PC-Compound ::= { id { id cid 772 }, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112 }, element { s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 28, 31, 32, 32, 35, 36, 37, 40, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 48, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 64, 65, 65, 67, 67, 69, 70, 70, 70 }, aid2 { 24, 26, 27, 43, 11, 28, 29, 30, 14, 31, 33, 34, 17, 36, 38, 39, 22, 40, 41, 42, 48, 49, 48, 50, 47, 56, 53, 54, 53, 55, 46, 58, 63, 56, 65, 52, 51, 96, 57, 98, 61, 60, 99, 62, 100, 63, 101, 64, 102, 67, 66, 103, 104, 66, 105, 109, 68, 110, 68, 111, 69, 112, 45, 85, 59, 69, 97, 46, 48, 71, 47, 72, 49, 73, 74, 60, 75, 51, 54, 76, 52, 77, 53, 78, 79, 66, 80, 57, 58, 81, 61, 82, 59, 83, 67, 84, 63, 86, 87, 88, 62, 89, 64, 90, 91, 65, 92, 68, 93, 94, 95, 70, 106, 107, 108 }, order { single, double, double, single, single, single, double, double, single, single, double, double, single, single, double, double, 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, double, single, single, single, single, double, 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, 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 45, above 43, top 46, bottom 48, below 71, parity any, type tetrahedral }, tetrahedral { center 46, above 11, top 45, bottom 47, below 72, parity any, type tetrahedral }, tetrahedral { center 47, above 8, top 46, bottom 49, below 73, parity any, type tetrahedral }, tetrahedral { center 48, above 6, top 7, bottom 45, below 74, parity any, type tetrahedral }, tetrahedral { center 49, above 6, top 47, bottom 60, below 75, parity any, type tetrahedral }, tetrahedral { center 50, above 7, top 51, bottom 54, below 76, parity any, type tetrahedral }, tetrahedral { center 51, above 15, top 50, bottom 52, below 77, parity any, type tetrahedral }, tetrahedral { center 52, above 14, top 51, bottom 53, below 78, parity any, type tetrahedral }, tetrahedral { center 53, above 9, top 10, bottom 52, below 79, parity any, type tetrahedral }, tetrahedral { center 54, above 9, top 50, bottom 66, below 80, parity any, type tetrahedral }, tetrahedral { center 55, above 10, top 57, bottom 58, below 81, parity any, type tetrahedral }, tetrahedral { center 56, above 8, top 13, bottom 61, below 82, parity any, type tetrahedral }, tetrahedral { center 57, above 16, top 55, bottom 59, below 83, parity any, type tetrahedral }, tetrahedral { center 58, above 12, top 55, bottom 67, below 84, parity any, type tetrahedral }, tetrahedral { center 59, above 44, top 57, bottom 63, below 86, parity any, type tetrahedral }, tetrahedral { center 61, above 17, top 56, bottom 62, below 89, parity any, type tetrahedral }, tetrahedral { center 62, above 19, top 61, bottom 64, below 90, parity any, type tetrahedral }, tetrahedral { center 63, above 12, top 20, bottom 59, below 91, parity any, type tetrahedral }, tetrahedral { center 64, above 21, top 62, bottom 65, below 92, parity any, type tetrahedral }, tetrahedral { center 65, above 13, top 64, bottom 68, below 93, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 158564, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 149904, 10, -4 }, { 159904, 10, -4 }, { 139904, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 66592, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 80622, 10, -4 }, { 77331, 10, -4 }, { 92573, 10, -4 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 115263, 10, -4 }, { 111972, 10, -4 }, { 132583, 10, -4 }, { 49272, 10, -4 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 77331, 10, -4 }, { 135874, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 135138, 10, -4 }, { 139123, 10, -4 }, { 89282, 10, -4 }, { 135874, 10, -4 }, { 123923, 10, -4 }, { 85991, 10, -4 }, { 3732, 10, -3 }, { 163933, 10, -4 }, { 49272, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 156104, 10, -4 }, { 149904, 10, -4 }, { 143704, 10, -4 }, { 123923, 10, -4 }, { 85991, 10, -4 }, { 2, 10, 0 }, { 155273, 10, -4 } }, y { { 3345, 10, -3 }, { 1345, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { -1655, 10, -3 }, { -1155, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { -1155, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { 1845, 10, -3 }, { -4155, 10, -3 }, { -1655, 10, -3 }, { 3345, 10, -3 }, { 3845, 10, -3 }, { 3345, 10, -3 }, { 4211, 10, -3 }, { 2479, 10, -3 }, { 845, 10, -3 }, { 2211, 10, -3 }, { 479, 10, -3 }, { -2155, 10, -3 }, { -2655, 10, -3 }, { -2521, 10, -3 }, { -789, 10, -3 }, { -4155, 10, -3 }, { -2155, 10, -3 }, { 2845, 10, -3 }, { -2521, 10, -3 }, { -789, 10, -3 }, { -3655, 10, -3 }, { -2655, 10, -3 }, { -2655, 10, -3 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { 1845, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -155, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { -1155, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { 1345, 10, -3 }, { -3155, 10, -3 }, { -2655, 10, -3 }, { 2845, 10, -3 }, { -1155, 10, -3 }, { -3155, 10, -3 }, { 3345, 10, -3 }, { 4345, 10, -3 }, { 2155, 10, -3 }, { 1035, 10, -3 }, { 655, 10, -3 }, { 1965, 10, -3 }, { -465, 10, -3 }, { 1035, 10, -3 }, { 655, 10, -3 }, { -465, 10, -3 }, { -275, 10, -3 }, { 2155, 10, -3 }, { -275, 10, -3 }, { -845, 10, -3 }, { 1965, 10, -3 }, { -465, 10, -3 }, { 3155, 10, -3 }, { 2155, 10, -3 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -1035, 10, -3 }, { -3275, 10, -3 }, { 1965, 10, -3 }, { -3465, 10, -3 }, { -2345, 10, -3 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -775, 10, -3 }, { 3155, 10, -3 }, { 2465, 10, -3 }, { -1345, 10, -3 }, { -3775, 10, -3 }, { 1535, 10, -3 }, { -4465, 10, -3 }, { 3965, 10, -3 }, { 4465, 10, -3 }, { 1155, 10, -3 }, { 4345, 10, -3 }, { 4965, 10, -3 }, { 4345, 10, -3 }, { -2775, 10, -3 }, { -2965, 10, -3 }, { -2775, 10, -3 }, { -3965, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 63, 64, 65 }, aid2 { 43, 11, 8, 7, 60, 7, 15, 14, 10, 66, 10, 8, 16, 67, 44, 17, 19, 20, 21, 68 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 241, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 38 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 15 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 21 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07B3E00700000000000000000000000000000000000244891 200000000000000000001E0010480000083CF18007020802C00680080001901832000000000000 000081480000131016008004274000073600970001FA7C0F400000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[6-[6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahy dropyran-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-2-(h ydroxymethyl)-5-(sulfoamino)-4-sulfooxy-tetrahydropyran-3-yl]oxy-3,4-dihydroxy -5-sulfooxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[[6-[[6-[[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)-3-o xanyl]oxy]-2-carboxy-4-hydroxy-5-sulfooxy-3-oxanyl]oxy]-2-(hydroxymethyl)-5-(s ulfoamino)-4-sulfooxy-3-oxanyl]oxy]-3,4-dihydroxy-5-sulfooxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[6-[6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3- yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoa mino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[6-[6-[5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxa n-3-yl]oxy-2-carboxy-4-oxidanyl-5-sulfooxy-oxan-3-yl]oxy-2-(hydroxymethyl)-5-( sulfoamino)-4-sulfooxy-oxan-3-yl]oxy-3,4-bis(oxidanyl)-5-sulfooxy-oxane-2-carb oxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-[6-[6-[5-acetamido-4,6-dihydroxy-2-(sulfoxymethyl)tetrahyd ropyran-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfoxy-tetrahydropyran-3-yl]oxy-2-meth ylol-5-(sulfoamino)-4-sulfoxy-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-5-sulfoxy -tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-5 5-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66 (40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(3 2)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H ,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "HTTJABKRGRZYRN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -108, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1134006995, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H42N2O37S5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 113492788, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C (C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(= O)(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C (C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(= O)(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 652, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1134006995, 10, -6 } } }, count { heavy-atom 70, 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 2 } }