PC-Compound ::= { id { id cid 16149602 }, 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, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123 }, 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, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 47, 48, 49, 50, 50, 50, 51, 51, 51, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 60, 60, 60, 61, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 72, 72, 73, 73, 74, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 91, 92, 93 }, aid2 { 29, 79, 28, 78, 29, 28, 6, 7, 8, 10, 7, 9, 11, 28, 29, 14, 18, 15, 19, 13, 20, 12, 21, 13, 27, 26, 15, 24, 25, 23, 26, 27, 51, 22, 24, 25, 50, 20, 30, 21, 31, 32, 33, 38, 39, 60, 40, 41, 61, 34, 35, 36, 37, 34, 46, 35, 47, 36, 48, 37, 49, 42, 43, 44, 45, 42, 56, 43, 57, 44, 58, 45, 59, 52, 53, 54, 55, 48, 52, 49, 53, 54, 55, 73, 94, 95, 72, 96, 97, 62, 63, 64, 65, 57, 69, 68, 59, 67, 66, 74, 98, 99, 75, 100, 101, 64, 69, 65, 68, 67, 66, 71, 70, 71, 70, 71, 75, 77, 74, 76, 103, 102, 80, 104, 105, 81, 106, 107, 83, 110, 111, 82, 108, 109, 84, 112, 113, 85, 114, 115, 86, 89, 87, 88, 90, 92, 91, 93, 90, 117, 91, 116, 93, 118, 92, 119, 120, 121, 122, 123 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, double, single, double, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123 }, conformers { { x { { 75, 10, -1 }, { 84375, 10, -4 }, { 25, 10, -1 }, { 103125, 10, -4 }, { 15, 10, -1 }, { 45, 10, -1 }, { 75, 10, -1 }, { 9375, 10, -4 }, { 46875, 10, -4 }, { 28125, 10, -4 }, { 65625, 10, -4 }, { 975, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 675, 10, -2 }, { 40385, 10, -4 }, { 5769, 10, -4 }, { 225, 10, -2 }, { 825, 10, -2 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 5, 10, -1 }, { 45, 10, -1 }, { 75, 10, -2 }, { 675, 10, -2 }, { 375, 10, -2 }, { 975, 10, -2 }, { 75, 10, -1 }, { 375, 10, -2 }, { 225, 10, -2 }, { 825, 10, -2 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 17308, 10, -4 }, { 75, 10, -1 }, { 51923, 10, -4 }, { 98077, 10, -4 }, { 5769, 10, -4 }, { 17308, 10, -4 }, { 51923, 10, -4 }, { 63462, 10, -4 }, { 25, 10, -1 }, { 85, 10, -1 }, { 65, 10, -1 }, { 105, 10, -1 }, { 28846, 10, -4 }, { 86538, 10, -4 }, { 63462, 10, -4 }, { 109615, 10, -4 }, { 15, 10, -1 }, { 55, 10, -1 }, { 35, 10, -1 }, { 95, 10, -1 }, { 75, 10, -1 }, { 115, 10, -1 }, { 6818, 10, -4 }, { 20455, 10, -4 }, { 47727, 10, -4 }, { 61364, 10, -4 }, { 28846, 10, -4 }, { 75, 10, -1 }, { 40385, 10, -4 }, { 109615, 10, -4 }, { 98077, 10, -4 }, { 121154, 10, -4 }, { 129545, 10, -4 }, { 102273, 10, -4 }, { 115909, 10, -4 }, { 34091, 10, -4 }, { 375, 10, -2 }, { 1125, 10, -2 }, { 86538, 10, -4 }, { 145, 10, -1 }, { 144231, 10, -4 }, { 75, 10, -1 }, { 144231, 10, -4 }, { 88636, 10, -4 }, { 1275, 10, -2 }, { 1125, 10, -2 }, { 1425, 10, -2 }, { 143182, 10, -4 }, { 125, 10, -1 }, { 1275, 10, -2 }, { 1425, 10, -2 }, { 132692, 10, -4 }, { 105, 10, -1 }, { 121154, 10, -4 }, { 132692, 10, -4 }, { 135, 10, -1 }, { 121875, 10, -4 }, { 125, 10, -1 }, { 140625, 10, -4 }, { 135, 10, -1 }, { -1045, 10, -4 }, { 17963, 10, -4 }, { 38482, 10, -4 }, { 66567, 10, -4 }, { 15546, 10, -4 }, { 338, 10, -2 }, { 9174, 10, -3 }, { 80006, 10, -4 }, { 70872, 10, -4 }, { 155728, 10, -4 }, { 159385, 10, -4 }, { 127337, 10, -4 }, { 71757, 10, -4 }, { 89291, 10, -4 }, { 128867, 10, -4 }, { 101317, 10, -4 }, { 144253, 10, -4 }, { 132333, 10, -4 }, { 127622, 10, -4 }, { 159417, 10, -4 }, { 146144, 10, -4 }, { 159075, 10, -4 }, { 10437, 10, -3 }, { 8807, 10, -3 }, { 149265, 10, -4 }, { 150897, 10, -4 }, { 134415, 10, -4 }, { 108791, 10, -4 }, { 157191, 10, -4 }, { 15193, 10, -3 } }, y { { 0, 10, 0 }, { -835, 10, -2 }, { -435, 10, -2 }, { -815, 10, -2 }, { -635, 10, -2 }, { -615, 10, -2 }, { -415, 10, -2 }, { -835, 10, -2 }, { -78, 10, -1 }, { -815, 10, -2 }, { -8, 10, 0 }, { -98, 10, -1 }, { -98, 10, -1 }, { -1035, 10, -2 }, { -1035, 10, -2 }, { -14, 10, 0 }, { -1435, 10, -2 }, { -1015, 10, -2 }, { -1015, 10, -2 }, { -1, 10, 1 }, { -1, 10, 1 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -1235, 10, -2 }, { -1235, 10, -2 }, { -118, 10, -1 }, { -118, 10, -1 }, { -58, 10, -1 }, { -235, 10, -2 }, { -1215, 10, -2 }, { -1215, 10, -2 }, { -12, 10, 0 }, { -12, 10, 0 }, { -1415, 10, -2 }, { -138, 10, -1 }, { -1435, 10, -2 }, { -1435, 10, -2 }, { -1835, 10, -2 }, { -1815, 10, -2 }, { -1835, 10, -2 }, { -1815, 10, -2 }, { -158, 10, -1 }, { -1635, 10, -2 }, { -158, 10, -1 }, { -158, 10, -1 }, { -138, 10, -1 }, { -14, 10, 0 }, { -1415, 10, -2 }, { -1415, 10, -2 }, { -1615, 10, -2 }, { -1615, 10, -2 }, { -16, 10, 0 }, { -1615, 10, -2 }, { -16, 10, 0 }, { -16, 10, 0 }, { -2035, 10, -2 }, { -2015, 10, -2 }, { -2, 10, 1 }, { -2035, 10, -2 }, { -178, 10, -1 }, { -178, 10, -1 }, { -18, 10, 0 }, { -1815, 10, -2 }, { -1835, 10, -2 }, { -178, 10, -1 }, { -2015, 10, -2 }, { -2, 10, 1 }, { -2035, 10, -2 }, { -198, 10, -1 }, { -2235, 10, -2 }, { -2215, 10, -2 }, { -18, 10, 0 }, { -158, 10, -1 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -1435, 10, -2 }, { -198, 10, -1 }, { -1035, 10, -2 }, { -215, 10, -2 }, { -1215, 10, -2 }, { -198, 10, -1 }, { -38, 10, -1 }, { -1235, 10, -2 }, { -1015, 10, -2 }, { -18, 10, 0 }, { -6, 10, 0 }, { -138, 10, -1 }, { -14, 10, 0 }, { -635, 10, -2 }, { -78, 10, -1 }, { -1635, 10, -2 }, { -8, 10, 0 }, { -1615, 10, -2 }, { -166904, 10, -4 }, { -178169, 10, -4 }, { -165214, 10, -4 }, { -149137, 10, -4 }, { -188475, 10, -4 }, { -161811, 10, -4 }, { -180531, 10, -4 }, { -161827, 10, -4 }, { -217919, 10, -4 }, { -195928, 10, -4 }, { -151048, 10, -4 }, { -144612, 10, -4 }, { -199308, 10, -4 }, { -214918, 10, -4 }, { -17169, 10, -4 }, { -34211, 10, -4 }, { -105942, 10, -4 }, { -87274, 10, -4 }, { -113421, 10, -4 }, { -120836, 10, -4 }, { -214669, 10, -4 }, { -192167, 10, -4 }, { -135781, 10, -4 }, { -6013, 10, -3 }, { -136539, 10, -4 }, { -57676, 10, -4 }, { -66625, 10, -4 }, { -168389, 10, -4 }, { -76508, 10, -4 }, { -161645, 10, -4 } }, style { annotation { 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 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 24, 25, 26, 27, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 47, 48, 49, 52, 53, 54, 55, 56, 56, 57, 58, 58, 59, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 82, 82, 83, 83, 84, 84, 85, 85, 86, 87, 88, 89 }, aid2 { 14, 18, 15, 19, 13, 20, 12, 21, 13, 27, 26, 15, 24, 25, 20, 30, 21, 31, 32, 33, 34, 35, 36, 37, 34, 46, 35, 47, 36, 48, 37, 49, 42, 43, 44, 45, 42, 56, 43, 57, 44, 58, 45, 59, 52, 53, 54, 55, 48, 52, 49, 53, 54, 55, 62, 63, 64, 65, 57, 69, 68, 59, 67, 66, 64, 69, 65, 68, 67, 66, 71, 70, 71, 70, 71, 86, 89, 87, 88, 90, 92, 91, 93, 90, 91, 93, 92 } } } } } }, 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 { 379, 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 0 }, { 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 '00000371E07C3800000000000000000000001800000183060C183060C1 830000000000815400001A00000000000E00A098023008C0000400880220D20800020000200000 08880100088808263688311882300025E00108A80788C8F08FC000020000100000800004000020 0001000008000000'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/C89H30O4/c90-81-89-82(91)93-20-26-11-5-22(6-12-26)2 -8-24-14-16-84-71-51-39-27-28-38-30-32-40(28)52(51)72(84)56-44(32)36-34-42(30) 54-58-46(34)62-64-48(36)60(56)76-68-67-75(86(76,84)18-24)59-47-35-33-41-29(31( 39)43(35)55(59)71)37(27)49-50(38)70(54)83-15-13-23(7-1-21-3-9-25(10-4-21)19-92 -81)17-85(83)73-57(53(41)69(49)83)45(33)61-63(47)79(67)87(89)77(61)65(73)66(74 (58)85)78(62)88(87,89)80(64)68/h3-6,9-14H,1-2,7-8,15-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "PGWUCQOJIFLHNQ-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 { 18, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1162214409, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C89H30O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 11631881, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=C% 12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C9= C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=C% 20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%17 )C=C5)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=C% 12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C9= C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=C% 20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%17 )C=C5)C=C2" }, { 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 { 1162214409, 10, -6 } } }, count { heavy-atom 93, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }