PC-Compounds ::= { { id { id cid 16218503 }, 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, 35, 35, 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 { 34, 41, 36, 42, 34, 45, 36, 46, 33, 89, 35, 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, 34, 37, 65, 67, 36, 38, 66, 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 23, bottom 25, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 26, bottom 24, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 34, bottom 37, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 1, top 3, bottom 33, below 67, parity any, type tetrahedral }, tetrahedral { center 35, above 6, top 36, bottom 38, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 2, top 35, 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 35, 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 { { 104454, 10, -4 }, { 68671, 10, -4 }, { 121774, 10, -4 }, { 5135, 10, -3 }, { 104454, 10, -4 }, { 68671, 10, -4 }, { 121774, 10, -4 }, { 5135, 10, -3 }, { 139095, 10, -4 }, { 3403, 10, -3 }, { 86967, 10, -4 }, { 86158, 10, -4 }, { 69488, 10, -4 }, { 103636, 10, -4 }, { 147755, 10, -4 }, { 25369, 10, -4 }, { 42697, 10, -4 }, { 130428, 10, -4 }, { 51241, 10, -4 }, { 121883, 10, -4 }, { 8662, 10, -3 }, { 86504, 10, -4 }, { 95338, 10, -4 }, { 77787, 10, -4 }, { 78018, 10, -4 }, { 95106, 10, -4 }, { 95453, 10, -4 }, { 77671, 10, -4 }, { 78134, 10, -4 }, { 94991, 10, -4 }, { 86851, 10, -4 }, { 86273, 10, -4 }, { 113114, 10, -4 }, { 113114, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 121774, 10, -4 }, { 5135, 10, -3 }, { 130435, 10, -4 }, { 4269, 10, -3 }, { 104454, 10, -4 }, { 68671, 10, -4 }, { 104215, 10, -4 }, { 6891, 10, -3 }, { 130435, 10, -4 }, { 4269, 10, -3 }, { 69018, 10, -4 }, { 104107, 10, -4 }, { 69257, 10, -4 }, { 103868, 10, -4 }, { 113454, 10, -4 }, { 5967, 10, -3 }, { 113334, 10, -4 }, { 5979, 10, -3 }, { 60017, 10, -4 }, { 113108, 10, -4 }, { 60137, 10, -4 }, { 112987, 10, -4 }, { 139095, 10, -4 }, { 3403, 10, -3 }, { 51318, 10, -4 }, { 121806, 10, -4 }, { 93932, 10, -4 }, { 79193, 10, -4 }, { 107745, 10, -4 }, { 6001, 10, -3 }, { 113114, 10, -4 }, { 6538, 10, -3 }, { 116405, 10, -4 }, { 45981, 10, -4 }, { 130435, 10, -4 }, { 4269, 10, -3 }, { 130435, 10, -4 }, { 4269, 10, -3 }, { 104071, 10, -4 }, { 69053, 10, -4 }, { 69018, 10, -4 }, { 104107, 10, -4 }, { 118848, 10, -4 }, { 54277, 10, -4 }, { 118655, 10, -4 }, { 5447, 10, -3 }, { 54816, 10, -4 }, { 118308, 10, -4 }, { 13511, 10, -3 }, { 14308, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 104454, 10, -4 }, { 68671, 10, -4 }, { 127144, 10, -4 }, { 45981, 10, -4 }, { 139095, 10, -4 }, { 3403, 10, -3 }, { 64192, 10, -4 }, { 108933, 10, -4 }, { 153124, 10, -4 }, { 2, 10, 0 }, { 42745, 10, -4 }, { 135821, 10, -4 } }, y { { 35141, 10, -4 }, { -35141, 10, -4 }, { 35141, 10, -4 }, { -35141, 10, -4 }, { 55141, 10, -4 }, { -55141, 10, -4 }, { 65141, 10, -4 }, { -65141, 10, -4 }, { 55141, 10, -4 }, { -55141, 10, -4 }, { 34998, 10, -4 }, { -34998, 10, -4 }, { 35546, 10, -4 }, { -35546, 10, -4 }, { 40141, 10, -4 }, { -40141, 10, -4 }, { 10233, 10, -4 }, { -10233, 10, -4 }, { -4833, 10, -4 }, { 4833, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 9899, 10, -4 }, { -9899, 10, -4 }, { 10099, 10, -4 }, { -10099, 10, -4 }, { 19898, 10, -4 }, { -19898, 10, -4 }, { 20099, 10, -4 }, { -20099, 10, -4 }, { 24998, 10, -4 }, { -24998, 10, -4 }, { 50141, 10, -4 }, { 40141, 10, -4 }, { -50141, 10, -4 }, { -40141, 10, -4 }, { 55141, 10, -4 }, { -55141, 10, -4 }, { 50141, 10, -4 }, { -50141, 10, -4 }, { 25141, 10, -4 }, { -25141, 10, -4 }, { 445, 10, -3 }, { -445, 10, -3 }, { 40141, 10, -4 }, { -40141, 10, -4 }, { 4857, 10, -4 }, { -4857, 10, -4 }, { 25548, 10, -4 }, { -25548, 10, -4 }, { 19898, 10, -4 }, { -19898, 10, -4 }, { 9483, 10, -4 }, { -9483, 10, -4 }, { 10099, 10, -4 }, { -10099, 10, -4 }, { 20515, 10, -4 }, { -20515, 10, -4 }, { 35141, 10, -4 }, { -35141, 10, -4 }, { 5166, 10, -4 }, { -5166, 10, -4 }, { 665, 10, -4 }, { -665, 10, -4 }, { 47041, 10, -4 }, { -56341, 10, -4 }, { 33941, 10, -4 }, { -43241, 10, -4 }, { 58241, 10, -4 }, { -58241, 10, -4 }, { 56341, 10, -4 }, { -56341, 10, -4 }, { 33941, 10, -4 }, { -33941, 10, -4 }, { -1749, 10, -4 }, { 1749, 10, -4 }, { -1343, 10, -4 }, { 1343, 10, -4 }, { 22957, 10, -4 }, { -22957, 10, -4 }, { 63, 10, -2 }, { -63, 10, -2 }, { 23697, 10, -4 }, { -23697, 10, -4 }, { 30392, 10, -4 }, { 30392, 10, -4 }, { -30392, 10, -4 }, { -30392, 10, -4 }, { 61341, 10, -4 }, { -61341, 10, -4 }, { 68241, 10, -4 }, { -68241, 10, -4 }, { 61341, 10, -4 }, { -61341, 10, -4 }, { 38769, 10, -4 }, { -38769, 10, -4 }, { 37041, 10, -4 }, { -37041, 10, -4 }, { 16433, 10, -4 }, { -7174, 10, -4 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wavy, wedge-down, 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, 1, 6, 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 "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 { 155, 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 20 }, { 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 12 }, { 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 9 }, { 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 '00000371F07C3E000000000000000000000000000000000000003468 C1830000000000C15400001A00000800000D14B09803300E800006008802A0D208000208002420 000888010608C81D363686351AA27960A5E0110FB987CAE8FC8EC0000300001800008000060000 300000000000000000'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 "(9S)-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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahyd ropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid" }, { 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 "(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S,3R,4S,5S,6 R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydro xy-10-oxo-5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9 H-anthracene-2-carboxylic acid" }, { 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 "(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[( 2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy methyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3R, 4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy -9H-anthracene-2-carboxylic acid" }, { 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 "(9S)-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 -10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-an thracene-2-carboxylic acid" }, { 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 "(9S)-9-[(9R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethy l)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen- 9-yl]-5-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-o xidanyl-10-oxidanylidene-9H-anthracene-2-carboxylic acid" }, { 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 "(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S,3R,4S,5S,6 R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-h ydroxy-10-keto-5-[(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 "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59 -21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(6 0-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20 (28)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 "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IPQVTOJGNYVQEO-OVYIKYHGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 12, 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 "862.19564360" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H38O20" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "862.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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)OC7[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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 348, 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 "862.19564360" } }, count { heavy-atom 62, atom-chiral 12, atom-chiral-def 11, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }