PC-Compound ::= { id { id cid 30231 }, 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 }, element { o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 43, 43, 43 }, aid2 { 16, 19, 21, 22, 19, 25, 17, 59, 21, 28, 18, 60, 20, 61, 23, 62, 24, 63, 26, 64, 31, 69, 32, 70, 34, 42, 43, 40, 76, 17, 21, 44, 18, 45, 22, 46, 20, 47, 23, 48, 49, 26, 50, 24, 51, 25, 52, 27, 53, 54, 55, 56, 57, 58, 29, 30, 32, 65, 31, 66, 33, 33, 34, 35, 36, 67, 68, 37, 71, 72, 38, 39, 40, 73, 41, 74, 42, 42, 75, 77, 78, 79 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 1, top 21, bottom 17, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 18, bottom 16, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 22, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 20, bottom 3, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 23, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 5, bottom 16, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 18, bottom 26, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 8, top 20, bottom 24, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 23, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 27, bottom 24, below 53, 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 }, conformers { { x { { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 68671, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 152813, 10, -4 }, { 146613, 10, -4 }, { 140413, 10, -4 } }, y { { 905, 10, -3 }, { -1595, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -2095, 10, -3 }, { 2905, 10, -3 }, { 3905, 10, -3 }, { 2905, 10, -3 }, { -3595, 10, -3 }, { -95, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { -2095, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 1405, 10, -3 }, { -3095, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 215, 10, -3 }, { 25, 10, -3 }, { -2215, 10, -3 }, { 785, 10, -3 }, { 3025, 10, -3 }, { 25, 10, -3 }, { -2405, 10, -3 }, { 3215, 10, -3 }, { 2095, 10, -3 }, { 785, 10, -3 }, { -36776, 10, -4 }, { -29873, 10, -4 }, { 3681, 10, -4 }, { 595, 10, -3 }, { 14419, 10, -4 }, { -405, 10, -3 }, { -1785, 10, -3 }, { 3525, 10, -3 }, { 4215, 10, -3 }, { 2595, 10, -3 }, { -4215, 10, -3 }, { -1905, 10, -3 }, { 525, 10, -3 }, { -112, 10, -2 }, { -112, 10, -2 }, { -405, 10, -3 }, { -3405, 10, -3 }, { -257, 10, -2 }, { -257, 10, -2 }, { -2715, 10, -3 }, { -285, 10, -3 }, { 525, 10, -3 }, { -2715, 10, -3 }, { 905, 10, -3 }, { 1525, 10, -3 }, { 905, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 28, 29, 30, 31, 32, 37, 37, 38, 39, 40, 41 }, aid2 { 1, 4, 6, 1, 7, 5, 26, 8, 9, 27, 29, 30, 32, 31, 33, 33, 38, 39, 40, 41, 42, 42 } } } } } }, 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 { 882, 10, 0 } }, { 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 15 }, { 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 9 }, { 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 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783C00000000000000000000000000000000000000346881 000000000000014000001A00000800000C14B09803320E800006008802A0520000020800242000 0888010688C81D373686351AA27963A5E0150FB907C8ECFCCE2000010800084000400002100010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2 S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropy ran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one" }, { 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 "1-[4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[ (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dih ydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2 S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydro xyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S) -6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6 -bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R ,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-y l]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24 (37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39 -2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24 -,25+,26+,27-,28+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ITVGXXMINPYUHD-CUVHLRMHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -3, 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 { 61220542, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C28H36O15" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 61257644, 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)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C( C=C4)OC)O)O)CO)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@ H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)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 { 245, 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 { 61220542, 10, -5 } } }, count { heavy-atom 43, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 178 } }