PC-Compound ::= { id { id cid 5770 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 40, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 19, 28, 20, 30, 25, 34, 25, 30, 33, 40, 38, 42, 39, 43, 41, 44, 16, 17, 22, 21, 27, 61, 13, 14, 15, 45, 17, 18, 46, 16, 47, 48, 19, 25, 49, 21, 50, 51, 52, 20, 53, 54, 20, 55, 56, 23, 24, 57, 58, 24, 26, 59, 60, 27, 29, 31, 62, 63, 64, 32, 65, 35, 33, 66, 33, 67, 68, 69, 70, 36, 37, 39, 71, 38, 72, 41, 41, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 15, bottom 14, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 17, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 19, bottom 25, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 21, bottom 14, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 20, bottom 15, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 19, bottom 18, below 56, 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 }, conformers { { x { { 10954, 10, -3 }, { 123536, 10, -4 }, { 92094, 10, -4 }, { 79357, 10, -4 }, { 127071, 10, -4 }, { 26726, 10, -4 }, { 163102, 10, -4 }, { 156031, 10, -4 }, { 169356, 10, -4 }, { 86152, 10, -4 }, { 61621, 10, -4 }, { 92698, 10, -4 }, { 99668, 10, -4 }, { 82526, 10, -4 }, { 95891, 10, -4 }, { 7946, 10, -3 }, { 96372, 10, -4 }, { 110314, 10, -4 }, { 106486, 10, -4 }, { 113746, 10, -4 }, { 69679, 10, -4 }, { 83061, 10, -4 }, { 66589, 10, -4 }, { 7328, 10, -3 }, { 89114, 10, -4 }, { 56648, 10, -4 }, { 53584, 10, -4 }, { 119313, 10, -4 }, { 49832, 10, -4 }, { 130198, 10, -4 }, { 43492, 10, -4 }, { 39689, 10, -4 }, { 36498, 10, -4 }, { 85317, 10, -4 }, { 139988, 10, -4 }, { 143114, 10, -4 }, { 14665, 10, -3 }, { 15644, 10, -3 }, { 152904, 10, -4 }, { 2, 10, 0 }, { 159566, 10, -4 }, { 159975, 10, -4 }, { 149368, 10, -4 }, { 176018, 10, -4 }, { 86937, 10, -4 }, { 105282, 10, -4 }, { 76376, 10, -4 }, { 82246, 10, -4 }, { 9775, 10, -3 }, { 73724, 10, -4 }, { 102503, 10, -4 }, { 96509, 10, -4 }, { 116444, 10, -4 }, { 110451, 10, -4 }, { 112548, 10, -4 }, { 115673, 10, -4 }, { 89201, 10, -4 }, { 83278, 10, -4 }, { 75602, 10, -4 }, { 68022, 10, -4 }, { 61611, 10, -4 }, { 118001, 10, -4 }, { 125372, 10, -4 }, { 120625, 10, -4 }, { 51811, 10, -4 }, { 4165, 10, -3 }, { 35554, 10, -4 }, { 80758, 10, -4 }, { 81116, 10, -4 }, { 89877, 10, -4 }, { 138984, 10, -4 }, { 144712, 10, -4 }, { 24588, 10, -4 }, { 1583, 10, -3 }, { 15412, 10, -4 }, { 165865, 10, -4 }, { 158037, 10, -4 }, { 154086, 10, -4 }, { 144745, 10, -4 }, { 145237, 10, -4 }, { 153991, 10, -4 }, { 180642, 10, -4 }, { 180149, 10, -4 }, { 171395, 10, -4 } }, y { { -20697, 10, -4 }, { -5153, 10, -4 }, { -25737, 10, -4 }, { -13999, 10, -4 }, { 11803, 10, -4 }, { 19031, 10, -4 }, { 13136, 10, -4 }, { -20776, 10, -4 }, { -5862, 10, -4 }, { 21163, 10, -4 }, { 9988, 10, -4 }, { 1532, 10, -4 }, { 9273, 10, -4 }, { 3776, 10, -4 }, { -8837, 10, -4 }, { 13731, 10, -4 }, { 19154, 10, -4 }, { 7181, 10, -4 }, { -11175, 10, -4 }, { -3112, 10, -4 }, { 1581, 10, -3 }, { 30673, 10, -4 }, { 25321, 10, -4 }, { 32752, 10, -4 }, { -16191, 10, -4 }, { 25295, 10, -4 }, { 15838, 10, -4 }, { -22814, 10, -4 }, { 3309, 10, -3 }, { 2304, 10, -4 }, { 13521, 10, -4 }, { 31007, 10, -4 }, { 21156, 10, -4 }, { -3309, 10, -3 }, { 263, 10, -4 }, { -9236, 10, -4 }, { 772, 10, -3 }, { 5678, 10, -4 }, { -11277, 10, -4 }, { 2643, 10, -3 }, { -382, 10, -3 }, { 22634, 10, -4 }, { -28233, 10, -4 }, { 1596, 10, -4 }, { -4718, 10, -4 }, { 15655, 10, -4 }, { 2992, 10, -4 }, { -2417, 10, -4 }, { -14752, 10, -4 }, { 7459, 10, -4 }, { 2008, 10, -3 }, { 25353, 10, -4 }, { 8107, 10, -4 }, { 1338, 10, -3 }, { -12476, 10, -4 }, { -9005, 10, -4 }, { 31536, 10, -4 }, { 36869, 10, -4 }, { 38501, 10, -4 }, { 36038, 10, -4 }, { 3788, 10, -4 }, { -28874, 10, -4 }, { -24127, 10, -4 }, { -16755, 10, -4 }, { 38966, 10, -4 }, { 7601, 10, -4 }, { 35626, 10, -4 }, { -28888, 10, -4 }, { -37649, 10, -4 }, { -37292, 10, -4 }, { -13859, 10, -4 }, { 13609, 10, -4 }, { 30601, 10, -4 }, { 31018, 10, -4 }, { 2226, 10, -3 }, { 24573, 10, -4 }, { 28523, 10, -4 }, { 20696, 10, -4 }, { -24102, 10, -4 }, { -32857, 10, -4 }, { -32364, 10, -4 }, { -2535, 10, -4 }, { 6219, 10, -4 }, { 5726, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 15, 16, 19, 20, 21, 23, 26, 26, 27, 29, 31, 32, 35, 35, 36, 37, 38, 39 }, aid2 { 21, 27, 45, 46, 25, 50, 1, 2, 23, 26, 27, 29, 31, 32, 33, 33, 36, 37, 39, 38, 41, 41 } } } } } }, 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 "2011.12.21" }, value fval { 1, 10, 3 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371F07F3C000000000000000000000000000001600000003C78C1 020000000058B1F400001E00100000000D3CE19E0632CEF3C99400A80324F24C00828820252220 0899213EECD80D67F6C4B59B96312A67F01DCAE987FAFDFFDEA000010A00024000400006140034 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,1 1,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trime thoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19- carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,1 1,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonylox y-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxy benzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxyli c acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(4 4-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24( 35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1- 6H3/t18-,22+,24-,27-,28+,31+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "QEVHRUUCFGRFIF-MDEJGZGSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 608273381, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C33H40N2O9" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 6086787, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6 =CC(=C(C(=C6)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O C)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 608273381, 10, -6 } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }