PC-Compounds ::= { { id { id cid 59153460 }, 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 }, element { 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 }, radical { { aid 20, type doublet } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 37, 25, 56, 25, 5, 7, 26, 6, 27, 28, 8, 29, 10, 30, 9, 31, 14, 32, 33, 12, 34, 15, 18, 35, 36, 15, 40, 16, 20, 38, 39, 41, 42, 43, 44, 25, 45, 46, 19, 21, 47, 48, 19, 49, 50, 22, 51, 23, 52, 24, 53, 24, 54, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 5, below 26, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 5, lbottom 29, right 8, rtop 9, rbottom 31, parity same, type planar }, planar { left 7, ltop 4, lbottom 30, right 10, rtop 34, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 40, right 15, rtop 11, rbottom 44, parity same, type planar }, planar { left 18, ltop 11, lbottom 49, right 19, rtop 17, rbottom 50, parity same, type planar }, planar { left 21, ltop 17, lbottom 52, right 23, rtop 24, rbottom 54, parity same, type planar }, planar { left 22, ltop 20, lbottom 53, right 24, rtop 55, rbottom 23, parity opposite, 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 }, conformers { { x { { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 6538, 10, -3 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 77331, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 54641, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 85991, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 100021, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 108681, 10, -4 }, { 108681, 10, -4 }, { 6001, 10, -3 }, { 100021, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 2, 10, 0 } }, y { { 75, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 144, 10, -2 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 113, 10, -2 }, { 287, 10, -2 }, { 194, 10, -2 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { 113, 10, -2 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 44, 10, -2 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { 287, 10, -2 }, { 42869, 10, -4 }, { 406, 10, -2 }, { 32131, 10, -4 }, { 206, 10, -2 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { 56, 10, -2 }, { -106, 10, -2 }, { -163, 10, -2 }, { -256, 10, -2 }, { -337, 10, -2 }, { -337, 10, -2 }, { -163, 10, -2 }, { -256, 10, -2 } }, style { annotation { wedge-down }, aid1 { 4 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 493, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000808141200010000500004C0000890028800000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H31O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6 -8-10-12-14-17-20-22(24)25/h3,5-8,10-16,19,21,23H,2,4,9,17-18,20H2,1H3,(H,24,2 5)/b7-5-,13-11-,15-3-,19-16+/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QTEJPLRBFLHMCC-SNZVOMPYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.22731985" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H31O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC=CCC(C=CC=CCC=CCC=CC=C[CH]CCC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[CH]CCC(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.22731985" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }