PC-Compounds ::= { { id { id cid 4749 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 10, 66, 27, 32, 29, 30, 33, 32, 36, 33, 34, 76, 35, 39, 37, 80, 11, 12, 19, 13, 20, 40, 15, 16, 24, 14, 18, 41, 17, 23, 29, 21, 28, 42, 18, 43, 44, 22, 25, 45, 46, 47, 21, 48, 49, 22, 50, 51, 52, 53, 54, 55, 26, 56, 57, 58, 59, 60, 27, 61, 62, 27, 63, 64, 65, 30, 31, 67, 68, 69, 33, 70, 34, 71, 35, 72, 37, 73, 37, 38, 74, 75, 77, 78, 79, 81, 82, 83 }, order { single, single, single, single, double, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 20, below 40, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 14, bottom 18, below 41, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 23, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 12, top 21, bottom 28, below 42, parity any, type tetrahedral }, tetrahedral { center 17, above 14, top 22, bottom 25, below 45, parity any, type tetrahedral }, tetrahedral { center 27, above 2, top 25, bottom 26, below 65, parity any, type tetrahedral }, tetrahedral { center 32, above 2, top 5, bottom 34, below 71, parity any, type tetrahedral }, tetrahedral { center 34, above 7, top 32, bottom 35, below 72, parity any, type tetrahedral }, tetrahedral { center 35, above 8, top 34, bottom 37, below 73, parity any, type tetrahedral }, tetrahedral { center 36, above 5, top 37, bottom 38, below 74, parity any, type tetrahedral }, tetrahedral { center 37, above 9, top 35, bottom 36, below 75, parity any, 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 }, conformers { { x { { 77662, 10, -4 }, { 6001, 10, -3 }, { 43961, 10, -4 }, { 41621, 10, -4 }, { 4269, 10, -3 }, { 47972, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68982, 10, -4 }, { 69021, 10, -4 }, { 60303, 10, -4 }, { 6038, 10, -3 }, { 6026, 10, -3 }, { 62358, 10, -4 }, { 51662, 10, -4 }, { 6926, 10, -3 }, { 51701, 10, -4 }, { 76327, 10, -4 }, { 7814, 10, -3 }, { 72241, 10, -4 }, { 78261, 10, -4 }, { 50761, 10, -4 }, { 51624, 10, -4 }, { 69386, 10, -4 }, { 50635, 10, -4 }, { 6001, 10, -3 }, { 5565, 10, -3 }, { 50418, 10, -4 }, { 45708, 10, -4 }, { 57709, 10, -4 }, { 5135, 10, -3 }, { 49038, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 74354, 10, -4 }, { 54999, 10, -4 }, { 64565, 10, -4 }, { 49519, 10, -4 }, { 4556, 10, -3 }, { 74653, 10, -4 }, { 45591, 10, -4 }, { 49602, 10, -4 }, { 8, 10, 0 }, { 8168, 10, -3 }, { 84261, 10, -4 }, { 80163, 10, -4 }, { 78129, 10, -4 }, { 7093, 10, -3 }, { 80419, 10, -4 }, { 84357, 10, -4 }, { 48738, 10, -4 }, { 4464, 10, -3 }, { 54703, 10, -4 }, { 46242, 10, -4 }, { 48544, 10, -4 }, { 71544, 10, -4 }, { 75482, 10, -4 }, { 44539, 10, -4 }, { 48477, 10, -4 }, { 65386, 10, -4 }, { 83019, 10, -4 }, { 4832, 10, -3 }, { 39815, 10, -4 }, { 47009, 10, -4 }, { 63367, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 } }, y { { 17624, 10, -4 }, { -34411, 10, -4 }, { -8719, 10, -4 }, { 52761, 10, -4 }, { -34411, 10, -4 }, { 69411, 10, -4 }, { -54411, 10, -4 }, { -64411, 10, -4 }, { -54411, 10, -4 }, { 22591, 10, -4 }, { 12591, 10, -4 }, { 27558, 10, -4 }, { 7558, 10, -4 }, { -2858, 10, -4 }, { 37284, 10, -4 }, { 22524, 10, -4 }, { -8101, 10, -4 }, { 12524, 10, -4 }, { 2929, 10, -3 }, { 7558, 10, -4 }, { 38352, 10, -4 }, { -2858, 10, -4 }, { -8101, 10, -4 }, { 32524, 10, -4 }, { -1895, 10, -3 }, { -1895, 10, -3 }, { -24411, 10, -4 }, { 44701, 10, -4 }, { -1084, 10, -4 }, { 43634, 10, -4 }, { 54487, 10, -4 }, { -39411, 10, -4 }, { 59468, 10, -4 }, { -49411, 10, -4 }, { -54411, 10, -4 }, { -39411, 10, -4 }, { -49411, 10, -4 }, { -34411, 10, -4 }, { -69411, 10, -4 }, { 15753, 10, -4 }, { 4478, 10, -4 }, { 43078, 10, -4 }, { 28342, 10, -4 }, { 21424, 10, -4 }, { -11159, 10, -4 }, { 13577, 10, -4 }, { 669, 10, -3 }, { 24296, 10, -4 }, { 32418, 10, -4 }, { 6567, 10, -4 }, { 13418, 10, -4 }, { 40293, 10, -4 }, { 44412, 10, -4 }, { -867, 10, -3 }, { -1727, 10, -4 }, { -224, 10, -3 }, { -9091, 10, -4 }, { 37905, 10, -4 }, { 35603, 10, -4 }, { 27143, 10, -4 }, { -24762, 10, -4 }, { -17819, 10, -4 }, { -17819, 10, -4 }, { -24762, 10, -4 }, { -27501, 10, -4 }, { 20745, 10, -4 }, { 4751, 10, -4 }, { 41706, 10, -4 }, { 37573, 10, -4 }, { 5702, 10, -3 }, { -33211, 10, -4 }, { -55611, 10, -4 }, { -57511, 10, -4 }, { -33211, 10, -4 }, { -55611, 10, -4 }, { -60611, 10, -4 }, { -29042, 10, -4 }, { -31311, 10, -4 }, { -39781, 10, -4 }, { -51311, 10, -4 }, { -64042, 10, -4 }, { -72511, 10, -4 }, { -74781, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 10, 11, 12, 13, 14, 15, 17, 27, 32, 34, 35, 36, 37 }, aid2 { 1, 20, 24, 18, 29, 28, 22, 2, 2, 7, 8, 38, 9 } } } } } }, 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 { 101, 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 9 }, { 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 3 }, { 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 5 }, { 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 '00000371F0783C000000000000000000000000000001820000003460 C1000000000060C00000001A00000800000F54B08003020800000600880228D288000000002000 000008010000481114120021002250000580000F2103C8ECFCCF8000000000000000C000060000 30000180000C000000'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 "3-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)o xy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16 ,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { 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 "3-[(3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-14-hydr oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrad ecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde" }, { 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 "3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydrox y-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-t etradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { 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 "3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydrox y-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradec ahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { 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 "3-[4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-13-me thyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15 ,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { 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 "3-(3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)o xy-14-hydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,1 6,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19 -6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32) 37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PMTSPAGBAFCORP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 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 "548.29853298" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H44O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "548.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6) O)C)C=O)O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6) O)C)C=O)O)OC)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 { 132, 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 "548.29853298" } }, count { heavy-atom 39, atom-chiral 13, atom-chiral-def 0, atom-chiral-undef 13, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }