PC-Compounds ::= { { id { id cid 484758 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 45, 45, 46, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 56, 56, 57, 57, 59, 59, 60, 60, 61, 61, 62, 62, 64, 65, 66, 67, 67, 68, 68 }, aid2 { 16, 17, 21, 24, 32, 34, 33, 95, 44, 102, 46, 103, 47, 104, 55, 108, 58, 109, 63, 110, 64, 111, 65, 112, 69, 113, 15, 16, 18, 70, 17, 22, 71, 25, 72, 26, 73, 20, 27, 20, 21, 23, 74, 24, 31, 75, 35, 36, 28, 37, 30, 38, 39, 40, 41, 33, 76, 29, 34, 32, 42, 77, 33, 78, 48, 49, 45, 79, 43, 47, 80, 46, 81, 44, 82, 50, 83, 51, 84, 52, 85, 53, 86, 56, 57, 44, 87, 61, 62, 54, 54, 59, 88, 60, 89, 55, 90, 55, 91, 58, 92, 58, 93, 94, 65, 96, 64, 97, 63, 98, 63, 99, 67, 100, 68, 101, 66, 66, 105, 69, 106, 69, 107 }, order { 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, double, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 18, bottom 16, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 22, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 25, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 15, bottom 26, below 73, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 20, top 21, bottom 23, below 74, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 31, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 42, bottom 32, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 3, top 45, bottom 29, below 79, parity counterclockwise, 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 }, conformers { { x { { 66974, 10, -4 }, { 80097, 10, -4 }, { 113075, 10, -4 }, { 44654, 10, -4 }, { 96027, 10, -4 }, { 2, 10, 0 }, { 30705, 10, -4 }, { 88843, 10, -4 }, { 33463, 10, -4 }, { 123593, 10, -4 }, { 71096, 10, -4 }, { 101096, 10, -4 }, { 148096, 10, -4 }, { 61974, 10, -4 }, { 53884, 10, -4 }, { 70064, 10, -4 }, { 56974, 10, -4 }, { 61974, 10, -4 }, { 80097, 10, -4 }, { 70634, 10, -4 }, { 85933, 10, -4 }, { 44374, 10, -4 }, { 8754, 10, -3 }, { 70634, 10, -4 }, { 74759, 10, -4 }, { 51096, 10, -4 }, { 53314, 10, -4 }, { 97045, 10, -4 }, { 101096, 10, -4 }, { 61974, 10, -4 }, { 95933, 10, -4 }, { 110983, 10, -4 }, { 53314, 10, -4 }, { 104488, 10, -4 }, { 42294, 10, -4 }, { 36942, 10, -4 }, { 85478, 10, -4 }, { 84753, 10, -4 }, { 6946, 10, -3 }, { 55164, 10, -4 }, { 41151, 10, -4 }, { 96096, 10, -4 }, { 102426, 10, -4 }, { 9292, 10, -3 }, { 120262, 10, -4 }, { 27431, 10, -4 }, { 32784, 10, -4 }, { 100933, 10, -4 }, { 100933, 10, -4 }, { 89448, 10, -4 }, { 74155, 10, -4 }, { 49286, 10, -4 }, { 35273, 10, -4 }, { 25352, 10, -4 }, { 84148, 10, -4 }, { 101096, 10, -4 }, { 86096, 10, -4 }, { 39341, 10, -4 }, { 110933, 10, -4 }, { 110933, 10, -4 }, { 128131, 10, -4 }, { 12167, 10, -3 }, { 115933, 10, -4 }, { 81096, 10, -4 }, { 96096, 10, -4 }, { 86096, 10, -4 }, { 137409, 10, -4 }, { 130949, 10, -4 }, { 138818, 10, -4 }, { 69548, 10, -4 }, { 495, 10, -2 }, { 74744, 10, -4 }, { 59789, 10, -4 }, { 88549, 10, -4 }, { 8875, 10, -3 }, { 47945, 10, -4 }, { 104471, 10, -4 }, { 61974, 10, -4 }, { 112475, 10, -4 }, { 46902, 10, -4 }, { 38231, 10, -4 }, { 79584, 10, -4 }, { 88038, 10, -4 }, { 63264, 10, -4 }, { 6133, 10, -3 }, { 38629, 10, -4 }, { 10704, 10, -3 }, { 97833, 10, -4 }, { 97833, 10, -4 }, { 95644, 10, -4 }, { 70869, 10, -4 }, { 51808, 10, -4 }, { 29107, 10, -4 }, { 19456, 10, -4 }, { 44654, 10, -4 }, { 107296, 10, -4 }, { 82996, 10, -4 }, { 114033, 10, -4 }, { 114033, 10, -4 }, { 127257, 10, -4 }, { 116791, 10, -4 }, { 102094, 10, -4 }, { 21289, 10, -4 }, { 35312, 10, -4 }, { 82996, 10, -4 }, { 142288, 10, -4 }, { 131822, 10, -4 }, { 85558, 10, -4 }, { 35985, 10, -4 }, { 122517, 10, -4 }, { 67996, 10, -4 }, { 97996, 10, -4 }, { 152976, 10, -4 } }, y { { 17416, 10, -4 }, { -26019, 10, -4 }, { -4682, 10, -4 }, { -27972, 10, -4 }, { 22722, 10, -4 }, { 15108, 10, -4 }, { -17837, 10, -4 }, { 43224, 10, -4 }, { 49777, 10, -4 }, { -244, 10, -2 }, { -32751, 10, -4 }, { -50072, 10, -4 }, { 52, 10, -3 }, { 2028, 10, -4 }, { 7906, 10, -4 }, { 7906, 10, -4 }, { 17416, 10, -4 }, { -7972, 10, -4 }, { -9925, 10, -4 }, { -12972, 10, -4 }, { -17972, 10, -4 }, { 4816, 10, -4 }, { -3246, 10, -4 }, { -22972, 10, -4 }, { 16735, 10, -4 }, { 25507, 10, -4 }, { -12972, 10, -4 }, { -6353, 10, -4 }, { -15431, 10, -4 }, { -27972, 10, -4 }, { -17972, 10, -4 }, { -144, 10, -2 }, { -22972, 10, -4 }, { 326, 10, -4 }, { -4966, 10, -4 }, { 11507, 10, -4 }, { 6539, 10, -4 }, { 17084, 10, -4 }, { 25216, 10, -4 }, { 34642, 10, -4 }, { 24461, 10, -4 }, { -24091, 10, -4 }, { 10111, 10, -4 }, { 13217, 10, -4 }, { -1067, 10, -3 }, { 8417, 10, -4 }, { -8056, 10, -4 }, { -9312, 10, -4 }, { -26632, 10, -4 }, { 25914, 10, -4 }, { 34045, 10, -4 }, { 42732, 10, -4 }, { 32552, 10, -4 }, { -1365, 10, -4 }, { 34394, 10, -4 }, { -32751, 10, -4 }, { -24091, 10, -4 }, { 41687, 10, -4 }, { -9312, 10, -4 }, { -26632, 10, -4 }, { -1684, 10, -3 }, { -77, 10, -3 }, { -17972, 10, -4 }, { -32751, 10, -4 }, { -41412, 10, -4 }, { -41412, 10, -4 }, { -1311, 10, -3 }, { 296, 10, -3 }, { -321, 10, -3 }, { -1831, 10, -4 }, { 1229, 10, -3 }, { 3838, 10, -4 }, { 22941, 10, -4 }, { -10824, 10, -4 }, { -23495, 10, -4 }, { -9872, 10, -4 }, { -20632, 10, -4 }, { -34172, 10, -4 }, { -20418, 10, -4 }, { -9114, 10, -4 }, { 17572, 10, -4 }, { 8465, 10, -4 }, { 11826, 10, -4 }, { 24999, 10, -4 }, { 3529, 10, -3 }, { 18797, 10, -4 }, { 14251, 10, -4 }, { -3942, 10, -4 }, { -32002, 10, -4 }, { 2613, 10, -3 }, { 39303, 10, -4 }, { 48396, 10, -4 }, { 31903, 10, -4 }, { -3281, 10, -4 }, { -34172, 10, -4 }, { -32751, 10, -4 }, { -18722, 10, -4 }, { -3942, 10, -4 }, { -32002, 10, -4 }, { -22979, 10, -4 }, { 3056, 10, -4 }, { 24001, 10, -4 }, { 21173, 10, -4 }, { -21986, 10, -4 }, { -46781, 10, -4 }, { -16936, 10, -4 }, { 9098, 10, -4 }, { 48482, 10, -4 }, { 55441, 10, -4 }, { -30506, 10, -4 }, { -38121, 10, -4 }, { -55441, 10, -4 }, { -3306, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 16, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 32, 34, 35, 36, 37, 38, 39, 40, 41, 42, 42, 43, 45, 45, 46, 47, 48, 49, 50, 51, 52, 53, 56, 57, 59, 60, 61, 62, 64, 65, 67, 68 }, aid2 { 70, 22, 25, 26, 20, 27, 74, 24, 31, 35, 36, 28, 37, 30, 38, 39, 40, 41, 33, 34, 42, 33, 48, 49, 45, 43, 47, 46, 44, 50, 51, 52, 53, 56, 57, 44, 61, 62, 54, 54, 59, 60, 55, 55, 58, 58, 65, 64, 63, 63, 67, 68, 66, 66, 69, 69 } } } } } }, 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 { 164, 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 13 }, { 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 10 }, { 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 8 }, { 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 '00000371F07C3C000000000000000000000000000001224480003060 C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020 000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000 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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-6-hydroxy-2-(4- hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)tetrahydrof uran-3-yl]benzene-1,3-diol" }, { 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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-6-hydroxy-2-(4- hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)-3-oxolanyl ]benzene-1,3-diol" }, { 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 "5-[(2S,3R,4S,5S)-4-[(2S ,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hy droxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3- dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol" }, { 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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe nyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2- (4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxola n-3-yl]benzene-1,3-diol" }, { 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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-[3,5-bis(oxidanyl )phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hy droxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl )oxolan-3-yl]benzene-1,3-diol" }, { 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 "5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphe nyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl) coumaran-4-yl]-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61 )21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55 (52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12 -4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,5 4-,55-,56-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RAUCCLKIJHMTND-LUPMIFTGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 88, 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 "924.27819145" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C56H44O13" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "924.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2C(C(C(O2)C3=CC=C(C=C3)O)C4=C5C(C(OC5=CC(=C4) O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC( =CC(=C1)O)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=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4= C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=C C=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)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 { 23, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "924.27819145" } }, count { heavy-atom 69, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }