PC-Compound ::= { id { id cid 16156264 }, 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, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 40, 40, 41, 42, 42, 43, 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, 61, 62, 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, 102, 102, 103, 103, 104 }, aid2 { 75, 97, 76, 98, 75, 76, 23, 33, 21, 36, 10, 11, 14, 21, 9, 13, 19, 23, 12, 18, 33, 16, 20, 36, 12, 15, 17, 15, 25, 22, 27, 22, 17, 26, 24, 24, 28, 29, 30, 31, 32, 71, 72, 34, 73, 74, 35, 29, 37, 32, 38, 31, 39, 30, 40, 43, 42, 45, 46, 75, 37, 41, 38, 44, 76, 47, 48, 41, 49, 44, 50, 53, 50, 51, 51, 54, 55, 49, 52, 52, 56, 53, 54, 55, 56, 57, 58, 59, 62, 60, 61, 63, 64, 60, 66, 63, 65, 61, 65, 67, 67, 64, 66, 68, 68, 70, 69, 69, 70, 70, 78, 80, 77, 79, 82, 84, 81, 83, 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, 119, 96, 120, 122, 121, 123, 124, 99, 125, 126, 100, 127, 128, 101, 102, 101, 103, 129, 104, 130, 104, 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, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, 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, single, double, single, single, single, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 10, top 11, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 13, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 20, below 36, 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 { { 66831, 10, -4 }, { 96422, 10, -4 }, { 69865, 10, -4 }, { 108946, 10, -4 }, { 77798, 10, -4 }, { 81144, 10, -4 }, { 88328, 10, -4 }, { 62068, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 79389, 10, -4 }, { 79389, 10, -4 }, { 62068, 10, -4 }, { 84316, 10, -4 }, { 70729, 10, -4 }, { 97389, 10, -4 }, { 88328, 10, -4 }, { 70889, 10, -4 }, { 52968, 10, -4 }, { 104751, 10, -4 }, { 75394, 10, -4 }, { 70889, 10, -4 }, { 62997, 10, -4 }, { 8077, 10, -3 }, { 52968, 10, -4 }, { 102749, 10, -4 }, { 92364, 10, -4 }, { 61909, 10, -4 }, { 471, 10, -2 }, { 52888, 10, -4 }, { 102306, 10, -4 }, { 110386, 10, -4 }, { 83211, 10, -4 }, { 61909, 10, -4 }, { 89466, 10, -4 }, { 96542, 10, -4 }, { 52888, 10, -4 }, { 99229, 10, -4 }, { 77012, 10, -4 }, { 64681, 10, -4 }, { 66858, 10, -4 }, { 42579, 10, -4 }, { 37953, 10, -4 }, { 74725, 10, -4 }, { 112329, 10, -4 }, { 117503, 10, -4 }, { 42754, 10, -4 }, { 108246, 10, -4 }, { 110142, 10, -4 }, { 44894, 10, -4 }, { 35945, 10, -4 }, { 118262, 10, -4 }, { 56906, 10, -4 }, { 35156, 10, -4 }, { 84962, 10, -4 }, { 117176, 10, -4 }, { 99388, 10, -4 }, { 47986, 10, -4 }, { 27387, 10, -4 }, { 88581, 10, -4 }, { 30892, 10, -4 }, { 127312, 10, -4 }, { 56651, 10, -4 }, { 117942, 10, -4 }, { 27112, 10, -4 }, { 128168, 10, -4 }, { 37273, 10, -4 }, { 104728, 10, -4 }, { 2, 10, 0 }, { 36743, 10, -4 }, { 65928, 10, -4 }, { 79331, 10, -4 }, { 60981, 10, -4 }, { 54671, 10, -4 }, { 74001, 10, -4 }, { 98947, 10, -4 }, { 89261, 10, -4 }, { 58402, 10, -4 }, { 73339, 10, -4 }, { 63987, 10, -4 }, { 55304, 10, -4 }, { 68456, 10, -4 }, { 45711, 10, -4 }, { 51491, 10, -4 }, { 93198, 10, -4 }, { 48936, 10, -4 }, { 77277, 10, -4 }, { 54521, 10, -4 }, { 6644, 10, -3 }, { 46978, 10, -4 }, { 49475, 10, -4 }, { 37385, 10, -4 }, { 46996, 10, -4 }, { 87206, 10, -4 }, { 56949, 10, -4 }, { 38018, 10, -4 }, { 63703, 10, -4 }, { 89672, 10, -4 }, { 65491, 10, -4 }, { 80584, 10, -4 }, { 71696, 10, -4 }, { 60132, 10, -4 }, { 74912, 10, -4 }, { 64793, 10, -4 }, { 59605, 10, -4 }, { 92976, 10, -4 }, { 68653, 10, -4 }, { 67183, 10, -4 }, { 60859, 10, -4 }, { 7434, 10, -3 }, { 45319, 10, -4 }, { 46856, 10, -4 }, { 44271, 10, -4 }, { 99354, 10, -4 }, { 53318, 10, -4 }, { 73562, 10, -4 }, { 4737, 10, -3 }, { 71074, 10, -4 }, { 43591, 10, -4 }, { 3183, 10, -3 }, { 89648, 10, -4 }, { 41127, 10, -4 }, { 55699, 10, -4 }, { 32856, 10, -4 }, { 58911, 10, -4 }, { 69886, 10, -4 }, { 88939, 10, -4 }, { 86731, 10, -4 }, { 68322, 10, -4 }, { 53937, 10, -4 }, { 77661, 10, -4 }, { 61419, 10, -4 } }, y { { -545, 10, -3 }, { -24648, 10, -4 }, { 9619, 10, -4 }, { -15736, 10, -4 }, { 15957, 10, -4 }, { -9167, 10, -4 }, { 1406, 10, -3 }, { -1287, 10, -4 }, { -6287, 10, -4 }, { 8921, 10, -4 }, { 8713, 10, -4 }, { -1287, 10, -4 }, { 8713, 10, -4 }, { 23152, 10, -4 }, { 13713, 10, -4 }, { -1495, 10, -4 }, { -6634, 10, -4 }, { -16702, 10, -4 }, { -6356, 10, -4 }, { 16373, 10, -4 }, { 5336, 10, -4 }, { 24128, 10, -4 }, { 13662, 10, -4 }, { -17774, 10, -4 }, { 13781, 10, -4 }, { -10305, 10, -4 }, { 29856, 10, -4 }, { -2198, 10, -3 }, { 576, 10, -3 }, { -16772, 10, -4 }, { 26558, 10, -4 }, { -3222, 10, -4 }, { 1992, 10, -4 }, { 29406, 10, -4 }, { -23315, 10, -4 }, { -6657, 10, -4 }, { 24197, 10, -4 }, { -19997, 10, -4 }, { 4025, 10, -3 }, { -32081, 10, -4 }, { 38452, 10, -4 }, { -17009, 10, -4 }, { 1, 10, -1 }, { -35056, 10, -4 }, { 23529, 10, -4 }, { 4458, 10, -4 }, { 26847, 10, -4 }, { -24673, 10, -4 }, { 33842, 10, -4 }, { -27164, 10, -4 }, { -9114, 10, -4 }, { 14901, 10, -4 }, { 41524, 10, -4 }, { 19637, 10, -4 }, { -34069, 10, -4 }, { -19836, 10, -4 }, { 3556, 10, -3 }, { -37167, 10, -4 }, { -14585, 10, -4 }, { 36903, 10, -4 }, { 10278, 10, -4 }, { 20004, 10, -4 }, { -43046, 10, -4 }, { -8272, 10, -4 }, { -24738, 10, -4 }, { 30358, 10, -4 }, { 39284, 10, -4 }, { -35234, 10, -4 }, { -6258, 10, -4 }, { -31183, 10, -4 }, { 2112, 10, -4 }, { 14528, 10, -4 }, { 23457, 10, -4 }, { 8124, 10, -4 }, { 515, 10, -4 }, { -15669, 10, -4 }, { 15714, 10, -4 }, { 8697, 10, -4 }, { 22534, 10, -4 }, { -7698, 10, -4 }, { -1856, 10, -4 }, { 301, 10, -2 }, { 12565, 10, -4 }, { 26608, 10, -4 }, { 24906, 10, -4 }, { 5472, 10, -4 }, { 31726, 10, -4 }, { -10923, 10, -4 }, { 39895, 10, -4 }, { -7395, 10, -4 }, { 36403, 10, -4 }, { 7026, 10, -4 }, { -4337, 10, -4 }, { 32912, 10, -4 }, { 43046, 10, -4 }, { -2953, 10, -4 }, { -14237, 10, -4 }, { -31085, 10, -4 }, { -23391, 10, -4 }, { -33183, 10, -4 }, { -30355, 10, -4 }, { -31994, 10, -4 }, { -41582, 10, -4 }, { -40994, 10, -4 }, { 14779, 10, -4 }, { 1075, 10, -3 }, { -11781, 10, -4 }, { 21799, 10, -4 }, { -461, 10, -3 }, { 28146, 10, -4 }, { 18752, 10, -4 }, { 22489, 10, -4 }, { 9555, 10, -4 }, { 25642, 10, -4 }, { -17005, 10, -4 }, { 3669, 10, -3 }, { -13582, 10, -4 }, { 44014, 10, -4 }, { 38357, 10, -4 }, { 978, 10, -3 }, { 38612, 10, -4 }, { -6337, 10, -4 }, { 49119, 10, -4 }, { -6387, 10, -4 }, { -10303, 10, -4 }, { -14699, 10, -4 }, { -37242, 10, -4 }, { -25627, 10, -4 }, { -35556, 10, -4 }, { -31748, 10, -4 }, { -4714, 10, -3 }, { -46196, 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, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 34, 34, 35, 35, 37, 38, 39, 39, 40, 40, 41, 42, 42, 43, 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, 61, 62, 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, 102, 103 }, aid2 { 21, 23, 18, 20, 12, 15, 17, 15, 25, 22, 27, 22, 17, 26, 24, 24, 28, 29, 30, 31, 32, 34, 35, 29, 37, 32, 38, 31, 39, 30, 40, 43, 42, 45, 46, 37, 41, 38, 44, 47, 48, 41, 49, 44, 50, 53, 50, 51, 51, 54, 55, 49, 52, 52, 56, 53, 54, 55, 56, 57, 58, 59, 62, 60, 61, 63, 64, 60, 66, 63, 65, 61, 65, 67, 67, 64, 66, 68, 68, 70, 69, 69, 70, 70, 78, 80, 77, 79, 82, 84, 81, 83, 85, 86, 87, 88, 90, 89, 92, 91, 94, 93, 94, 93, 95, 96, 95, 96, 101, 102, 101, 103, 104, 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 { 701, 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 '00000371E07F38000000000000000000000000000001020408103060C1 830000000040015400001E00000000000E88A19802300882000400A80320F20C04820000200000 088801200C8808263280B11982300064C00108A80798F9F99F8000020000000000000004000000 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/c101-91-89-93-81-69-59-49-41-35-33-34-36 -40-43-37(34)45(41)53(59)60-54(43)64-58-48(40)52-50-42(36)46-38(33)44-39(35)47 -51(49)65-67-56(47)61-55(44)63-57(46)62(50)75-76-66(52)68(58)78-80-86(76)95-84 (75)73(63)72(61)82-77(67)79(83(93)70(65)69)87(88(80)96(93,85(78)74(64)71(60)81 )98(99-89,31-20-9-3-10-21-31)32-22-11-4-12-23-32)94(82,95)90(92(102)104-26-28- 15-13-14-27(24-28)25-103-91)100-97(95,29-16-5-1-6-17-29)30-18-7-2-8-19-30/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 "XHRCJUMTQNGLFT-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 { 203, 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=NC(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(=NC7(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)(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)C3=NC(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(=NC7(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)(C1=C C=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 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 } }