PC-Compound ::= { id { id cid 539061 }, 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, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 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, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 10, 65, 15, 67, 27, 32, 28, 30, 33, 32, 36, 33, 35, 39, 37, 80, 11, 12, 19, 13, 20, 40, 16, 17, 25, 14, 18, 41, 15, 23, 28, 21, 24, 22, 29, 42, 18, 43, 44, 45, 46, 22, 47, 48, 21, 49, 50, 51, 52, 53, 54, 26, 55, 56, 27, 57, 58, 59, 60, 61, 27, 62, 63, 64, 66, 30, 31, 68, 69, 33, 70, 34, 71, 35, 72, 73, 37, 74, 37, 38, 75, 76, 77, 78, 79, 81, 82, 83 }, order { single, single, 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, 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 16, bottom 17, below 25, 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 15, bottom 23, below 28, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 21, below 24, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 22, bottom 29, below 42, parity any, type tetrahedral }, tetrahedral { center 27, above 3, top 24, bottom 26, below 64, parity any, type tetrahedral }, tetrahedral { center 32, above 3, top 6, bottom 34, below 71, parity any, type tetrahedral }, tetrahedral { center 35, above 8, top 34, bottom 37, below 74, parity any, type tetrahedral }, tetrahedral { center 36, above 6, top 37, bottom 38, below 75, parity any, type tetrahedral }, tetrahedral { center 37, above 9, top 35, bottom 36, below 76, 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 { { 113876, 10, -4 }, { 87298, 10, -4 }, { 59945, 10, -4 }, { 74273, 10, -4 }, { 126473, 10, -4 }, { 42625, 10, -4 }, { 144078, 10, -4 }, { 4274, 10, -3 }, { 25381, 10, -4 }, { 113876, 10, -4 }, { 105216, 10, -4 }, { 113876, 10, -4 }, { 96555, 10, -4 }, { 87455, 10, -4 }, { 87375, 10, -4 }, { 123338, 10, -4 }, { 105216, 10, -4 }, { 96555, 10, -4 }, { 123338, 10, -4 }, { 105376, 10, -4 }, { 96396, 10, -4 }, { 129174, 10, -4 }, { 78187, 10, -4 }, { 78021, 10, -4 }, { 113876, 10, -4 }, { 68708, 10, -4 }, { 68624, 10, -4 }, { 84108, 10, -4 }, { 126445, 10, -4 }, { 120581, 10, -4 }, { 13596, 10, -3 }, { 51304, 10, -4 }, { 135978, 10, -4 }, { 51343, 10, -4 }, { 42702, 10, -4 }, { 33984, 10, -4 }, { 34022, 10, -4 }, { 25304, 10, -4 }, { 34099, 10, -4 }, { 112609, 10, -4 }, { 103916, 10, -4 }, { 131735, 10, -4 }, { 109201, 10, -4 }, { 10123, 10, -3 }, { 94435, 10, -4 }, { 9045, 10, -3 }, { 120828, 10, -4 }, { 128712, 10, -4 }, { 107556, 10, -4 }, { 111468, 10, -4 }, { 92423, 10, -4 }, { 100405, 10, -4 }, { 133783, 10, -4 }, { 133783, 10, -4 }, { 82269, 10, -4 }, { 74288, 10, -4 }, { 74048, 10, -4 }, { 8203, 10, -3 }, { 120076, 10, -4 }, { 113876, 10, -4 }, { 107676, 10, -4 }, { 66662, 10, -4 }, { 62592, 10, -4 }, { 68608, 10, -4 }, { 119245, 10, -4 }, { 88129, 10, -4 }, { 92643, 10, -4 }, { 11598, 10, -3 }, { 115966, 10, -4 }, { 14097, 10, -3 }, { 51271, 10, -4 }, { 57444, 10, -4 }, { 53486, 10, -4 }, { 35357, 10, -4 }, { 33951, 10, -4 }, { 26645, 10, -4 }, { 22225, 10, -4 }, { 19923, 10, -4 }, { 28384, 10, -4 }, { 2, 10, 0 }, { 3722, 10, -3 }, { 28742, 10, -4 }, { 30979, 10, -4 } }, y { { -16432, 10, -4 }, { -31916, 10, -4 }, { -26956, 10, -4 }, { -265, 10, -4 }, { 323, 10, -2 }, { -26889, 10, -4 }, { 35058, 10, -4 }, { 3111, 10, -4 }, { -6822, 10, -4 }, { -6432, 10, -4 }, { -11432, 10, -4 }, { 3568, 10, -4 }, { -6432, 10, -4 }, { -11501, 10, -4 }, { -21917, 10, -4 }, { 6615, 10, -4 }, { 8568, 10, -4 }, { 3568, 10, -4 }, { -948, 10, -3 }, { -21847, 10, -4 }, { -27125, 10, -4 }, { -1432, 10, -4 }, { -586, 10, -3 }, { -27414, 10, -4 }, { 13568, 10, -4 }, { -11139, 10, -4 }, { -21989, 10, -4 }, { -2078, 10, -4 }, { 1612, 10, -3 }, { 24221, 10, -4 }, { 19194, 10, -4 }, { -21922, 10, -4 }, { 29194, 10, -4 }, { -11922, 10, -4 }, { -6889, 10, -4 }, { -21856, 10, -4 }, { -11856, 10, -4 }, { -26822, 10, -4 }, { 8144, 10, -4 }, { -15625, 10, -4 }, { -2182, 10, -4 }, { 7934, 10, -4 }, { 13317, 10, -4 }, { 13317, 10, -4 }, { 9394, 10, -4 }, { 2491, 10, -4 }, { -15149, 10, -4 }, { -12572, 10, -4 }, { -27651, 10, -4 }, { -20692, 10, -4 }, { -31885, 10, -4 }, { -31854, 10, -4 }, { -558, 10, -3 }, { 2715, 10, -4 }, { -1193, 10, -4 }, { -104, 10, -3 }, { -32174, 10, -4 }, { -32143, 10, -4 }, { 13568, 10, -4 }, { 19768, 10, -4 }, { 13568, 10, -4 }, { -5287, 10, -4 }, { -12153, 10, -4 }, { -30489, 10, -4 }, { -19532, 10, -4 }, { 2641, 10, -4 }, { -35058, 10, -4 }, { 28377, 10, -4 }, { 2008, 10, -3 }, { 15541, 10, -4 }, { -30422, 10, -4 }, { -13022, 10, -4 }, { -6104, 10, -4 }, { -2611, 10, -4 }, { -30355, 10, -4 }, { -16077, 10, -4 }, { -21441, 10, -4 }, { -29901, 10, -4 }, { -32203, 10, -4 }, { -9902, 10, -4 }, { 13502, 10, -4 }, { 11265, 10, -4 }, { 2787, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 10, 11, 12, 13, 14, 15, 16, 27, 32, 35, 36, 37 }, aid2 { 1, 40, 25, 41, 28, 2, 42, 64, 71, 74, 75, 76 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 103, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783C000000000000000000000000000001820000003460C1 000000000060C00000001A00000800000F54B08003020800000600880228D28800000000200000 00080100004811141600210022500005A0000F2103C8ECFCCF8000000000000000C00006100030 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyr an-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-do decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,14-dihydroxy-3-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy ]-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro- 1H-cyclopenta[a]phenanthrene-10-carboxaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy- 13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H -cyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-13-methyl-5,1 4-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,1 7-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyr an-2-yl)oxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-d odecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9- 28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34 )14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XQCGNURMLWFQJR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 548298533, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C30H44O9" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 54866496, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC 6)C)C=O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC 6)C)C=O)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 132, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 548298533, 10, -6 } } }, count { heavy-atom 39, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }