PC-Compound ::= { id { id cid 16148888 }, 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, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 81, 81, 82, 83, 83, 84 }, aid2 { 37, 75, 38, 76, 40, 77, 39, 78, 38, 37, 39, 40, 11, 13, 15, 19, 12, 14, 16, 20, 13, 17, 24, 14, 18, 23, 37, 40, 38, 39, 16, 21, 22, 22, 27, 21, 28, 25, 29, 26, 30, 25, 26, 31, 34, 32, 33, 35, 36, 32, 41, 31, 42, 33, 44, 34, 43, 50, 49, 45, 46, 42, 47, 41, 48, 51, 52, 48, 53, 47, 54, 54, 55, 53, 56, 58, 57, 55, 59, 56, 60, 57, 59, 58, 60, 62, 61, 63, 64, 65, 66, 68, 67, 66, 69, 65, 70, 68, 69, 67, 70, 71, 72, 72, 71, 74, 73, 73, 74, 74, 80, 87, 88, 79, 85, 86, 89, 90, 91, 92, 93, 94, 82, 84, 81, 83, 82, 96, 95, 84, 98, 97 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 11, top 13, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 12, top 14, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 13, bottom 17, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 18, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 37, below 40, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 12, bottom 38, below 39, 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, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 }, conformers { { x { { 111645, 10, -4 }, { 73003, 10, -4 }, { 94782, 10, -4 }, { 47066, 10, -4 }, { 57758, 10, -4 }, { 112453, 10, -4 }, { 63494, 10, -4 }, { 81207, 10, -4 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 97311, 10, -4 }, { 62066, 10, -4 }, { 79389, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 84316, 10, -4 }, { 70889, 10, -4 }, { 70729, 10, -4 }, { 88328, 10, -4 }, { 52968, 10, -4 }, { 104751, 10, -4 }, { 70889, 10, -4 }, { 8077, 10, -3 }, { 102749, 10, -4 }, { 52968, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 471, 10, -2 }, { 110386, 10, -4 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 89466, 10, -4 }, { 105717, 10, -4 }, { 66016, 10, -4 }, { 57066, 10, -4 }, { 911, 10, -2 }, { 99229, 10, -4 }, { 52888, 10, -4 }, { 64681, 10, -4 }, { 77012, 10, -4 }, { 112329, 10, -4 }, { 42579, 10, -4 }, { 66858, 10, -4 }, { 74725, 10, -4 }, { 117503, 10, -4 }, { 37953, 10, -4 }, { 108246, 10, -4 }, { 42754, 10, -4 }, { 44894, 10, -4 }, { 110142, 10, -4 }, { 118262, 10, -4 }, { 35945, 10, -4 }, { 84962, 10, -4 }, { 56906, 10, -4 }, { 117176, 10, -4 }, { 35156, 10, -4 }, { 99388, 10, -4 }, { 47986, 10, -4 }, { 127312, 10, -4 }, { 27387, 10, -4 }, { 56651, 10, -4 }, { 88581, 10, -4 }, { 30892, 10, -4 }, { 117942, 10, -4 }, { 128168, 10, -4 }, { 27112, 10, -4 }, { 104728, 10, -4 }, { 37273, 10, -4 }, { 36743, 10, -4 }, { 2, 10, 0 }, { 114272, 10, -4 }, { 82058, 10, -4 }, { 104675, 10, -4 }, { 42066, 10, -4 }, { 91921, 10, -4 }, { 113233, 10, -4 }, { 103704, 10, -4 }, { 96174, 10, -4 }, { 108672, 10, -4 }, { 101223, 10, -4 }, { 77576, 10, -4 }, { 83421, 10, -4 }, { 119701, 10, -4 }, { 108093, 10, -4 }, { 10558, 10, -3 }, { 110808, 10, -4 }, { 103769, 10, -4 }, { 47435, 10, -4 }, { 38966, 10, -4 }, { 36697, 10, -4 }, { 9123, 10, -3 }, { 100688, 10, -4 }, { 104347, 10, -4 }, { 11354, 10, -3 } }, y { { 7041, 10, -4 }, { -26545, 10, -4 }, { 37237, 10, -4 }, { -19191, 10, -4 }, { -25215, 10, -4 }, { 22322, 10, -4 }, { -26851, 10, -4 }, { 26479, 10, -4 }, { 1482, 10, -3 }, { -5526, 10, -4 }, { 9682, 10, -4 }, { -526, 10, -4 }, { 20103, 10, -4 }, { -10531, 10, -4 }, { 9474, 10, -4 }, { -526, 10, -4 }, { -734, 10, -4 }, { 9474, 10, -4 }, { 23913, 10, -4 }, { -15941, 10, -4 }, { 14474, 10, -4 }, { -5873, 10, -4 }, { -5595, 10, -4 }, { 17134, 10, -4 }, { 24889, 10, -4 }, { -17013, 10, -4 }, { -9544, 10, -4 }, { 14542, 10, -4 }, { 30617, 10, -4 }, { -21219, 10, -4 }, { 6521, 10, -4 }, { -2461, 10, -4 }, { 27319, 10, -4 }, { -16011, 10, -4 }, { 30166, 10, -4 }, { -22554, 10, -4 }, { 14931, 10, -4 }, { -19575, 10, -4 }, { -19191, 10, -4 }, { 2794, 10, -3 }, { -19236, 10, -4 }, { 24958, 10, -4 }, { -3132, 10, -3 }, { 41011, 10, -4 }, { 2429, 10, -3 }, { -16248, 10, -4 }, { 39213, 10, -4 }, { -34296, 10, -4 }, { 5219, 10, -4 }, { 1761, 10, -4 }, { -23912, 10, -4 }, { 27608, 10, -4 }, { -26403, 10, -4 }, { 34603, 10, -4 }, { 15662, 10, -4 }, { -8353, 10, -4 }, { -33308, 10, -4 }, { 42285, 10, -4 }, { -19074, 10, -4 }, { 20398, 10, -4 }, { 36321, 10, -4 }, { -36406, 10, -4 }, { 20765, 10, -4 }, { -13824, 10, -4 }, { -42285, 10, -4 }, { 37664, 10, -4 }, { 11039, 10, -4 }, { -7511, 10, -4 }, { 31119, 10, -4 }, { -23977, 10, -4 }, { -34473, 10, -4 }, { 40045, 10, -4 }, { -30422, 10, -4 }, { -5497, 10, -4 }, { -2473, 10, -4 }, { -30471, 10, -4 }, { 38698, 10, -4 }, { -10531, 10, -4 }, { -3081, 10, -3 }, { -12287, 10, -4 }, { -15241, 10, -4 }, { -21785, 10, -4 }, { -21039, 10, -4 }, { -27513, 10, -4 }, { -34756, 10, -4 }, { -24423, 10, -4 }, { -5467, 10, -4 }, { -298, 10, -3 }, { 32564, 10, -4 }, { 39603, 10, -4 }, { 44831, 10, -4 }, { -7431, 10, -4 }, { -5161, 10, -4 }, { -13631, 10, -4 }, { -18044, 10, -4 }, { -9824, 10, -4 }, { -32869, 10, -4 }, { -24879, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, 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 }, aid1 { 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 79, 79, 80, 80, 81, 83 }, aid2 { 19, 20, 24, 23, 40, 39, 16, 21, 22, 22, 27, 21, 28, 25, 29, 26, 30, 25, 26, 31, 34, 32, 33, 35, 36, 32, 41, 31, 42, 33, 44, 34, 43, 50, 49, 45, 46, 42, 47, 41, 48, 51, 52, 48, 53, 47, 54, 54, 55, 53, 56, 58, 57, 55, 59, 56, 60, 57, 59, 58, 60, 62, 61, 63, 64, 65, 66, 68, 67, 66, 69, 65, 70, 68, 69, 67, 70, 71, 72, 72, 71, 74, 73, 73, 74, 74, 82, 84, 81, 83, 82, 84 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 6, 10, 3 } }, { 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 8 }, { 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 '00000371C07C3C00000000000000000000001830000102040810304081 020408000000010000001A00000000000E00A09802320880000400880220D20800020000200000 08880100088808263688311882300025E00108A80788C8F08FC000000000000000800000000000 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/C76H14O8/c1-81-67(77)75-69(79)83-7-9-3-5-10(6-4-9)8 -84-70(80)76(68(78)82-2)72-60-48-40-32-24-16-11-12-14-17-21-15(12)23-19-13(11) 18-22(16)34(40)42-36-25(18)29-27(19)37-31(23)39-33(21)41-35-26(17)30-28(20(14) 24)38(32)52(60)54-44(30)45(35)55-58(64(54)72)65-66-57-56(62(50(42)48)74(66,72) 76)46(36)43(29)53-51(37)59-47(39)49(41)61(55)73(65,75)71(59,75)63(53)57/h3-6H, 7-8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FUKGNSVUPBMXOJ-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 { 145, 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 { 1054068867, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C76H14O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 105491956, 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)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C% 12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C 6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O) OC)C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C% 12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C 6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O) OC)C=C3" }, { 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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1054068867, 10, -6 } } }, count { heavy-atom 84, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }