PC-Compounds ::= { { id { id cid 130681 }, 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 }, element { 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, 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, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44 }, aid2 { 12, 18, 15, 27, 17, 28, 16, 65, 19, 29, 20, 30, 22, 66, 27, 28, 29, 30, 13, 15, 16, 17, 20, 23, 15, 18, 19, 45, 46, 21, 24, 19, 47, 25, 26, 48, 22, 49, 22, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 31, 32, 34, 33, 67, 68, 69, 35, 36, 70, 71, 72, 37, 38, 39, 73, 40, 74, 41, 75, 42, 76, 43, 77, 43, 78, 44, 79, 44, 80, 81, 82 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 17, bottom 20, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 19, bottom 18, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 14, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 12, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 17, bottom 14, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 13, bottom 22, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 20, bottom 21, below 52, 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 }, conformers { { x { { 59608, 10, -4 }, { 55372, 10, -4 }, { 57785, 10, -4 }, { 37855, 10, -4 }, { 75941, 10, -4 }, { 43361, 10, -4 }, { 25419, 10, -4 }, { 377, 10, -2 }, { 74718, 10, -4 }, { 89347, 10, -4 }, { 26046, 10, -4 }, { 51868, 10, -4 }, { 51993, 10, -4 }, { 73835, 10, -4 }, { 62082, 10, -4 }, { 42863, 10, -4 }, { 59888, 10, -4 }, { 69384, 10, -4 }, { 69609, 10, -4 }, { 43121, 10, -4 }, { 33867, 10, -4 }, { 33997, 10, -4 }, { 52118, 10, -4 }, { 47855, 10, -4 }, { 69708, 10, -4 }, { 7899, 10, -3 }, { 45596, 10, -4 }, { 652, 10, -2 }, { 8581, 10, -3 }, { 34823, 10, -4 }, { 42529, 10, -4 }, { 63096, 10, -4 }, { 35064, 10, -4 }, { 92142, 10, -4 }, { 53578, 10, -4 }, { 70511, 10, -4 }, { 88605, 10, -4 }, { 102011, 10, -4 }, { 51474, 10, -4 }, { 68407, 10, -4 }, { 94937, 10, -4 }, { 108343, 10, -4 }, { 58889, 10, -4 }, { 104806, 10, -4 }, { 82145, 10, -4 }, { 64885, 10, -4 }, { 64327, 10, -4 }, { 75761, 10, -4 }, { 37821, 10, -4 }, { 27772, 10, -4 }, { 31704, 10, -4 }, { 3411, 10, -3 }, { 58317, 10, -4 }, { 52195, 10, -4 }, { 45918, 10, -4 }, { 42483, 10, -4 }, { 5095, 10, -3 }, { 53227, 10, -4 }, { 63512, 10, -4 }, { 69909, 10, -4 }, { 75905, 10, -4 }, { 77266, 10, -4 }, { 84946, 10, -4 }, { 80714, 10, -4 }, { 31655, 10, -4 }, { 2, 10, 0 }, { 36628, 10, -4 }, { 40628, 10, -4 }, { 4843, 10, -3 }, { 41262, 10, -4 }, { 35213, 10, -4 }, { 28866, 10, -4 }, { 48981, 10, -4 }, { 76412, 10, -4 }, { 82486, 10, -4 }, { 104204, 10, -4 }, { 45573, 10, -4 }, { 73004, 10, -4 }, { 92744, 10, -4 }, { 114461, 10, -4 }, { 57585, 10, -4 }, { 108731, 10, -4 } }, y { { -30196, 10, -4 }, { -10508, 10, -4 }, { 2048, 10, -4 }, { -37754, 10, -4 }, { -2334, 10, -4 }, { 159, 10, -3 }, { -8292, 10, -4 }, { -6474, 10, -4 }, { 5692, 10, -4 }, { -13302, 10, -4 }, { 2006, 10, -4 }, { -23864, 10, -4 }, { -13865, 10, -4 }, { -19137, 10, -4 }, { -17922, 10, -4 }, { -29099, 10, -4 }, { -7728, 10, -4 }, { -28092, 10, -4 }, { -10074, 10, -4 }, { -8407, 10, -4 }, { -23848, 10, -4 }, { -13432, 10, -4 }, { -3866, 10, -4 }, { -37764, 10, -4 }, { -38087, 10, -4 }, { -30873, 10, -4 }, { -12611, 10, -4 }, { 8758, 10, -4 }, { -3948, 10, -4 }, { 6797, 10, -4 }, { -22129, 10, -4 }, { 18535, 10, -4 }, { 16794, 10, -4 }, { 3792, 10, -4 }, { 21601, 10, -4 }, { 25244, 10, -4 }, { 13146, 10, -4 }, { 2178, 10, -4 }, { 31377, 10, -4 }, { 35021, 10, -4 }, { 20886, 10, -4 }, { 9918, 10, -4 }, { 38087, 10, -4 }, { 19272, 10, -4 }, { -1735, 10, -3 }, { -12392, 10, -4 }, { -3399, 10, -4 }, { -10845, 10, -4 }, { -5189, 10, -4 }, { -22711, 10, -4 }, { -29658, 10, -4 }, { -7233, 10, -4 }, { -3943, 10, -4 }, { 2334, 10, -4 }, { -3788, 10, -4 }, { -40859, 10, -4 }, { -43136, 10, -4 }, { -34668, 10, -4 }, { -38288, 10, -4 }, { -44284, 10, -4 }, { -37886, 10, -4 }, { -36828, 10, -4 }, { -32596, 10, -4 }, { -24917, 10, -4 }, { -37749, 10, -4 }, { -11304, 10, -4 }, { -20228, 10, -4 }, { -28031, 10, -4 }, { -2403, 10, -3 }, { 16645, 10, -4 }, { 22992, 10, -4 }, { 16943, 10, -4 }, { 17441, 10, -4 }, { 23343, 10, -4 }, { 14146, 10, -4 }, { -3621, 10, -4 }, { 33278, 10, -4 }, { 39181, 10, -4 }, { 26685, 10, -4 }, { 8918, 10, -4 }, { 44148, 10, -4 }, { 24071, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 16, 17, 19, 20, 22, 32, 32, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, aid2 { 15, 23, 45, 4, 3, 5, 6, 7, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 44 } } } } } }, 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 { 114, 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 11 }, { 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 2 }, { 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 10 }, { 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 '00000371F07C3C000000000000000000000000000001200000003060 C1800480000000C14000001A00000800000F54A09802320880000600880220D208000200002400 000888010008C809363280351882710025C0010BA987C8E8FC8F8000000000000000C200061000 308000000000000000'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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetoxy-7-benzoyloxy-2, 4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate" }, { 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 "benzoic acid [(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,1 0,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] ester" }, { 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 "[(2R,4R,5S,6R,7S,8R< /I>,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,1 0-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate" }, { 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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-7-benzoyloxy- 2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate" }, { 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 "[(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetyloxy-2,6,10,10-tet ramethyl-2,4-bis(oxidanyl)-7-(phenylcarbonyloxy)-11-oxatricyclo[7.2.1.01,6]dod ecan-8-yl] benzoate" }, { 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 "benzoic acid [(2R,4R,5S,6R,7S,8R,9R,12R)-5,12-diacetoxy-7-benzoyloxy-2,4-dihydroxy-2,6,10, 10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(4 1-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(3 8)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23-,24-,25-,26-,27-,3 1-,32-,33?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FOIOSVGAFMLLDU-QGCFOTDLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 33, 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 "610.24141202" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H38O11" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "610.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC1C(CC(C23C1(C(C(C(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC= CC=C4)OC(=O)C5=CC=CC=C5)C)(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 "CC(=O)O[C@@H]1[C@@H](C[C@@](C23[C@]1([C@@H]([C@@H]([C@H]([ C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(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 { 155, 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 "610.24141202" } }, count { heavy-atom 44, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }