PC-Compound ::= { id { id cid 73111 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 54, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60 }, aid2 { 35, 41, 36, 42, 35, 45, 36, 46, 33, 89, 34, 90, 37, 91, 38, 92, 39, 93, 40, 94, 31, 32, 49, 95, 50, 96, 59, 97, 60, 98, 61, 99, 62, 100, 61, 62, 22, 23, 25, 63, 24, 26, 64, 27, 43, 28, 44, 29, 47, 30, 48, 31, 41, 32, 42, 31, 49, 32, 50, 35, 37, 65, 36, 38, 66, 67, 68, 39, 69, 40, 70, 45, 71, 46, 72, 51, 52, 53, 75, 54, 76, 59, 73, 60, 74, 55, 77, 56, 78, 57, 58, 53, 79, 54, 80, 81, 82, 57, 61, 58, 62, 83, 84, 85, 86, 87, 88 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, 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, double, double, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 22, top 25, bottom 23, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 26, bottom 24, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 35, bottom 37, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 6, top 36, bottom 38, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 1, top 33, bottom 3, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 2, top 34, bottom 4, below 68, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 7, top 39, bottom 33, below 69, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 8, top 40, bottom 34, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 9, top 37, bottom 45, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 10, top 38, bottom 46, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 3, top 39, bottom 59, below 73, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 4, top 40, bottom 60, below 74, 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 }, conformers { { x { { 68645, 10, -4 }, { 103613, 10, -4 }, { 51326, 10, -4 }, { 120933, 10, -4 }, { 68877, 10, -4 }, { 103382, 10, -4 }, { 51673, 10, -4 }, { 120586, 10, -4 }, { 34238, 10, -4 }, { 138021, 10, -4 }, { 86129, 10, -4 }, { 86129, 10, -4 }, { 103613, 10, -4 }, { 68645, 10, -4 }, { 25405, 10, -4 }, { 146854, 10, -4 }, { 13011, 10, -3 }, { 42149, 10, -4 }, { 121392, 10, -4 }, { 50867, 10, -4 }, { 86129, 10, -4 }, { 86129, 10, -4 }, { 77469, 10, -4 }, { 9479, 10, -3 }, { 9479, 10, -3 }, { 77469, 10, -4 }, { 77469, 10, -4 }, { 9479, 10, -3 }, { 9479, 10, -3 }, { 77469, 10, -4 }, { 86129, 10, -4 }, { 86129, 10, -4 }, { 60159, 10, -4 }, { 1121, 10, -2 }, { 60043, 10, -4 }, { 112215, 10, -4 }, { 51557, 10, -4 }, { 120702, 10, -4 }, { 4284, 10, -3 }, { 129419, 10, -4 }, { 6853, 10, -3 }, { 103729, 10, -4 }, { 6853, 10, -3 }, { 103729, 10, -4 }, { 42724, 10, -4 }, { 129535, 10, -4 }, { 103729, 10, -4 }, { 6853, 10, -3 }, { 103729, 10, -4 }, { 6853, 10, -3 }, { 59469, 10, -4 }, { 11279, 10, -3 }, { 59469, 10, -4 }, { 11279, 10, -3 }, { 11279, 10, -3 }, { 59469, 10, -4 }, { 11279, 10, -3 }, { 59469, 10, -4 }, { 34007, 10, -4 }, { 138252, 10, -4 }, { 121431, 10, -4 }, { 50828, 10, -4 }, { 93491, 10, -4 }, { 93491, 10, -4 }, { 60231, 10, -4 }, { 112028, 10, -4 }, { 59972, 10, -4 }, { 112287, 10, -4 }, { 56962, 10, -4 }, { 126035, 10, -4 }, { 42912, 10, -4 }, { 134824, 10, -4 }, { 42652, 10, -4 }, { 129606, 10, -4 }, { 68602, 10, -4 }, { 103657, 10, -4 }, { 103657, 10, -4 }, { 68602, 10, -4 }, { 54112, 10, -4 }, { 118147, 10, -4 }, { 54112, 10, -4 }, { 118147, 10, -4 }, { 118147, 10, -4 }, { 54112, 10, -4 }, { 37937, 10, -4 }, { 29967, 10, -4 }, { 134322, 10, -4 }, { 142292, 10, -4 }, { 68948, 10, -4 }, { 103311, 10, -4 }, { 4634, 10, -3 }, { 125919, 10, -4 }, { 3431, 10, -3 }, { 137949, 10, -4 }, { 108947, 10, -4 }, { 63312, 10, -4 }, { 2, 10, 0 }, { 152259, 10, -4 }, { 135468, 10, -4 }, { 42125, 10, -4 } }, y { { -35346, 10, -4 }, { 35346, 10, -4 }, { -35546, 10, -4 }, { 35546, 10, -4 }, { -55345, 10, -4 }, { 55345, 10, -4 }, { -65544, 10, -4 }, { 65544, 10, -4 }, { -55745, 10, -4 }, { 55745, 10, -4 }, { -35, 10, -1 }, { 35, 10, -1 }, { -35346, 10, -4 }, { 35346, 10, -4 }, { -40846, 10, -4 }, { 40846, 10, -4 }, { -9725, 10, -4 }, { 9725, 10, -4 }, { 5241, 10, -4 }, { -5241, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -50445, 10, -4 }, { 50445, 10, -4 }, { -40446, 10, -4 }, { 40446, 10, -4 }, { -55545, 10, -4 }, { 55545, 10, -4 }, { -50645, 10, -4 }, { 50645, 10, -4 }, { -25347, 10, -4 }, { 25347, 10, -4 }, { -4653, 10, -4 }, { 4653, 10, -4 }, { -40646, 10, -4 }, { 40646, 10, -4 }, { -4653, 10, -4 }, { 4653, 10, -4 }, { -25347, 10, -4 }, { 25347, 10, -4 }, { -20208, 10, -4 }, { 20208, 10, -4 }, { -9792, 10, -4 }, { 9792, 10, -4 }, { -9792, 10, -4 }, { 9792, 10, -4 }, { -20208, 10, -4 }, { 20208, 10, -4 }, { -35746, 10, -4 }, { 35746, 10, -4 }, { -4758, 10, -4 }, { 4758, 10, -4 }, { -75, 10, -3 }, { 75, 10, -3 }, { -56645, 10, -4 }, { 56645, 10, -4 }, { -34246, 10, -4 }, { 34246, 10, -4 }, { -58583, 10, -4 }, { 58707, 10, -4 }, { -56845, 10, -4 }, { 47608, 10, -4 }, { -34446, 10, -4 }, { 34446, 10, -4 }, { 1546, 10, -4 }, { -1546, 10, -4 }, { 1546, 10, -4 }, { -1546, 10, -4 }, { -23329, 10, -4 }, { 23329, 10, -4 }, { -6671, 10, -4 }, { 6671, 10, -4 }, { -23329, 10, -4 }, { 23329, 10, -4 }, { -30951, 10, -4 }, { -31043, 10, -4 }, { 30951, 10, -4 }, { 31043, 10, -4 }, { -61544, 10, -4 }, { 61544, 10, -4 }, { -68706, 10, -4 }, { 68706, 10, -4 }, { -61945, 10, -4 }, { 61945, 10, -4 }, { -38508, 10, -4 }, { 38508, 10, -4 }, { -37809, 10, -4 }, { 37809, 10, -4 }, { -6604, 10, -4 }, { 15925, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 55, 56 }, aid2 { 63, 64, 27, 43, 28, 44, 29, 47, 30, 48, 41, 42, 49, 50, 5, 6, 1, 2, 7, 8, 9, 10, 51, 52, 53, 54, 59, 60, 55, 56, 57, 58, 53, 54, 57, 58 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 155, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 20 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 12 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371F07C3E000000000000000000000000000000000000003468C1 830000000000C15400001A00000800000D14B09803300E800006008802A0D20800020800242000 0888010608C81D363686351AA27960A5E0110FB987CAE8FC8EC000030000180000800006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)- 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]- 4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydroxy -10-oxo-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]- 9H-anthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-1 0-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-a nthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(9R)-9-[(9R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl) -3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen-9- yl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4- oxidanyl-10-oxidanylidene-9H-anthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hyd roxy-10-keto-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2 -yl]oxy-9H-anthracene-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-2 1-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60- 42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(2 8)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-, 25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "IPQVTOJGNYVQEO-KGFNBKMBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 862195644, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C42H38O20" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 86273912, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(= CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O) C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O )O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 348, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 862195644, 10, -6 } } }, count { heavy-atom 62, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 640 } }