PC-Compound ::= { id { id cid 16148900 }, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 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 { 35, 73, 36, 74, 35, 36, 11, 71, 12, 72, 9, 11, 13, 17, 10, 12, 14, 18, 11, 15, 21, 12, 16, 22, 35, 36, 14, 20, 19, 19, 25, 20, 26, 23, 27, 24, 28, 24, 23, 29, 31, 30, 32, 33, 34, 29, 37, 30, 38, 31, 39, 32, 40, 45, 46, 41, 42, 38, 43, 37, 44, 47, 48, 43, 49, 44, 50, 49, 51, 50, 52, 53, 54, 51, 55, 52, 56, 54, 55, 53, 56, 57, 58, 59, 60, 61, 62, 63, 64, 61, 65, 62, 66, 63, 65, 64, 66, 68, 67, 67, 68, 69, 70, 70, 69, 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, 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, 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 21, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 7, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 8, bottom 10, below 36, 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 { { 110257, 10, -4 }, { 74751, 10, -4 }, { 112737, 10, -4 }, { 59317, 10, -4 }, { 95094, 10, -4 }, { 57191, 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 }, { 88328, 10, -4 }, { 70729, 10, -4 }, { 104751, 10, -4 }, { 52968, 10, -4 }, { 70889, 10, -4 }, { 8077, 10, -3 }, { 102749, 10, -4 }, { 52968, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 110386, 10, -4 }, { 471, 10, -2 }, { 102306, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 89466, 10, -4 }, { 105248, 10, -4 }, { 66922, 10, -4 }, { 99229, 10, -4 }, { 52888, 10, -4 }, { 77012, 10, -4 }, { 64681, 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 }, { 110142, 10, -4 }, { 44894, 10, -4 }, { 118262, 10, -4 }, { 35945, 10, -4 }, { 56906, 10, -4 }, { 84962, 10, -4 }, { 117176, 10, -4 }, { 35156, 10, -4 }, { 99388, 10, -4 }, { 47986, 10, -4 }, { 127312, 10, -4 }, { 27387, 10, -4 }, { 88581, 10, -4 }, { 56651, 10, -4 }, { 117942, 10, -4 }, { 30892, 10, -4 }, { 128168, 10, -4 }, { 27112, 10, -4 }, { 104728, 10, -4 }, { 37273, 10, -4 }, { 2, 10, 0 }, { 36743, 10, -4 }, { 102429, 10, -4 }, { 47192, 10, -4 }, { 111568, 10, -4 }, { 84347, 10, -4 }, { 100211, 10, -4 }, { 111647, 10, -4 }, { 42068, 10, -4 }, { 40875, 10, -4 }, { 108978, 10, -4 }, { 94233, 10, -4 }, { 90658, 10, -4 }, { 112898, 10, -4 }, { 107547, 10, -4 }, { 119614, 10, -4 }, { 32069, 10, -4 }, { 4443, 10, -3 }, { 46943, 10, -4 }, { 31003, 10, -4 }, { 102888, 10, -4 }, { 114597, 10, -4 }, { 101461, 10, -4 }, { 8844, 10, -3 }, { 122115, 10, -4 }, { 105329, 10, -4 }, { 128831, 10, -4 }, { 38113, 10, -4 }, { 26945, 10, -4 }, { 24686, 10, -4 }, { 41819, 10, -4 }, { 111055, 10, -4 }, { 130082, 10, -4 }, { 95775, 10, -4 }, { 28241, 10, -4 }, { 3182, 10, -3 }, { 116485, 10, -4 }, { 105381, 10, -4 }, { 80527, 10, -4 }, { 84807, 10, -4 }, { 8611, 10, -3 }, { 107958, 10, -4 }, { 118838, 10, -4 }, { 11347, 10, -3 }, { 50551, 10, -4 }, { 29047, 10, -4 }, { 28799, 10, -4 }, { 53142, 10, -4 }, { 106955, 10, -4 }, { 120753, 10, -4 }, { 99871, 10, -4 }, { 122891, 10, -4 }, { 82517, 10, -4 }, { 133771, 10, -4 }, { 109877, 10, -4 }, { 40317, 10, -4 }, { 20746, 10, -4 }, { 18565, 10, -4 }, { 44841, 10, -4 }, { 115122, 10, -4 }, { 135797, 10, -4 }, { 944, 10, -2 }, { 24324, 10, -4 }, { 28643, 10, -4 } }, y { { -6338, 10, -4 }, { -37197, 10, -4 }, { 8899, 10, -4 }, { -3753, 10, -3 }, { 18045, 10, -4 }, { -13608, 10, -4 }, { 3012, 10, -4 }, { -17335, 10, -4 }, { -2127, 10, -4 }, { -12335, 10, -4 }, { 8294, 10, -4 }, { -22339, 10, -4 }, { -2335, 10, -4 }, { -12335, 10, -4 }, { -12543, 10, -4 }, { -2335, 10, -4 }, { 12104, 10, -4 }, { -2775, 10, -3 }, { -17682, 10, -4 }, { 2665, 10, -4 }, { 5325, 10, -4 }, { -17403, 10, -4 }, { 1308, 10, -3 }, { -28821, 10, -4 }, { -21352, 10, -4 }, { 2734, 10, -4 }, { 18808, 10, -4 }, { -33028, 10, -4 }, { -1427, 10, -3 }, { -5287, 10, -4 }, { 1551, 10, -3 }, { -27819, 10, -4 }, { 18358, 10, -4 }, { -34363, 10, -4 }, { 2273, 10, -4 }, { -31037, 10, -4 }, { -31045, 10, -4 }, { 1315, 10, -3 }, { 29202, 10, -4 }, { -43129, 10, -4 }, { 12481, 10, -4 }, { -28056, 10, -4 }, { 27404, 10, -4 }, { -46104, 10, -4 }, { -659, 10, -3 }, { -10048, 10, -4 }, { -35721, 10, -4 }, { 15799, 10, -4 }, { 22794, 10, -4 }, { -38211, 10, -4 }, { 3853, 10, -4 }, { -20162, 10, -4 }, { 30476, 10, -4 }, { -45117, 10, -4 }, { -30883, 10, -4 }, { 8589, 10, -4 }, { 24513, 10, -4 }, { -48215, 10, -4 }, { 8956, 10, -4 }, { -25632, 10, -4 }, { 25855, 10, -4 }, { -54094, 10, -4 }, { -1932, 10, -3 }, { -77, 10, -3 }, { 19311, 10, -4 }, { -35786, 10, -4 }, { -46282, 10, -4 }, { 28236, 10, -4 }, { -17306, 10, -4 }, { -42231, 10, -4 }, { 24841, 10, -4 }, { -13464, 10, -4 }, { -16213, 10, -4 }, { -39871, 10, -4 }, { 34592, 10, -4 }, { 28718, 10, -4 }, { -22052, 10, -4 }, { -5712, 10, -4 }, { -25832, 10, -4 }, { -38648, 10, -4 }, { 37547, 10, -4 }, { 3864, 10, -3 }, { 41388, 10, -4 }, { 22675, 10, -4 }, { -21908, 10, -4 }, { 3635, 10, -4 }, { -30783, 10, -4 }, { -7307, 10, -4 }, { -33715, 10, -4 }, { -33922, 10, -4 }, { -45339, 10, -4 }, { 47298, 10, -4 }, { 42518, 10, -4 }, { 51139, 10, -4 }, { 26552, 10, -4 }, { 11387, 10, -4 }, { -30495, 10, -4 }, { 445, 10, -4 }, { -3937, 10, -3 }, { -43112, 10, -4 }, { 36474, 10, -4 }, { 54094, 10, -4 }, { 9792, 10, -4 }, { -39227, 10, -4 }, { -19989, 10, -4 }, { -15807, 10, -4 }, { -44755, 10, -4 }, { -33688, 10, -4 }, { 33333, 10, -4 }, { 42387, 10, -4 }, { 16523, 10, -4 }, { 39556, 10, -4 }, { 4623, 10, -4 }, { -16494, 10, -4 }, { -13102, 10, -4 }, { -30872, 10, -4 }, { -38394, 10, -4 }, { -33182, 10, -4 }, { -51331, 10, -4 }, { 48669, 10, -4 }, { 4913, 10, -3 }, { 22805, 10, -4 }, { 55353, 10, -4 }, { 17182, 10, -4 }, { -30406, 10, -4 }, { -543, 10, -4 }, { -44784, 10, -4 }, { -47791, 10, -4 }, { 38878, 10, -4 }, { 6014, 10, -3 }, { 14598, 10, -4 }, { -44551, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-up, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 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, 21, 22, 5, 6, 14, 20, 19, 19, 25, 20, 26, 23, 27, 24, 28, 24, 23, 29, 31, 30, 32, 33, 34, 29, 37, 30, 38, 31, 39, 32, 40, 45, 46, 41, 42, 38, 43, 37, 44, 47, 48, 43, 49, 44, 50, 49, 51, 50, 52, 53, 54, 51, 55, 52, 56, 54, 55, 53, 56, 57, 58, 59, 60, 61, 62, 63, 64, 61, 65, 62, 66, 63, 65, 64, 66, 68, 67, 67, 68, 69, 70, 70, 69, 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 { 66, 10, 2 } }, { 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)93-81-69-61-53-45-37-34-33-35-40-44-38(33)46-42-36(34)39-43(37)55 (61)63-57-48(39)52-50(42)60-54(46)62-56(44)64-58-47(40)51-49(41(35)45)59(53)73 (81)75-65(51)68(58)78-79(85(75)93)88-87-80-77(83(71(63)69)95(87,93)97)67(57)66 (52)76-74(60)82-70(62)72(64)84(78)96(88)94(82,86(76)80)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 "CNKWEHVXWQBNGW-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 { 212, 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%10C9=C9C%11=C% 12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10 =C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15=C3C 3=C%14C47C%12(C9=C8C6=C4C3=C52)C7(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)N=C(C1=C C=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%10C9=C9C%11 =C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C %10=C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15= C3C3=C%14C47C%12(C9=C8C6=C4C3=C52)[C@]7(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)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 } }