PC-Compound ::= { id { id cid 229736 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 11, 8, 12, 10, 12, 9, 16, 13, 18, 16, 18, 9, 10, 30, 11, 31, 32, 13, 33, 14, 15, 34, 35, 39, 40, 41, 36, 37, 38, 17, 20, 21, 19, 24, 25, 22, 42, 23, 43, 26, 44, 26, 45, 27, 46, 28, 47, 48, 29, 49, 29, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 3, bottom 8, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 13, below 33, 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 }, conformers { { x { { 70878, 10, -4 }, { 89851, 10, -4 }, { 89851, 10, -4 }, { 67788, 10, -4 }, { 5, 10, 0 }, { 51315, 10, -4 }, { 35, 10, -1 }, { 80388, 10, -4 }, { 70878, 10, -4 }, { 80388, 10, -4 }, { 65, 10, -1 }, { 95687, 10, -4 }, { 55, 10, -1 }, { 103777, 10, -4 }, { 103777, 10, -4 }, { 58006, 10, -4 }, { 54916, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 61607, 10, -4 }, { 45135, 10, -4 }, { 58517, 10, -4 }, { 42044, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 48736, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 80396, 10, -4 }, { 75262, 10, -4 }, { 80396, 10, -4 }, { 62185, 10, -4 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 107421, 10, -4 }, { 108793, 10, -4 }, { 100133, 10, -4 }, { 100133, 10, -4 }, { 108793, 10, -4 }, { 107421, 10, -4 }, { 67672, 10, -4 }, { 40986, 10, -4 }, { 62666, 10, -4 }, { 3598, 10, -3 }, { 219, 10, -2 }, { 462, 10, -2 }, { 4682, 10, -3 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { -14875, 10, -4 }, { 1262, 10, -4 }, { -14833, 10, -4 }, { 10816, 10, -4 }, { -15446, 10, -4 }, { 5463, 10, -4 }, { -6785, 10, -4 }, { -1785, 10, -4 }, { 1305, 10, -4 }, { -11785, 10, -4 }, { -6785, 10, -4 }, { -6785, 10, -4 }, { -6785, 10, -4 }, { -12663, 10, -4 }, { -907, 10, -4 }, { 12895, 10, -4 }, { 22405, 10, -4 }, { -15446, 10, -4 }, { -24106, 10, -4 }, { 29837, 10, -4 }, { 24484, 10, -4 }, { 39347, 10, -4 }, { 33995, 10, -4 }, { -24106, 10, -4 }, { -32766, 10, -4 }, { 41426, 10, -4 }, { -32766, 10, -4 }, { -41426, 10, -4 }, { -41426, 10, -4 }, { 4415, 10, -4 }, { 5689, 10, -4 }, { -17985, 10, -4 }, { -1231, 10, -3 }, { -679, 10, -4 }, { -4665, 10, -4 }, { -5923, 10, -4 }, { 2737, 10, -4 }, { 4108, 10, -4 }, { -17679, 10, -4 }, { -16307, 10, -4 }, { -7647, 10, -4 }, { 28548, 10, -4 }, { 19877, 10, -4 }, { 43955, 10, -4 }, { 35284, 10, -4 }, { -18736, 10, -4 }, { -32766, 10, -4 }, { 47323, 10, -4 }, { -32766, 10, -4 }, { -46796, 10, -4 }, { -46796, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 17, 17, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 2, 4, 3, 13, 20, 21, 24, 25, 22, 23, 26, 26, 27, 28, 29, 29 } } } } } }, 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 { 592, 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 7 }, { 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 0 }, { 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 7 }, { 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 '00000371E0783800000000000000000000000000000122400000306000 000000120000014000001A00000000000C14B09803320880000400880220D20800020000240000 0888010008C8192632803518A2310025C0010EA987C8E8288E0000000000000000000000000000 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 "(6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1 ,3]dioxol-5-yl)methyl benzoate" }, { 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 "benzoic acid (6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)me thyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1 ,3]dioxol-5-yl)methyl benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2,2-dimethyl-6-(phenylcarbonyloxy)-3a,5,6,6a-tetrahydrofuro [2,3-d][1,3]dioxol-5-yl]methyl benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "benzoic acid (6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)me thyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H22O7/c1-22(2)28-18-17(27-20(24)15-11-7-4-8-12-1 5)16(26-21(18)29-22)13-25-19(23)14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZYVSFZHNWSDHKK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 35, 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 { 398136553, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H22O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39840588, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(OC2C(C(OC2O1)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(OC2C(C(OC2O1)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C" }, { 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 { 803, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 398136553, 10, -6 } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }