PC-Compound ::= { id { id cid 24836924 }, 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, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, element { o, o, o, o, o, 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, 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, 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, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 46, 47, 47, 47 }, aid2 { 22, 25, 21, 29, 25, 26, 28, 34, 29, 36, 30, 37, 23, 72, 24, 73, 37, 42, 27, 79, 31, 80, 35, 46, 32, 81, 33, 84, 40, 47, 38, 85, 39, 86, 41, 87, 44, 91, 45, 95, 22, 23, 48, 30, 49, 24, 50, 25, 51, 52, 27, 28, 53, 31, 54, 41, 55, 32, 56, 57, 58, 34, 59, 33, 60, 35, 61, 43, 62, 36, 63, 44, 64, 38, 65, 39, 66, 40, 67, 42, 68, 69, 70, 45, 71, 74, 75, 76, 77, 78, 82, 83, 88, 89, 90, 92, 93, 94 }, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 22, bottom 23, below 48, parity any, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 30, below 49, parity any, type tetrahedral }, tetrahedral { center 23, above 7, top 21, bottom 24, below 50, parity any, type tetrahedral }, tetrahedral { center 24, above 8, top 23, bottom 25, below 51, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 3, bottom 24, below 52, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 27, bottom 28, below 53, parity any, type tetrahedral }, tetrahedral { center 27, above 10, top 26, bottom 31, below 54, parity any, type tetrahedral }, tetrahedral { center 28, above 4, top 26, bottom 41, below 55, parity any, type tetrahedral }, tetrahedral { center 29, above 2, top 5, bottom 32, below 56, parity any, type tetrahedral }, tetrahedral { center 31, above 11, top 27, bottom 34, below 59, parity any, type tetrahedral }, tetrahedral { center 32, above 13, top 29, bottom 33, below 60, parity any, type tetrahedral }, tetrahedral { center 33, above 14, top 32, bottom 35, below 61, parity any, type tetrahedral }, tetrahedral { center 34, above 4, top 31, bottom 43, below 62, parity any, type tetrahedral }, tetrahedral { center 35, above 12, top 33, bottom 36, below 63, parity any, type tetrahedral }, tetrahedral { center 36, above 5, top 35, bottom 44, below 64, parity any, type tetrahedral }, tetrahedral { center 37, above 6, top 9, bottom 38, below 65, parity any, type tetrahedral }, tetrahedral { center 38, above 16, top 37, bottom 39, below 66, parity any, type tetrahedral }, tetrahedral { center 39, above 17, top 38, bottom 40, below 67, parity any, type tetrahedral }, tetrahedral { center 40, above 15, top 39, bottom 42, below 68, parity any, type tetrahedral }, tetrahedral { center 42, above 9, top 40, bottom 45, below 71, 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, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 57932, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 54641, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 75252, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92573, 10, -4 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 115263, 10, -4 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 63301, 10, -4 }, { 85991, 10, -4 }, { 63301, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 40611, 10, -4 }, { 89282, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 23291, 10, -4 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 137953, 10, -4 } }, y { { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 131, 10, -2 }, { 19, 10, -2 }, { 112, 10, -2 }, { -112, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { 188, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -431, 10, -2 }, { 412, 10, -2 }, { 431, 10, -2 }, { -319, 10, -2 }, { 412, 10, -2 }, { 188, 10, -2 }, { 131, 10, -2 }, { 169, 10, -2 }, { 281, 10, -2 }, { 169, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 38, 10, -2 }, { 69, 10, -2 }, { -162, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -462, 10, -2 }, { -531, 10, -2 }, { 462, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 531, 10, -2 }, { 312, 10, -2 }, { 381, 10, -2 }, { -81, 10, -2 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 69, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 69, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42 }, aid2 { 2, 30, 7, 8, 3, 3, 10, 41, 2, 11, 13, 14, 43, 12, 44, 6, 16, 17, 15, 45 } } } } } }, 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 { 95, 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 20 }, { 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 11 }, { 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 12 }, { 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 '00000371F0783E00000000000000000000000000000000000000244891 200000000000000000001A00000800000814B08003020800000600000000000000000000000000 000000000000111002000000224000050000070001C0E02C000000000000000000000000000000 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 "5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropy ran-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-y l]oxymethyl]-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-2-methyl -tetrahydropyran-3,4-diol" }, { 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-[[5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-oxanyl]o xy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-oxanyl]oxymethyl]-3,4-dihy droxy-2-oxanyl]oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy -6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydro xyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-(hydroxymethyl)-5-[5-[6-(hydroxymethyl)-5-methoxy-3,4-bis( oxidanyl)oxan-2-yl]oxy-6-[[6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2 -yl]oxymethyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-oxane-3,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[5-(3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-y l)oxy-6-[(3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]-3 ,4-dihydroxy-tetrahydropyran-2-yl]oxy-2-methyl-6-methylol-tetrahydropyran-3,4- diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20 (38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15 (33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YJISHJVIRFPGGN-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 { -75, 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 { 692273894, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H48O20" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 69265802, 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)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C (C(C(C(O4)CO)OC)O)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 "CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C (C(C(C(O4)CO)OC)O)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 { 306, 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 { 692273894, 10, -6 } } }, count { heavy-atom 47, atom-chiral 20, atom-chiral-def 0, atom-chiral-undef 20, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }