PC-Compound ::= { id { id cid 160044 }, 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 }, 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, 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, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 13, 18, 18, 22, 12, 54, 20, 33, 21, 34, 19, 58, 24, 59, 25, 60, 29, 30, 35, 40, 14, 15, 23, 14, 16, 41, 42, 43, 17, 44, 45, 17, 24, 25, 19, 46, 20, 47, 21, 48, 22, 49, 28, 50, 51, 52, 53, 26, 27, 27, 29, 30, 55, 56, 57, 31, 32, 32, 35, 36, 61, 62, 63, 64, 65, 66, 37, 38, 67, 38, 39, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 15, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 16, below 41, parity any, type tetrahedral }, tetrahedral { center 18, above 1, top 2, bottom 19, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 20, below 47, parity any, type tetrahedral }, tetrahedral { center 20, above 4, top 19, bottom 21, below 48, parity any, type tetrahedral }, tetrahedral { center 21, above 5, top 20, bottom 22, below 49, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 28, below 50, 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 }, conformers { { x { { 63125, 10, -4 }, { 45806, 10, -4 }, { 43949, 10, -4 }, { 46152, 10, -4 }, { 28718, 10, -4 }, { 63356, 10, -4 }, { 80609, 10, -4 }, { 80609, 10, -4 }, { 98093, 10, -4 }, { 98093, 10, -4 }, { 116465, 10, -4 }, { 53949, 10, -4 }, { 63009, 10, -4 }, { 53949, 10, -4 }, { 63009, 10, -4 }, { 71949, 10, -4 }, { 71949, 10, -4 }, { 54523, 10, -4 }, { 54639, 10, -4 }, { 46037, 10, -4 }, { 37319, 10, -4 }, { 37204, 10, -4 }, { 48982, 10, -4 }, { 80609, 10, -4 }, { 80609, 10, -4 }, { 89269, 10, -4 }, { 89269, 10, -4 }, { 28486, 10, -4 }, { 98209, 10, -4 }, { 98209, 10, -4 }, { 107269, 10, -4 }, { 107269, 10, -4 }, { 37551, 10, -4 }, { 2, 10, 0 }, { 116581, 10, -4 }, { 116581, 10, -4 }, { 126019, 10, -4 }, { 126019, 10, -4 }, { 13466, 10, -3 }, { 125067, 10, -4 }, { 5767, 10, -3 }, { 51858, 10, -4 }, { 4784, 10, -3 }, { 59073, 10, -4 }, { 67055, 10, -4 }, { 59928, 10, -4 }, { 5471, 10, -3 }, { 40704, 10, -4 }, { 37391, 10, -4 }, { 37132, 10, -4 }, { 43601, 10, -4 }, { 45903, 10, -4 }, { 54363, 10, -4 }, { 40869, 10, -4 }, { 25448, 10, -4 }, { 23081, 10, -4 }, { 31524, 10, -4 }, { 63428, 10, -4 }, { 85978, 10, -4 }, { 7524, 10, -3 }, { 40712, 10, -4 }, { 32218, 10, -4 }, { 34389, 10, -4 }, { 16962, 10, -4 }, { 14595, 10, -4 }, { 23038, 10, -4 }, { 116509, 10, -4 }, { 131376, 10, -4 }, { 13778, 10, -3 }, { 140017, 10, -4 }, { 131539, 10, -4 }, { 128229, 10, -4 }, { 1304, 10, -2 }, { 121905, 10, -4 } }, y { { 4074, 10, -4 }, { 4274, 10, -4 }, { -21519, 10, -4 }, { 34272, 10, -4 }, { 24473, 10, -4 }, { 24073, 10, -4 }, { 3728, 10, -4 }, { -36272, 10, -4 }, { 4074, 10, -4 }, { -36618, 10, -4 }, { 4505, 10, -4 }, { -2148, 10, -3 }, { -5925, 10, -4 }, { -11064, 10, -4 }, { -26619, 10, -4 }, { -11272, 10, -4 }, { -21272, 10, -4 }, { 9174, 10, -4 }, { 19173, 10, -4 }, { 24273, 10, -4 }, { 19373, 10, -4 }, { 9374, 10, -4 }, { -3016, 10, -3 }, { -6272, 10, -4 }, { -26272, 10, -4 }, { -11272, 10, -4 }, { -21272, 10, -4 }, { 4474, 10, -4 }, { -5925, 10, -4 }, { -26619, 10, -4 }, { -11064, 10, -4 }, { -2148, 10, -3 }, { 39372, 10, -4 }, { 19574, 10, -4 }, { -5495, 10, -4 }, { -27049, 10, -4 }, { -10847, 10, -4 }, { -21697, 10, -4 }, { -5814, 10, -4 }, { 9604, 10, -4 }, { -2774, 10, -4 }, { -5227, 10, -4 }, { -12125, 10, -4 }, { -31409, 10, -4 }, { -31316, 10, -4 }, { 12211, 10, -4 }, { 25373, 10, -4 }, { 27435, 10, -4 }, { 25573, 10, -4 }, { 3174, 10, -4 }, { -2708, 10, -3 }, { -35541, 10, -4 }, { -33239, 10, -4 }, { -269, 10, -2 }, { 9879, 10, -4 }, { 1437, 10, -4 }, { -93, 10, -3 }, { 30272, 10, -4 }, { 6828, 10, -4 }, { -39372, 10, -4 }, { 44705, 10, -4 }, { 42534, 10, -4 }, { 34039, 10, -4 }, { 24978, 10, -4 }, { 16536, 10, -4 }, { 14169, 10, -4 }, { -33249, 10, -4 }, { -24818, 10, -4 }, { -11171, 10, -4 }, { -2693, 10, -4 }, { -456, 10, -4 }, { 4271, 10, -4 }, { 12766, 10, -4 }, { 14938, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 31, 31, 32, 35, 36, 37 }, aid2 { 3, 1, 17, 24, 25, 1, 6, 4, 5, 28, 26, 27, 27, 32, 35, 36, 37, 38, 38 } } } } } }, 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 { 96, 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 11 }, { 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 4 }, { 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 '00000371F0783C000000000000000000000000000000000000003460C1 820000000000C14000001A00000800000C54B09803320E800006008802A0520000020800242000 0888010408C81D373686351AA2716025E0110FB987CBECFCCEC100030000180000C20006100030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,9,11-trihydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyl-tetrah ydropyran-2-yl)oxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione" }, { 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 "6,9,11-trihydroxy-7-[(3-hydroxy-4,5-dimethoxy-6-methyl-2-oxa nyl)oxy]-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,9,11-trihydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2- yl)oxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-(4,5-dimethoxy-6-methyl-3-oxidanyl-oxan-2-yl)oxy-4-methoxy -3,9-dimethyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6,9,11-trihydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyl-tetrah ydropyran-2-yl)oxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-quino ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C29H34O11/c1-11-7-8-13-17(25(11)36-4)23(33)19-18(20 (13)30)21(31)14-9-29(3,35)10-15(16(14)22(19)32)40-28-24(34)27(38-6)26(37-5)12( 2)39-28/h7-8,12,15,24,26-28,31-32,34-35H,9-10H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BOCNMPJNEZKZFJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 27, 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 { 558210112, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C29H34O11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 55857366, 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(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC( =C5OC)C)O)(C)O)O)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC( =C5OC)C)O)(C)O)O)OC)OC" }, { 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 { 161, 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 { 558210112, 10, -6 } } }, count { heavy-atom 40, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 139 } }