PC-Compound ::= { id { id cid 5327070 }, 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 }, element { 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, 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, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 16, 16, 19, 12, 44, 13, 45, 14, 46, 21, 22, 21, 26, 17, 61, 18, 62, 20, 65, 28, 70, 13, 14, 34, 15, 35, 16, 36, 17, 37, 38, 39, 40, 19, 20, 41, 22, 21, 42, 43, 28, 24, 25, 47, 48, 26, 49, 50, 27, 51, 52, 53, 54, 29, 55, 56, 59, 60, 30, 57, 58, 31, 63, 64, 32, 66, 67, 33, 68, 69, 71, 72, 73 }, 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, 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 } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 38, parity any, type tetrahedral }, tetrahedral { center 18, above 9, top 20, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 21, bottom 18, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 7, bottom 20, below 43, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 35329, 10, -4 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 4269, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 827, 10, -2 }, { 2, 10, 0 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 25369, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 68671, 10, -4 }, { 79791, 10, -4 }, { 85991, 10, -4 }, { 92191, 10, -4 } }, y { { 4095, 10, -3 }, { 4095, 10, -3 }, { 7095, 10, -3 }, { 6095, 10, -3 }, { 6095, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { 6095, 10, -3 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 4095, 10, -3 }, { 2595, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { -1905, 10, -3 }, { -1405, 10, -3 }, { -2905, 10, -3 }, { -405, 10, -3 }, { -3405, 10, -3 }, { 3095, 10, -3 }, { -4405, 10, -3 }, { -4905, 10, -3 }, { -5905, 10, -3 }, { -6405, 10, -3 }, { -7405, 10, -3 }, { 6405, 10, -3 }, { 5285, 10, -3 }, { 6215, 10, -3 }, { 3745, 10, -3 }, { 3745, 10, -3 }, { 39873, 10, -4 }, { 46776, 10, -4 }, { 3215, 10, -3 }, { 975, 10, -3 }, { 67, 10, -2 }, { 7405, 10, -3 }, { 5785, 10, -3 }, { 6715, 10, -3 }, { -20127, 10, -4 }, { -13224, 10, -4 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -27973, 10, -4 }, { -34876, 10, -4 }, { -5127, 10, -4 }, { 1776, 10, -4 }, { -35127, 10, -4 }, { -28224, 10, -4 }, { -42973, 10, -4 }, { -49876, 10, -4 }, { 357, 10, -2 }, { 357, 10, -2 }, { 2785, 10, -3 }, { 2785, 10, -3 }, { -50127, 10, -4 }, { -43224, 10, -4 }, { 475, 10, -3 }, { -57973, 10, -4 }, { -64876, 10, -4 }, { -65127, 10, -4 }, { -58224, 10, -4 }, { 1975, 10, -3 }, { -7405, 10, -3 }, { -8025, 10, -3 }, { -7405, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wavy, wavy, wedge-down, wedge-down, wavy }, aid1 { 12, 13, 14, 15, 16, 18, 20, 21 }, aid2 { 3, 4, 5, 37, 38, 9, 10, 43 } } } } } }, 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 { 587, 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 11 }, { 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 7 }, { 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 14 }, { 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 '00000371F0783C00000000000000000000000000000000000000244000 000000000000000000001A00000800000814B08003020800000600800000400000000800202000 00080000000811140200000022500005C0000F1003C0E0AC000000000000000000000000000000 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 "(3S,4S,5S)-2-[[(3R,4S)-2-decoxy-3,4-dihydroxy-6-(hydroxymeth yl)-3,4-dihydro-2H-pyran-5-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol" }, { 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 "(3S,4S,5S)-2-[[(3R,4S)-2-decoxy-3,4-dihydroxy-6-(hydroxymeth yl)-3,4-dihydro-2H-pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3S,4S,5S)-2-[[(3R,4S)-2-decoxy-3,4-dihydroxy-6-(hydroxymeth yl)-3,4-dihydro-2H-pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3S,4S,5S)-2-[[(3R,4S)-2-decoxy-6-(hydroxymethyl)-3,4-bis(ox idanyl)-3,4-dihydro-2H-pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3S,4S,5S)-2-[[(3R,4S)-2-decoxy-3,4-dihydroxy-6-methylol-3,4 -dihydro-2H-pyran-5-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H40O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)2 0(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13,15-19,21-29H,2-12H 2,1H3/t13?,15-,16+,17+,18+,19-,21?,22?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XJOBGPHPZLLQKJ-LROOVBSPSA-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 { 480257062, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H40O11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4805464, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCOC1C(C(C(=C(O1)CO)OC2C(C(C(C(O2)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 "CCCCCCCCCCOC1[C@@H]([C@@H](C(=C(O1)CO)OC2[C@H]([C@H]([C@@H]( C(O2)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 { 179, 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 { 480257062, 10, -6 } } }, count { heavy-atom 33, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }