PC-Compound ::= { id { id cid 5312151 }, 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 { s, s, s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25, 26, 27, 38, 41, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54 }, aid2 { 12, 20, 23, 24, 13, 21, 28, 29, 14, 22, 30, 31, 15, 25, 32, 33, 16, 26, 34, 35, 17, 27, 36, 37, 18, 38, 39, 40, 19, 41, 42, 43, 44, 46, 44, 51, 46, 52, 45, 47, 48, 49, 50, 51, 53, 54, 67, 68, 69, 70, 71, 72, 73, 74, 45, 53, 47, 55, 48, 56, 51, 57, 49, 58, 50, 59, 52, 60, 61, 54, 62, 63, 64, 65, 66 }, order { single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 44, above 9, top 45, bottom 10, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 12, top 47, bottom 44, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 9, top 48, bottom 11, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 13, top 45, bottom 51, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 14, top 46, bottom 49, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 15, top 50, bottom 48, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 16, top 49, bottom 52, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 10, top 47, bottom 17, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 11, top 50, bottom 54, below 62, parity clockwise, 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 { { 3393, 10, -3 }, { 52652, 10, -4 }, { 56312, 10, -4 }, { 82293, 10, -4 }, { 99614, 10, -4 }, { 80992, 10, -4 }, { 35212, 10, -4 }, { 99614, 10, -4 }, { 56312, 10, -4 }, { 66312, 10, -4 }, { 73633, 10, -4 }, { 43712, 10, -4 }, { 61312, 10, -4 }, { 56312, 10, -4 }, { 73633, 10, -4 }, { 90953, 10, -4 }, { 78913, 10, -4 }, { 44723, 10, -4 }, { 90953, 10, -4 }, { 24149, 10, -4 }, { 57652, 10, -4 }, { 56312, 10, -4 }, { 3185, 10, -3 }, { 36009, 10, -4 }, { 90953, 10, -4 }, { 108274, 10, -4 }, { 90774, 10, -4 }, { 43992, 10, -4 }, { 47652, 10, -4 }, { 46312, 10, -4 }, { 66312, 10, -4 }, { 77293, 10, -4 }, { 87293, 10, -4 }, { 104614, 10, -4 }, { 94614, 10, -4 }, { 83071, 10, -4 }, { 71211, 10, -4 }, { 25702, 10, -4 }, { 32122, 10, -4 }, { 38302, 10, -4 }, { 108274, 10, -4 }, { 94614, 10, -4 }, { 104614, 10, -4 }, { 56312, 10, -4 }, { 53222, 10, -4 }, { 64973, 10, -4 }, { 61312, 10, -4 }, { 64973, 10, -4 }, { 73633, 10, -4 }, { 82293, 10, -4 }, { 69402, 10, -4 }, { 82293, 10, -4 }, { 46802, 10, -4 }, { 90953, 10, -4 }, { 48838, 10, -4 }, { 59603, 10, -4 }, { 66836, 10, -4 }, { 59603, 10, -4 }, { 68263, 10, -4 }, { 87662, 10, -4 }, { 70372, 10, -4 }, { 82293, 10, -4 }, { 40606, 10, -4 }, { 45939, 10, -4 }, { 97059, 10, -4 }, { 93074, 10, -4 }, { 2, 10, 0 }, { 54552, 10, -4 }, { 50943, 10, -4 }, { 90953, 10, -4 }, { 113643, 10, -4 }, { 94922, 10, -4 }, { 21094, 10, -4 }, { 113643, 10, -4 } }, y { { -16413, 10, -4 }, { -36279, 10, -4 }, { 34109, 10, -4 }, { 39109, 10, -4 }, { 19109, 10, -4 }, { -28273, 10, -4 }, { 10071, 10, -4 }, { -10891, 10, -4 }, { 4109, 10, -4 }, { -5891, 10, -4 }, { 4109, 10, -4 }, { -18492, 10, -4 }, { -31279, 10, -4 }, { 24109, 10, -4 }, { 34109, 10, -4 }, { 24109, 10, -4 }, { -18492, 10, -4 }, { 6981, 10, -4 }, { -5891, 10, -4 }, { -14333, 10, -4 }, { -4494, 10, -3 }, { 44109, 10, -4 }, { -26193, 10, -4 }, { -6631, 10, -4 }, { 44109, 10, -4 }, { 14109, 10, -4 }, { -26194, 10, -4 }, { -41279, 10, -4 }, { -27619, 10, -4 }, { 34109, 10, -4 }, { 34109, 10, -4 }, { 47769, 10, -4 }, { 30449, 10, -4 }, { 27769, 10, -4 }, { 10449, 10, -4 }, { -38055, 10, -4 }, { -30352, 10, -4 }, { 13161, 10, -4 }, { 56, 10, -3 }, { 19581, 10, -4 }, { -15891, 10, -4 }, { -19551, 10, -4 }, { -2231, 10, -4 }, { -5891, 10, -4 }, { -15402, 10, -4 }, { 9109, 10, -4 }, { -21279, 10, -4 }, { 19109, 10, -4 }, { 24109, 10, -4 }, { 19109, 10, -4 }, { -15402, 10, -4 }, { 9109, 10, -4 }, { -2801, 10, -4 }, { 4109, 10, -4 }, { -11018, 10, -4 }, { 12209, 10, -4 }, { -24094, 10, -4 }, { 16009, 10, -4 }, { 27209, 10, -4 }, { 16009, 10, -4 }, { -21525, 10, -4 }, { 2909, 10, -4 }, { -3017, 10, -4 }, { -894, 10, -3 }, { 3032, 10, -4 }, { 9935, 10, -4 }, { -18941, 10, -4 }, { -50309, 10, -4 }, { 47209, 10, -4 }, { 50309, 10, -4 }, { 17209, 10, -4 }, { -30802, 10, -4 }, { 9012, 10, -4 }, { -12791, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 44, 45, 46, 47, 48, 49, 50, 51, 52 }, aid2 { 9, 12, 9, 13, 14, 15, 16, 17, 54 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 221, 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 35 }, { 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 8 }, { 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 20 }, { 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 '00000371E0703E00780000000000000000000000000120000000240000 000000000000000000001A00000800000814B08003000800000480000000000030000000000000 000000000000110002000000220000050000060001C0600C000000000000000000000000000000 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 "[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3 S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahyd ropyran-4-yl] hydrogen sulfate" }, { 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 "sulfuric acid [(2R,3S,4S,5R)-2,4-disulfooxy-5-(sulfooxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-t risulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-3-oxolanyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,4S,5R)-2,4-disulfooxy-5-(sulfooxymethyl)-5-[(2S,3R,4 S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,4S,5R)-2,4-disulfooxy-5-(sulfooxymethyl)-5-[(2S,3R,4 S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-oxolan-3-yl] hydrogen sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "sulfuric acid [(2R,3R,4S,5R,6S)-3,5-disulfoxy-2-(sulfoxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-tris ulfoxy-2-(sulfoxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C11H20O35S8/c12-47(13,14)36-1-3-4(41-49(18,19)20)5( 42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32 )7(44-52(27,28)29)10(40-11)46-54(33,34)35/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17 )(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/t3-, 4-,5+,6-,7+,8+,9+,10-,11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "DOSTXGNEHLRCCN-GQRKCPRYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -85, 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 { 96775508, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C11H20O35S8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 9687755, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(= O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C @H](O2)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O) O)OS(=O)(=O)O)OS(=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 { 604, 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 { 96775508, 10, -5 } } }, count { heavy-atom 54, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }