PC-Compound ::= { id { id cid 16156265 }, 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, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, element { o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 73, 74, 74, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 94, 95, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 104 }, aid2 { 75, 97, 76, 98, 75, 76, 24, 58, 21, 59, 10, 11, 13, 21, 9, 12, 15, 24, 14, 17, 58, 16, 18, 59, 19, 20, 23, 28, 27, 30, 22, 25, 31, 36, 26, 34, 29, 37, 38, 40, 26, 33, 27, 35, 71, 72, 23, 32, 41, 73, 74, 29, 39, 42, 43, 31, 45, 46, 38, 49, 52, 33, 35, 39, 40, 48, 41, 37, 53, 50, 54, 42, 56, 44, 47, 44, 51, 45, 57, 47, 55, 48, 60, 51, 61, 55, 62, 57, 63, 64, 62, 63, 61, 65, 60, 65, 66, 64, 75, 76, 66, 67, 68, 69, 67, 70, 68, 69, 70, 70, 77, 79, 78, 80, 81, 83, 82, 84, 85, 106, 86, 105, 87, 108, 88, 107, 90, 109, 89, 110, 92, 111, 91, 112, 94, 114, 93, 113, 94, 116, 93, 115, 95, 118, 96, 117, 95, 120, 96, 119, 122, 121, 123, 124, 99, 125, 126, 100, 127, 128, 101, 102, 103, 104, 103, 129, 104, 130, 131, 132 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 10, top 11, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 12, bottom 15, below 24, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 17, below 58, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 18, below 59, 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, 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, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, conformers { { x { { 133993, 10, -4 }, { 93735, 10, -4 }, { 135243, 10, -4 }, { 78457, 10, -4 }, { 124901, 10, -4 }, { 77798, 10, -4 }, { 62068, 10, -4 }, { 109063, 10, -4 }, { 110142, 10, -4 }, { 70729, 10, -4 }, { 62068, 10, -4 }, { 88581, 10, -4 }, { 52968, 10, -4 }, { 77012, 10, -4 }, { 128168, 10, -4 }, { 79389, 10, -4 }, { 112329, 10, -4 }, { 70889, 10, -4 }, { 70729, 10, -4 }, { 52968, 10, -4 }, { 62997, 10, -4 }, { 66858, 10, -4 }, { 56906, 10, -4 }, { 118185, 10, -4 }, { 92364, 10, -4 }, { 79389, 10, -4 }, { 471, 10, -2 }, { 37273, 10, -4 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 2, 10, 0 }, { 61909, 10, -4 }, { 70889, 10, -4 }, { 88328, 10, -4 }, { 52888, 10, -4 }, { 127312, 10, -4 }, { 118262, 10, -4 }, { 61909, 10, -4 }, { 84316, 10, -4 }, { 8077, 10, -3 }, { 42754, 10, -4 }, { 88328, 10, -4 }, { 37953, 10, -4 }, { 35156, 10, -4 }, { 30892, 10, -4 }, { 104751, 10, -4 }, { 97389, 10, -4 }, { 97389, 10, -4 }, { 42579, 10, -4 }, { 117503, 10, -4 }, { 35945, 10, -4 }, { 36743, 10, -4 }, { 65085, 10, -4 }, { 64681, 10, -4 }, { 110386, 10, -4 }, { 82552, 10, -4 }, { 27387, 10, -4 }, { 119931, 10, -4 }, { 83211, 10, -4 }, { 102749, 10, -4 }, { 44894, 10, -4 }, { 8398, 10, -3 }, { 56546, 10, -4 }, { 27112, 10, -4 }, { 74725, 10, -4 }, { 99229, 10, -4 }, { 47986, 10, -4 }, { 77114, 10, -4 }, { 56651, 10, -4 }, { 6709, 10, -3 }, { 60981, 10, -4 }, { 54671, 10, -4 }, { 125594, 10, -4 }, { 114086, 10, -4 }, { 128262, 10, -4 }, { 869, 10, -2 }, { 68456, 10, -4 }, { 55304, 10, -4 }, { 51491, 10, -4 }, { 45711, 10, -4 }, { 135114, 10, -4 }, { 119937, 10, -4 }, { 123481, 10, -4 }, { 104138, 10, -4 }, { 6644, 10, -3 }, { 46977, 10, -4 }, { 49475, 10, -4 }, { 37385, 10, -4 }, { 115839, 10, -4 }, { 142523, 10, -4 }, { 10004, 10, -3 }, { 13089, 10, -3 }, { 38018, 10, -4 }, { 56949, 10, -4 }, { 10589, 10, -3 }, { 140411, 10, -4 }, { 136328, 10, -4 }, { 102766, 10, -4 }, { 134941, 10, -4 }, { 112738, 10, -4 }, { 125413, 10, -4 }, { 130026, 10, -4 }, { 117653, 10, -4 }, { 122266, 10, -4 }, { 60858, 10, -4 }, { 7434, 10, -3 }, { 45319, 10, -4 }, { 46856, 10, -4 }, { 136424, 10, -4 }, { 126105, 10, -4 }, { 117578, 10, -4 }, { 100511, 10, -4 }, { 4737, 10, -3 }, { 71074, 10, -4 }, { 3183, 10, -3 }, { 43591, 10, -4 }, { 148426, 10, -4 }, { 119466, 10, -4 }, { 12958, 10, -3 }, { 93871, 10, -4 }, { 55699, 10, -4 }, { 32856, 10, -4 }, { 103349, 10, -4 }, { 145004, 10, -4 }, { 141653, 10, -4 }, { 130135, 10, -4 }, { 98143, 10, -4 }, { 104333, 10, -4 }, { 122472, 10, -4 }, { 134762, 10, -4 }, { 112917, 10, -4 }, { 125208, 10, -4 } }, y { { 10139, 10, -4 }, { -22537, 10, -4 }, { 25488, 10, -4 }, { -20603, 10, -4 }, { 32526, 10, -4 }, { 8011, 10, -4 }, { -9234, 10, -4 }, { 35837, 10, -4 }, { 25895, 10, -4 }, { -14234, 10, -4 }, { 766, 10, -4 }, { 28956, 10, -4 }, { -14302, 10, -4 }, { 32304, 10, -4 }, { 22412, 10, -4 }, { -9234, 10, -4 }, { 15582, 10, -4 }, { -24649, 10, -4 }, { 5766, 10, -4 }, { 5835, 10, -4 }, { 5716, 10, -4 }, { 30505, 10, -4 }, { 33578, 10, -4 }, { 39935, 10, -4 }, { 2191, 10, -3 }, { 766, 10, -4 }, { -2186, 10, -4 }, { 31337, 10, -4 }, { 18612, 10, -4 }, { -24718, 10, -4 }, { -14205, 10, -4 }, { 21459, 10, -4 }, { 16181, 10, -4 }, { -1458, 10, -3 }, { 16251, 10, -4 }, { 12058, 10, -4 }, { 6954, 10, -4 }, { -29926, 10, -4 }, { 15205, 10, -4 }, { -2572, 10, -3 }, { 189, 10, -2 }, { 6113, 10, -4 }, { -6947, 10, -4 }, { 11691, 10, -4 }, { 2331, 10, -4 }, { 8426, 10, -4 }, { 975, 10, -4 }, { -9442, 10, -4 }, { -24955, 10, -4 }, { -3489, 10, -4 }, { -17061, 10, -4 }, { -3913, 10, -3 }, { -673, 10, -2 }, { -40028, 10, -4 }, { -11168, 10, -4 }, { -36042, 10, -4 }, { -22531, 10, -4 }, { 23849, 10, -4 }, { -5955, 10, -4 }, { -18251, 10, -4 }, { -3511, 10, -3 }, { -44977, 10, -4 }, { -61382, 10, -4 }, { -32684, 10, -4 }, { -43003, 10, -4 }, { -27944, 10, -4 }, { -45114, 10, -4 }, { -53431, 10, -4 }, { -50993, 10, -4 }, { -50169, 10, -4 }, { 1551, 10, -3 }, { 177, 10, -4 }, { 46652, 10, -4 }, { 49057, 10, -4 }, { 18328, 10, -4 }, { -15244, 10, -4 }, { 22154, 10, -4 }, { -9802, 10, -4 }, { 18662, 10, -4 }, { 4619, 10, -4 }, { 43594, 10, -4 }, { 57167, 10, -4 }, { 56426, 10, -4 }, { 50068, 10, -4 }, { 31948, 10, -4 }, { -15341, 10, -4 }, { 28456, 10, -4 }, { -92, 10, -3 }, { 66288, 10, -4 }, { 5031, 10, -3 }, { 5919, 10, -3 }, { 63142, 10, -4 }, { -109, 10, -2 }, { 351, 10, -2 }, { 673, 10, -2 }, { 60084, 10, -4 }, { 421, 10, -4 }, { -26821, 10, -4 }, { -9478, 10, -4 }, { -275, 10, -2 }, { -12498, 10, -4 }, { -18181, 10, -4 }, { -18796, 10, -4 }, { -2448, 10, -3 }, { -12556, 10, -4 }, { 202, 10, -2 }, { 10806, 10, -4 }, { 14543, 10, -4 }, { 37534, 10, -4 }, { 5654, 10, -3 }, { 58322, 10, -4 }, { 4504, 10, -3 }, { -21528, 10, -4 }, { 36067, 10, -4 }, { 1834, 10, -4 }, { 3041, 10, -3 }, { 48414, 10, -4 }, { 71317, 10, -4 }, { 69202, 10, -4 }, { 59817, 10, -4 }, { 41172, 10, -4 }, { -14333, 10, -4 }, { 72955, 10, -4 }, { 64249, 10, -4 }, { -2755, 10, -4 }, { 121, 10, -4 }, { -30952, 10, -4 }, { -20822, 10, -4 }, { -704, 10, -3 }, { -22182, 10, -4 }, { -14795, 10, -4 }, { -29938, 10, -4 } }, style { annotation { 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, 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 { 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54, 55, 56, 56, 57, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 73, 74, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 99, 99, 100, 100, 101, 102 }, aid2 { 21, 24, 17, 18, 19, 20, 23, 28, 27, 30, 22, 25, 31, 36, 26, 34, 29, 37, 38, 40, 26, 33, 27, 35, 23, 32, 41, 29, 39, 42, 43, 31, 45, 46, 38, 49, 52, 33, 35, 39, 40, 48, 41, 37, 53, 50, 54, 42, 56, 44, 47, 44, 51, 45, 57, 47, 55, 48, 60, 51, 61, 55, 62, 57, 63, 64, 62, 63, 61, 65, 60, 65, 66, 64, 66, 67, 68, 69, 67, 70, 68, 69, 70, 70, 77, 79, 78, 80, 81, 83, 82, 84, 85, 86, 87, 88, 90, 89, 92, 91, 94, 93, 94, 93, 95, 96, 95, 96, 101, 102, 103, 104, 103, 104 } } } } } }, 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 { 617, 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 6 }, { 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 '00000371E07F38000000000000000000000000000001830408103060C1 830000000040015400001E00000000000E88A198023008C2000400A80320F20C04820000200000 088801200C8808263280B11982300064C00108A80798D9F19FC000020000100000800004000020 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/C98H28N2O4/c101-91-89-93-81-65-49-37-35-33-34-36-38 -40-46-57-43(36)51(41(33)49)69(81)74(57)86-79-58(46)48-55(40)78-77-54(38)44(34 )56-42(35)52-45-39(37)50-47-53(45)67-68-61-59(47)71(83(93)66(50)65)76-64(61)62 -63(80(79)88(76)96(86,93)98(99-89,31-17-9-3-10-18-31)32-19-11-4-12-20-32)60(48 )75-72(62)84(68)94-82(67)70(52)73(56)85(77)95(94,87(75)78)97(29-13-5-1-6-14-29 ,30-15-7-2-8-16-30)100-90(94)92(102)104-26-28-23-21-27(22-24-28)25-103-91/h1-2 4H,25-26H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "SIRUFCILPCOHKL-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 { 217, 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 { 1297208262, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C98H28N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 129728192, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%1 0=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C 4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C 73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(C1=CC=CC=C1)C1= CC=CC=C1)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%1 0=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C 4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C 73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(C1=CC=CC=C1)C1= CC=CC=C1)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 { 773, 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 { 1296204907, 10, -6 } } }, count { heavy-atom 104, 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 } }