PC-Compound ::= { id { id cid 16149222 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65, 67, 67, 68, 69, 69, 69, 70, 70, 70, 71, 71, 74, 74, 74, 75, 75, 75 }, aid2 { 73, 75, 72, 74, 73, 72, 8, 9, 68, 76, 7, 10, 67, 77, 8, 11, 12, 14, 16, 13, 15, 18, 20, 17, 19, 17, 21, 18, 22, 20, 25, 19, 26, 23, 24, 27, 28, 29, 32, 30, 31, 32, 34, 31, 33, 29, 35, 30, 36, 34, 38, 33, 37, 39, 40, 44, 43, 42, 41, 37, 46, 38, 45, 47, 48, 46, 49, 45, 50, 48, 51, 47, 52, 49, 51, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 56, 62, 55, 61, 63, 64, 59, 61, 60, 62, 64, 63, 66, 65, 66, 65, 66, 68, 70, 69, 71, 78, 79, 71, 80, 81, 72, 73, 82, 83, 84, 85, 86, 87 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 8, top 9, bottom 68, below 76, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 10, bottom 67, below 77, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 49691, 10, -4 }, { 72753, 10, -4 }, { 57668, 10, -4 }, { 55727, 10, -4 }, { 56879, 10, -4 }, { 82922, 10, -4 }, { 73114, 10, -4 }, { 66879, 10, -4 }, { 50644, 10, -4 }, { 89006, 10, -4 }, { 70889, 10, -4 }, { 69126, 10, -4 }, { 86811, 10, -4 }, { 52869, 10, -4 }, { 88709, 10, -4 }, { 40739, 10, -4 }, { 7798, 10, -3 }, { 61879, 10, -4 }, { 636, 10, -2 }, { 79585, 10, -4 }, { 9553, 10, -3 }, { 45344, 10, -4 }, { 81634, 10, -4 }, { 60941, 10, -4 }, { 96746, 10, -4 }, { 33049, 10, -4 }, { 65302, 10, -4 }, { 78886, 10, -4 }, { 99408, 10, -4 }, { 35367, 10, -4 }, { 50321, 10, -4 }, { 94906, 10, -4 }, { 69502, 10, -4 }, { 74892, 10, -4 }, { 96813, 10, -4 }, { 35452, 10, -4 }, { 87243, 10, -4 }, { 47613, 10, -4 }, { 108603, 10, -4 }, { 29512, 10, -4 }, { 83476, 10, -4 }, { 66165, 10, -4 }, { 97764, 10, -4 }, { 48555, 10, -4 }, { 26197, 10, -4 }, { 98044, 10, -4 }, { 76109, 10, -4 }, { 75578, 10, -4 }, { 111046, 10, -4 }, { 33556, 10, -4 }, { 93003, 10, -4 }, { 56139, 10, -4 }, { 20516, 10, -4 }, { 9488, 10, -3 }, { 7506, 10, -3 }, { 61341, 10, -4 }, { 105315, 10, -4 }, { 37044, 10, -4 }, { 9642, 10, -3 }, { 56725, 10, -4 }, { 110795, 10, -4 }, { 2, 10, 0 }, { 65782, 10, -4 }, { 90716, 10, -4 }, { 45719, 10, -4 }, { 55951, 10, -4 }, { 76139, 10, -4 }, { 66567, 10, -4 }, { 60954, 10, -4 }, { 7636, 10, -3 }, { 66994, 10, -4 }, { 65158, 10, -4 }, { 58117, 10, -4 }, { 82184, 10, -4 }, { 40814, 10, -4 }, { 53525, 10, -4 }, { 85642, 10, -4 }, { 56236, 10, -4 }, { 56457, 10, -4 }, { 7779, 10, -3 }, { 8251, 10, -3 }, { 84246, 10, -4 }, { 88032, 10, -4 }, { 80123, 10, -4 }, { 37959, 10, -4 }, { 35311, 10, -4 }, { 4367, 10, -3 } }, y { { -2876, 10, -4 }, { -1999, 10, -3 }, { -18251, 10, -4 }, { -16811, 10, -4 }, { 9985, 10, -4 }, { 2233, 10, -4 }, { 2167, 10, -4 }, { 9985, 10, -4 }, { 2167, 10, -4 }, { 9926, 10, -4 }, { -7583, 10, -4 }, { 19532, 10, -4 }, { 19485, 10, -4 }, { -7583, 10, -4 }, { -9627, 10, -4 }, { 539, 10, -3 }, { 23752, 10, -4 }, { -11921, 10, -4 }, { 27775, 10, -4 }, { -13317, 10, -4 }, { 14797, 10, -4 }, { -14784, 10, -4 }, { 33052, 10, -4 }, { -22295, 10, -4 }, { -3847, 10, -4 }, { -1636, 10, -4 }, { 37621, 10, -4 }, { -2371, 10, -3 }, { 5688, 10, -4 }, { -11791, 10, -4 }, { -2333, 10, -3 }, { 24525, 10, -4 }, { -28229, 10, -4 }, { 40427, 10, -4 }, { -25747, 10, -4 }, { 8698, 10, -4 }, { -3007, 10, -3 }, { 13275, 10, -4 }, { 8973, 10, -4 }, { -2019, 10, -3 }, { 45352, 10, -4 }, { -38018, 10, -4 }, { 33999, 10, -4 }, { -3352, 10, -3 }, { 3741, 10, -4 }, { -15301, 10, -4 }, { -40994, 10, -4 }, { 5139, 10, -3 }, { 18426, 10, -4 }, { -29596, 10, -4 }, { 42675, 10, -4 }, { -4055, 10, -3 }, { -4834, 10, -4 }, { -44802, 10, -4 }, { -51376, 10, -4 }, { 479, 10, -2 }, { 26718, 10, -4 }, { -39323, 10, -4 }, { 51884, 10, -4 }, { -50968, 10, -4 }, { -846, 10, -4 }, { -15108, 10, -4 }, { -5615, 10, -3 }, { 5988, 10, -3 }, { -5746, 10, -3 }, { -5988, 10, -3 }, { 9564, 10, -4 }, { 12413, 10, -4 }, { 4224, 10, -4 }, { -362, 10, -4 }, { -3655, 10, -4 }, { -13486, 10, -4 }, { -8261, 10, -4 }, { -16665, 10, -4 }, { -7482, 10, -4 }, { 152, 10, -2 }, { -3339, 10, -4 }, { 8247, 10, -4 }, { -44, 10, -4 }, { -6395, 10, -4 }, { 427, 10, -4 }, { -22512, 10, -4 }, { -14603, 10, -4 }, { -10818, 10, -4 }, { -1978, 10, -4 }, { -10337, 10, -4 }, { -12985, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 61, 62, 63, 64, 65 }, aid2 { 9, 10, 8, 11, 12, 14, 16, 13, 15, 18, 20, 17, 19, 17, 21, 18, 22, 20, 25, 19, 26, 23, 24, 27, 28, 29, 32, 30, 31, 32, 34, 31, 33, 29, 35, 30, 36, 34, 38, 33, 37, 39, 40, 44, 43, 42, 41, 37, 46, 38, 45, 47, 48, 46, 49, 45, 50, 48, 51, 47, 52, 49, 51, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 56, 62, 55, 61, 63, 64, 59, 61, 60, 62, 64, 63, 66, 65, 66, 65, 66 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 526, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07C3800000000000000000000000000000102040810306081 020408000040014000001A00000000000F008098020208C0000400880200D00800020000200000 00880100008808203688101080200025A00008880788C8F08FC000020000100000800004000020 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C71H12O4/c1-74-69(72)71(70(73)75-2)3-5-6(4-71)8-10- 9-7(5)11-15-20-14(10)22-18-12(8)16-19-13(9)21-17(11)25-31-23(15)33-28(20)38-30 (22)40-36-26(18)32-24(16)34-27(19)37-29(21)39-35(25)45-41(31)51-43(33)53-48(38 )50(40)58-56-46(36)42(32)52-44(34)54-47(37)49(39)57-55(45)63-59(51)61(53)66(58 )68-64(56)60(52)62(54)65(57)67(63)68/h7-8H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YUSHRKHFRVLGFR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 166, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 928073559, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C71H12O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 92885258, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5 =C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C 4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%1 0=C8C3=C91)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C1(CC2=C(C1)C3C4=C5C2C6=C7C8=C4C9=C1C3=C2C3=C5C4=C6C5 =C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C(=C1C%16=C2C%14=C3C%12=C4%10)C1=C2C3=C 4C%10=C%12C(=C6C6=C%11C%11=C%13C%15=C%13C%17=C2C2=C4C%12=C6C%11=C%132)C5=C7C%1 0=C8C3=C91)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 928073559, 10, -6 } } }, count { heavy-atom 75, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }