PC-Compound ::= { id { id cid 16149362 }, 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, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 65, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 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, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 101, 102, 103, 104 }, aid2 { 43, 73, 44, 74, 43, 44, 11, 71, 12, 72, 9, 11, 13, 17, 10, 12, 14, 18, 11, 15, 19, 12, 16, 20, 43, 44, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 38, 39, 40, 34, 41, 35, 42, 36, 45, 37, 46, 51, 52, 49, 50, 39, 47, 48, 41, 42, 53, 54, 47, 55, 48, 56, 57, 57, 55, 58, 56, 59, 58, 60, 59, 61, 54, 60, 61, 63, 64, 62, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 75, 76, 77, 78, 79, 105, 106, 80, 107, 108, 81, 83, 82, 84, 85, 87, 86, 88, 89, 90, 89, 91, 92, 109, 93, 110, 94, 112, 95, 111, 97, 114, 96, 113, 99, 116, 98, 115, 117, 100, 118, 100, 119, 102, 121, 101, 120, 102, 123, 101, 122, 103, 124, 104, 125, 103, 126, 104, 127, 128, 129, 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, single, single, double, double, single, single, double, single, double, double, single, single, double, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 7, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 8, bottom 10, below 44, parity clockwise, 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 { { 119765, 10, -4 }, { 77092, 10, -4 }, { 126955, 10, -4 }, { 61742, 10, -4 }, { 119751, 10, -4 }, { 57066, 10, -4 }, { 104751, 10, -4 }, { 70729, 10, -4 }, { 102306, 10, -4 }, { 62068, 10, -4 }, { 112355, 10, -4 }, { 62066, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 92364, 10, -4 }, { 62068, 10, -4 }, { 111847, 10, -4 }, { 70889, 10, -4 }, { 112015, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 107856, 10, -4 }, { 8077, 10, -3 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 52968, 10, -4 }, { 120775, 10, -4 }, { 61909, 10, -4 }, { 106967, 10, -4 }, { 471, 10, -2 }, { 120856, 10, -4 }, { 52888, 10, -4 }, { 99229, 10, -4 }, { 82552, 10, -4 }, { 61909, 10, -4 }, { 66858, 10, -4 }, { 52888, 10, -4 }, { 11765, 10, -3 }, { 68435, 10, -4 }, { 116544, 10, -4 }, { 64681, 10, -4 }, { 77114, 10, -4 }, { 74725, 10, -4 }, { 128098, 10, -4 }, { 42579, 10, -4 }, { 97053, 10, -4 }, { 37953, 10, -4 }, { 56906, 10, -4 }, { 42754, 10, -4 }, { 65085, 10, -4 }, { 44894, 10, -4 }, { 6709, 10, -3 }, { 125461, 10, -4 }, { 35945, 10, -4 }, { 86748, 10, -4 }, { 35156, 10, -4 }, { 56651, 10, -4 }, { 56546, 10, -4 }, { 47986, 10, -4 }, { 37273, 10, -4 }, { 30892, 10, -4 }, { 2, 10, 0 }, { 27387, 10, -4 }, { 36743, 10, -4 }, { 27112, 10, -4 }, { 129277, 10, -4 }, { 52065, 10, -4 }, { 118465, 10, -4 }, { 87075, 10, -4 }, { 136674, 10, -4 }, { 134621, 10, -4 }, { 538, 10, -2 }, { 42666, 10, -4 }, { 113893, 10, -4 }, { 97274, 10, -4 }, { 134543, 10, -4 }, { 144613, 10, -4 }, { 1462, 10, -2 }, { 129974, 10, -4 }, { 63194, 10, -4 }, { 35008, 10, -4 }, { 46136, 10, -4 }, { 40927, 10, -4 }, { 106558, 10, -4 }, { 118337, 10, -4 }, { 103954, 10, -4 }, { 141939, 10, -4 }, { 149957, 10, -4 }, { 153597, 10, -4 }, { 135317, 10, -4 }, { 2561, 10, -3 }, { 64928, 10, -4 }, { 31528, 10, -4 }, { 47871, 10, -4 }, { 113726, 10, -4 }, { 145309, 10, -4 }, { 151466, 10, -4 }, { 23869, 10, -4 }, { 57266, 10, -4 }, { 122443, 10, -4 }, { 112532, 10, -4 }, { 83358, 10, -4 }, { 87468, 10, -4 }, { 128637, 10, -4 }, { 147495, 10, -4 }, { 123779, 10, -4 }, { 147521, 10, -4 }, { 36087, 10, -4 }, { 67944, 10, -4 }, { 45675, 10, -4 }, { 40311, 10, -4 }, { 110091, 10, -4 }, { 124537, 10, -4 }, { 101836, 10, -4 }, { 156152, 10, -4 }, { 140618, 10, -4 }, { 132435, 10, -4 }, { 159503, 10, -4 }, { 20862, 10, -4 }, { 70753, 10, -4 }, { 30448, 10, -4 }, { 4312, 10, -3 }, { 117259, 10, -4 }, { 148622, 10, -4 }, { 156052, 10, -4 }, { 18042, 10, -4 }, { 58342, 10, -4 } }, y { { 9191, 10, -4 }, { -20403, 10, -4 }, { 2289, 10, -3 }, { -22335, 10, -4 }, { 34738, 10, -4 }, { -15528, 10, -4 }, { 20797, 10, -4 }, { -1863, 10, -4 }, { 30982, 10, -4 }, { 3137, 10, -4 }, { 28008, 10, -4 }, { -6867, 10, -4 }, { 13345, 10, -4 }, { 3137, 10, -4 }, { 34281, 10, -4 }, { 13137, 10, -4 }, { 13088, 10, -4 }, { -12278, 10, -4 }, { 35219, 10, -4 }, { -1931, 10, -4 }, { 18484, 10, -4 }, { 13137, 10, -4 }, { 2929, 10, -4 }, { -2209, 10, -4 }, { 27576, 10, -4 }, { 18137, 10, -4 }, { 3401, 10, -4 }, { -13349, 10, -4 }, { 28552, 10, -4 }, { 44675, 10, -4 }, { 18206, 10, -4 }, { 1879, 10, -3 }, { -17555, 10, -4 }, { 44382, 10, -4 }, { 10185, 10, -4 }, { 29383, 10, -4 }, { -12347, 10, -4 }, { -15573, 10, -4 }, { -23671, 10, -4 }, { 3383, 10, -3 }, { 42876, 10, -4 }, { 28622, 10, -4 }, { 19226, 10, -4 }, { -14905, 10, -4 }, { -6087, 10, -4 }, { -27657, 10, -4 }, { -4106, 10, -3 }, { -30632, 10, -4 }, { 3723, 10, -3 }, { -12584, 10, -4 }, { 47284, 10, -4 }, { 5424, 10, -4 }, { 45948, 10, -4 }, { 31271, 10, -4 }, { -54929, 10, -4 }, { -22739, 10, -4 }, { -37798, 10, -4 }, { 47577, 10, -4 }, { -469, 10, -3 }, { 48006, 10, -4 }, { 24061, 10, -4 }, { -38622, 10, -4 }, { -49011, 10, -4 }, { -32743, 10, -4 }, { 43708, 10, -4 }, { 14702, 10, -4 }, { -1834, 10, -4 }, { -1016, 10, -3 }, { -26759, 10, -4 }, { -20314, 10, -4 }, { 31698, 10, -4 }, { -24187, 10, -4 }, { -981, 10, -4 }, { -2275, 10, -3 }, { 38428, 10, -4 }, { 23246, 10, -4 }, { -34035, 10, -4 }, { -27603, 10, -4 }, { -10161, 10, -4 }, { -21686, 10, -4 }, { 48199, 10, -4 }, { 23647, 10, -4 }, { 35388, 10, -4 }, { 14392, 10, -4 }, { -37457, 10, -4 }, { -21172, 10, -4 }, { -40461, 10, -4 }, { -37452, 10, -4 }, { -17328, 10, -4 }, { -18955, 10, -4 }, { -2893, 10, -3 }, { 54929, 10, -4 }, { 15195, 10, -4 }, { 42119, 10, -4 }, { 5939, 10, -4 }, { -24588, 10, -4 }, { -47306, 10, -4 }, { -40868, 10, -4 }, { -50309, 10, -4 }, { -27664, 10, -4 }, { 6341, 10, -4 }, { 51889, 10, -4 }, { -34437, 10, -4 }, { -53732, 10, -4 }, { -5736, 10, -4 }, { 819, 10, -4 }, { -27712, 10, -4 }, { -16562, 10, -4 }, { 50084, 10, -4 }, { 29137, 10, -4 }, { 14143, 10, -4 }, { 29331, 10, -4 }, { -15066, 10, -4 }, { -33474, 10, -4 }, { -41439, 10, -4 }, { -38339, 10, -4 }, { -22422, 10, -4 }, { -19014, 10, -4 }, { -34758, 10, -4 }, { 15444, 10, -4 }, { 60987, 10, -4 }, { 45, 10, -3 }, { 40234, 10, -4 }, { -20601, 10, -4 }, { -49428, 10, -4 }, { -46973, 10, -4 }, { -54294, 10, -4 }, { -32758, 10, -4 }, { 11, 10, -2 }, { 56062, 10, -4 }, { -36555, 10, -4 }, { -59838, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 65, 65, 66, 67, 68, 69, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, aid2 { 17, 18, 19, 20, 5, 6, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 38, 39, 40, 34, 41, 35, 42, 36, 45, 37, 46, 51, 52, 49, 50, 39, 47, 48, 41, 42, 53, 54, 47, 55, 48, 56, 57, 57, 55, 58, 56, 59, 58, 60, 59, 61, 54, 60, 61, 63, 64, 62, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 81, 83, 82, 84, 85, 87, 86, 88, 89, 90, 89, 91, 92, 93, 94, 95, 97, 96, 99, 98, 100, 100, 102, 101, 102, 101, 103, 104, 103, 104 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 663, 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 6 }, { 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 '00000371E07F38000000000000000000000018300001020408103060C1 830408000000015400001E00000000000E88A19802300882000400A80320F20C00020000200000 088801A008980A26B280B11883300024C00108A80798E8E88F8000020000000000000004000000 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/C98H28N2O4/c101-91-97(99-89(29-16-5-1-6-17-29)30-18 -7-2-8-19-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46 -45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)40 (33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)67 (56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-28- 15-13-14-27(24-28)25-103-91)100-90(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-2 4H,25-26H2/t93?,94?,95?,96?,97-,98+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "HPIZKQYXASZWAB-JZPVYNEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 222, 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(=CC=C2)COC(=O)C3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%1 3=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10 C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C%10(C(= O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(C1 =CC=CC=C1)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2=CC(=CC=C2)COC(=O)[C@@]3(C45C36C7=C8C9=C2C3=C%10C%11=C%1 2C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10= C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132[C@] %10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11 )N=C(C1=CC=CC=C1)C1=CC=CC=C1" }, { 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 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }