PC-Compound ::= { id { id cid 65348 }, 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 }, element { cl, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 70, 14, 20, 20, 24, 15, 52, 23, 60, 25, 61, 27, 62, 26, 31, 64, 32, 33, 36, 40, 22, 56, 57, 16, 18, 41, 16, 17, 26, 42, 43, 19, 44, 45, 19, 25, 27, 21, 46, 22, 47, 48, 23, 49, 24, 50, 30, 51, 28, 31, 29, 29, 32, 33, 53, 54, 55, 58, 59, 34, 35, 35, 36, 37, 38, 39, 63, 39, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 16, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 21, bottom 3, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 13, top 21, bottom 23, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 24, bottom 22, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 30, bottom 23, below 51, parity counterclockwise, type tetrahedral } }, coords { { type { twod, submitted }, 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 }, conformers { { x { { 49147, 10, -4 }, { 40043, 10, -4 }, { 22724, 10, -4 }, { 25901, 10, -4 }, { 5636, 10, -4 }, { 57528, 10, -4 }, { 57528, 10, -4 }, { 15834, 10, -4 }, { 5901, 10, -4 }, { 75012, 10, -4 }, { 75012, 10, -4 }, { 93384, 10, -4 }, { 23071, 10, -4 }, { 39928, 10, -4 }, { 30867, 10, -4 }, { 30867, 10, -4 }, { 39928, 10, -4 }, { 48867, 10, -4 }, { 48867, 10, -4 }, { 31442, 10, -4 }, { 31557, 10, -4 }, { 22956, 10, -4 }, { 14238, 10, -4 }, { 14122, 10, -4 }, { 57528, 10, -4 }, { 20867, 10, -4 }, { 57528, 10, -4 }, { 66188, 10, -4 }, { 66188, 10, -4 }, { 5405, 10, -4 }, { 15901, 10, -4 }, { 75127, 10, -4 }, { 75127, 10, -4 }, { 84188, 10, -4 }, { 84188, 10, -4 }, { 935, 10, -2 }, { 935, 10, -2 }, { 102937, 10, -4 }, { 102937, 10, -4 }, { 101986, 10, -4 }, { 34589, 10, -4 }, { 28777, 10, -4 }, { 24759, 10, -4 }, { 35992, 10, -4 }, { 43974, 10, -4 }, { 36846, 10, -4 }, { 3765, 10, -3 }, { 33745, 10, -4 }, { 17622, 10, -4 }, { 1431, 10, -3 }, { 14051, 10, -4 }, { 29021, 10, -4 }, { 2367, 10, -4 }, { 0, 10, 0 }, { 8443, 10, -4 }, { 28476, 10, -4 }, { 17738, 10, -4 }, { 14848, 10, -4 }, { 21735, 10, -4 }, { 231, 10, -4 }, { 62897, 10, -4 }, { 52158, 10, -4 }, { 93428, 10, -4 }, { 2822, 10, -4 }, { 108295, 10, -4 }, { 108295, 10, -4 }, { 105148, 10, -4 }, { 107319, 10, -4 }, { 98824, 10, -4 }, { 59147, 10, -4 } }, y { { 0, 10, 0 }, { 68935, 10, -4 }, { 69135, 10, -4 }, { 34702, 10, -4 }, { 89334, 10, -4 }, { 68589, 10, -4 }, { 28589, 10, -4 }, { 51983, 10, -4 }, { 34624, 10, -4 }, { 68935, 10, -4 }, { 28243, 10, -4 }, { 69366, 10, -4 }, { 99133, 10, -4 }, { 58936, 10, -4 }, { 43381, 10, -4 }, { 53797, 10, -4 }, { 38242, 10, -4 }, { 53589, 10, -4 }, { 43589, 10, -4 }, { 74035, 10, -4 }, { 84034, 10, -4 }, { 89134, 10, -4 }, { 84235, 10, -4 }, { 74235, 10, -4 }, { 58589, 10, -4 }, { 43342, 10, -4 }, { 38589, 10, -4 }, { 53589, 10, -4 }, { 43589, 10, -4 }, { 69336, 10, -4 }, { 34663, 10, -4 }, { 58936, 10, -4 }, { 38242, 10, -4 }, { 53797, 10, -4 }, { 43381, 10, -4 }, { 59366, 10, -4 }, { 37812, 10, -4 }, { 54014, 10, -4 }, { 43164, 10, -4 }, { 74466, 10, -4 }, { 62087, 10, -4 }, { 59634, 10, -4 }, { 52736, 10, -4 }, { 33452, 10, -4 }, { 33545, 10, -4 }, { 77073, 10, -4 }, { 82887, 10, -4 }, { 89835, 10, -4 }, { 92296, 10, -4 }, { 90434, 10, -4 }, { 68036, 10, -4 }, { 29344, 10, -4 }, { 7474, 10, -3 }, { 66298, 10, -4 }, { 63931, 10, -4 }, { 102171, 10, -4 }, { 102295, 10, -4 }, { 28553, 10, -4 }, { 32565, 10, -4 }, { 86297, 10, -4 }, { 71689, 10, -4 }, { 25489, 10, -4 }, { 31612, 10, -4 }, { 29243, 10, -4 }, { 57135, 10, -4 }, { 40043, 10, -4 }, { 69132, 10, -4 }, { 77628, 10, -4 }, { 79799, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 18, 18, 19, 20, 22, 23, 24, 25, 27, 28, 34, 34, 35, 36, 37, 38 }, aid2 { 2, 4, 19, 25, 27, 2, 13, 5, 30, 28, 29, 29, 35, 36, 37, 38, 39, 39 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 977, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07A3C000400000000000000000000000000000000003460C1 820000000000C14000001E00100800000C7CF19807320E804006008802A0520002020800242000 0888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C20006100030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahyd ropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro- 7H-tetracene-5,12-dione;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxany l]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-te tracene-5,12-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl ]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene -5,12-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2 -yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H -tetracene-5,12-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahyd ropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetra cene-5,12-quinone;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8 -27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11 )25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-, 17-,22-,27-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MWWSFMDVAYGXBV-FGBSZODSSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 579150738, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C27H30ClNO11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5799802, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C 5OC)O)(C(=O)CO)O)N)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C 23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 206, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 579150738, 10, -6 } } }, count { heavy-atom 40, 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 2, tautomers 81 } }