PC-Compound ::= { id { id cid 45480632 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 9, 15, 10, 16, 13, 17, 14, 24, 11, 46, 20, 26, 28, 59, 30, 60, 10, 11, 31, 12, 32, 14, 33, 13, 34, 35, 15, 36, 16, 37, 19, 38, 18, 39, 20, 22, 40, 23, 41, 42, 21, 43, 21, 44, 45, 27, 47, 48, 25, 49, 25, 50, 51, 52, 28, 30, 53, 29, 54, 29, 55, 56, 57, 58 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 11, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 21, bottom 17, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 28, bottom 30, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 29, bottom 26, below 55, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 22, lbottom 54, right 29, rtop 28, rbottom 56, parity same, type planar } }, 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 }, conformers { { x { { 42481, 10, -4 }, { 53542, 10, -4 }, { 69196, 10, -4 }, { 25293, 10, -4 }, { 25163, 10, -4 }, { 66106, 10, -4 }, { 9032, 10, -3 }, { 61934, 10, -4 }, { 4318, 10, -3 }, { 52564, 10, -4 }, { 34122, 10, -4 }, { 61125, 10, -4 }, { 60187, 10, -4 }, { 34849, 10, -4 }, { 51177, 10, -4 }, { 44624, 10, -4 }, { 71422, 10, -4 }, { 46923, 10, -4 }, { 48952, 10, -4 }, { 65187, 10, -4 }, { 55187, 10, -4 }, { 82318, 10, -4 }, { 40254, 10, -4 }, { 22966, 10, -4 }, { 29613, 10, -4 }, { 74578, 10, -4 }, { 9105, 10, -3 }, { 85525, 10, -4 }, { 92386, 10, -4 }, { 71673, 10, -4 }, { 35564, 10, -4 }, { 60265, 10, -4 }, { 33742, 10, -4 }, { 63733, 10, -4 }, { 67113, 10, -4 }, { 6758, 10, -3 }, { 2749, 10, -3 }, { 43289, 10, -4 }, { 52538, 10, -4 }, { 76241, 10, -4 }, { 50764, 10, -4 }, { 52524, 10, -4 }, { 42907, 10, -4 }, { 59433, 10, -4 }, { 52497, 10, -4 }, { 2, 10, 0 }, { 79907, 10, -4 }, { 87223, 10, -4 }, { 42929, 10, -4 }, { 17372, 10, -4 }, { 19112, 10, -4 }, { 26922, 10, -4 }, { 6864, 10, -3 }, { 96433, 10, -4 }, { 91702, 10, -4 }, { 98352, 10, -4 }, { 77828, 10, -4 }, { 7201, 10, -3 }, { 96519, 10, -4 }, { 60133, 10, -4 } }, y { { -424, 10, -3 }, { -29958, 10, -4 }, { 1495, 10, -4 }, { -36113, 10, -4 }, { -16163, 10, -4 }, { 30029, 10, -4 }, { 44699, 10, -4 }, { 4889, 10, -3 }, { -14632, 10, -4 }, { -19152, 10, -4 }, { -20606, 10, -4 }, { -13218, 10, -4 }, { -2844, 10, -4 }, { -31431, 10, -4 }, { 1495, 10, -4 }, { -36139, 10, -4 }, { 11244, 10, -4 }, { -46529, 10, -4 }, { 11244, 10, -4 }, { 19062, 10, -4 }, { 19062, 10, -4 }, { 9701, 10, -4 }, { -54822, 10, -4 }, { -46497, 10, -4 }, { -54808, 10, -4 }, { 37052, 10, -4 }, { 16397, 10, -4 }, { 35924, 10, -4 }, { 2732, 10, -3 }, { 46621, 10, -4 }, { -10856, 10, -4 }, { -22751, 10, -4 }, { -14417, 10, -4 }, { -18843, 10, -4 }, { -11611, 10, -4 }, { -7037, 10, -4 }, { -27177, 10, -4 }, { 4661, 10, -4 }, { -3924, 10, -3 }, { 4242, 10, -4 }, { -51395, 10, -4 }, { -43872, 10, -4 }, { 12624, 10, -4 }, { 25319, 10, -4 }, { 24648, 10, -4 }, { -19596, 10, -4 }, { 3988, 10, -4 }, { 5909, 10, -4 }, { -60415, 10, -4 }, { -43824, 10, -4 }, { -51353, 10, -4 }, { -60394, 10, -4 }, { 38837, 10, -4 }, { 13321, 10, -4 }, { 3646, 10, -3 }, { 29008, 10, -4 }, { 47365, 10, -4 }, { 52812, 10, -4 }, { 44845, 10, -4 }, { 54822, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 9, 10, 11, 13, 14, 15, 16, 17, 20, 26, 28 }, aid2 { 31, 32, 5, 36, 37, 38, 39, 40, 44, 30, 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 693, 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 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 3 }, { 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 '00000371E0783C00000000000000000000000000000000000000244800 000408100000900000001A00000800000814A08002000000000600800020420000000000200000 08080000000801140200210002500005C0000B3003C0E0AC000000000000000000000000000000 0000000000000000'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/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-1 7(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-1 1H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VDRIXSJOPKVWKM-HXGIDPQASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 1, 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 { 422194068, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H30O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4224688, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C=CCOC2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3C2O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C /C=C\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O" }, { 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 { 107, 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 { 422194068, 10, -6 } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }