PC-Compound ::= { id { id cid 73581 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 18, 12, 20, 14, 19, 11, 31, 15, 41, 18, 19, 20, 10, 11, 14, 15, 12, 17, 18, 13, 16, 13, 24, 25, 26, 27, 19, 28, 21, 22, 23, 20, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 12, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 10, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 3, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 19, bottom 9, below 28, 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 }, conformers { { x { { 37568, 10, -4 }, { 37548, 10, -4 }, { 55503, 10, -4 }, { 64573, 10, -4 }, { 68802, 10, -4 }, { 24972, 10, -4 }, { 73011, 10, -4 }, { 2, 10, 0 }, { 50605, 10, -4 }, { 42515, 10, -4 }, { 58695, 10, -4 }, { 45605, 10, -4 }, { 55605, 10, -4 }, { 47509, 10, -4 }, { 60487, 10, -4 }, { 63995, 10, -4 }, { 32574, 10, -4 }, { 34488, 10, -4 }, { 63508, 10, -4 }, { 29511, 10, -4 }, { 69294, 10, -4 }, { 593, 10, -2 }, { 73988, 10, -4 }, { 48221, 10, -4 }, { 6167, 10, -3 }, { 54957, 10, -4 }, { 44879, 10, -4 }, { 58703, 10, -4 }, { 26508, 10, -4 }, { 3321, 10, -3 }, { 70589, 10, -4 }, { 74552, 10, -4 }, { 72579, 10, -4 }, { 64036, 10, -4 }, { 64774, 10, -4 }, { 56389, 10, -4 }, { 53826, 10, -4 }, { 73772, 10, -4 }, { 80185, 10, -4 }, { 74205, 10, -4 }, { 74362, 10, -4 } }, y { { -13404, 10, -4 }, { 17244, 10, -4 }, { -19221, 10, -4 }, { -6179, 10, -4 }, { 1538, 10, -4 }, { -879, 10, -4 }, { -16542, 10, -4 }, { 14484, 10, -4 }, { -3967, 10, -4 }, { 1911, 10, -4 }, { 1911, 10, -4 }, { 11422, 10, -4 }, { 11422, 10, -4 }, { -13413, 10, -4 }, { -4018, 10, -4 }, { 10392, 10, -4 }, { 1937, 10, -4 }, { -3953, 10, -4 }, { -13427, 10, -4 }, { 11394, 10, -4 }, { 18872, 10, -4 }, { 19221, 10, -4 }, { 10043, 10, -4 }, { 19509, 10, -4 }, { 12711, 10, -4 }, { 17588, 10, -4 }, { -21496, 10, -4 }, { 192, 10, -3 }, { 657, 10, -4 }, { -423, 10, -3 }, { -7679, 10, -4 }, { 15587, 10, -4 }, { 2413, 10, -3 }, { 22158, 10, -4 }, { 22132, 10, -4 }, { 24696, 10, -4 }, { 16311, 10, -4 }, { 3847, 10, -4 }, { 9826, 10, -4 }, { 16239, 10, -4 }, { -1204, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up }, aid1 { 9, 10, 11, 12, 14, 15 }, aid2 { 15, 17, 4, 24, 27, 5 } } } } } }, 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 { 65, 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 8 }, { 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 2 }, { 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 1 }, { 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 '00000371E0703C000000000000000000000000000001A2448800000000 000000122400000000001A00000800000E54B08003020800000600080000900802000000000000 000001400000111016000000224000052000070001CBEEFCCF8000000000000000000000000000 000184000C000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)2 3-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15 +/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MOLPUWBMSBJXER-YDGSQGCISA-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 { 326100168, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H18O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32629862, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O )CC(=O)O2)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 { 119, 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 { 326100168, 10, -6 } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }