000000000244800 000000000000000000001E00000800000F3CF18007020803000600880028D28802000000200000 0808014800081B141600810027500007E0001F9003CBECFCCF0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino )-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyl-tetrahydropyran-2-yl]oxy-6 -methyl-tetrahydropyran-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo- 1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[[(2S,3R,4R,5S,6R)-4-(dimethylamin o)-3-hydroxy-5-[[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyl-2-oxanyl]oxy]-6-methyl-2 -oxanyl]oxy]-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-1 1,13-dien-7-yl]acetaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino )-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan- 2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13 -dien-7-yl]acetaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-bis(oxidanyl)butanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino )-6-methyl-3-oxidanyl-5-[(2R,5S,6R)-4,4,6-trimethyl-5-oxidanyl-oxan-2-yl]oxy-o xan-2-yl]oxy-5-methoxy-9,16-dimethyl-4,10-bis(oxidanyl)-2-oxidanylidene-1-oxac yclohexadeca-11,13-dien-7-yl]ethanal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(d imethylamino)-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyl-tetrahydropyra n-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-4,10-dihydroxy-2-keto-5-methoxy-9 ,16-dimethyl-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;tartaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)2 6(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47 -35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,2 8-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)/b11-10+,14-12+; /t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LCDBILLRZFJKMN-RKYMYSRXSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 849435814, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C40H67NO18" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 84995588, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C (C(O3)C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H]( CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]3CC([C@@H]([C@H](O3 )C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 289, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 849435814, 10, -6 } } }, count { heavy-atom 59, atom-chiral 17, atom-chiral-def 15, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 4 } }