PC-Compound ::= { id { id cid 16155140 }, 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, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 43, 44, 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, 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, 25, 43, 26, 44, 9, 11, 13, 25, 10, 12, 14, 26, 15, 21, 43, 16, 22, 44, 17, 19, 18, 20, 27, 30, 28, 31, 23, 32, 24, 33, 18, 23, 24, 20, 27, 28, 34, 36, 35, 37, 29, 29, 71, 72, 73, 74, 38, 39, 40, 34, 45, 35, 46, 36, 41, 37, 42, 49, 50, 51, 52, 39, 47, 48, 41, 42, 53, 54, 75, 76, 47, 56, 48, 57, 55, 55, 56, 58, 57, 59, 58, 60, 59, 61, 54, 60, 61, 62, 63, 64, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 77, 79, 78, 80, 81, 83, 82, 84, 86, 106, 85, 105, 88, 108, 87, 107, 89, 109, 90, 110, 91, 111, 92, 112, 93, 113, 94, 114, 93, 115, 94, 116, 96, 118, 95, 117, 96, 120, 95, 119, 121, 122, 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, double, single, single, double, single, double, double, single, single, double, single, double, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, double, 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, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 11, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 21, below 43, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 22, below 44, 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 { { 104109, 10, -4 }, { 99108, 10, -4 }, { 90835, 10, -4 }, { 8435, 10, -3 }, { 76035, 10, -4 }, { 77798, 10, -4 }, { 66858, 10, -4 }, { 62068, 10, -4 }, { 77012, 10, -4 }, { 70729, 10, -4 }, { 61909, 10, -4 }, { 62068, 10, -4 }, { 56906, 10, -4 }, { 52968, 10, -4 }, { 84767, 10, -4 }, { 79389, 10, -4 }, { 70889, 10, -4 }, { 70729, 10, -4 }, { 52888, 10, -4 }, { 52968, 10, -4 }, { 76554, 10, -4 }, { 70889, 10, -4 }, { 84316, 10, -4 }, { 79389, 10, -4 }, { 62497, 10, -4 }, { 62997, 10, -4 }, { 42754, 10, -4 }, { 471, 10, -2 }, { 88328, 10, -4 }, { 58642, 10, -4 }, { 52888, 10, -4 }, { 102306, 10, -4 }, { 88328, 10, -4 }, { 67898, 10, -4 }, { 61909, 10, -4 }, { 96333, 10, -4 }, { 8077, 10, -3 }, { 35156, 10, -4 }, { 37953, 10, -4 }, { 97389, 10, -4 }, { 104751, 10, -4 }, { 97389, 10, -4 }, { 86197, 10, -4 }, { 83211, 10, -4 }, { 37273, 10, -4 }, { 42579, 10, -4 }, { 30892, 10, -4 }, { 35945, 10, -4 }, { 78051, 10, -4 }, { 64681, 10, -4 }, { 118262, 10, -4 }, { 82552, 10, -4 }, { 110386, 10, -4 }, { 102749, 10, -4 }, { 27387, 10, -4 }, { 2, 10, 0 }, { 44894, 10, -4 }, { 87458, 10, -4 }, { 74725, 10, -4 }, { 117503, 10, -4 }, { 99229, 10, -4 }, { 27112, 10, -4 }, { 36743, 10, -4 }, { 47986, 10, -4 }, { 8398, 10, -3 }, { 77114, 10, -4 }, { 65085, 10, -4 }, { 6709, 10, -3 }, { 56546, 10, -4 }, { 56651, 10, -4 }, { 57259, 10, -4 }, { 56561, 10, -4 }, { 60981, 10, -4 }, { 60178, 10, -4 }, { 9437, 10, -3 }, { 89924, 10, -4 }, { 47263, 10, -4 }, { 60562, 10, -4 }, { 62017, 10, -4 }, { 46624, 10, -4 }, { 68456, 10, -4 }, { 67079, 10, -4 }, { 51491, 10, -4 }, { 50461, 10, -4 }, { 54626, 10, -4 }, { 42025, 10, -4 }, { 40688, 10, -4 }, { 56779, 10, -4 }, { 6644, 10, -3 }, { 6426, 10, -3 }, { 49475, 10, -4 }, { 47643, 10, -4 }, { 44689, 10, -4 }, { 46783, 10, -4 }, { 54541, 10, -4 }, { 56949, 10, -4 }, { 113435, 10, -4 }, { 108895, 10, -4 }, { 120449, 10, -4 }, { 117294, 10, -4 }, { 114541, 10, -4 }, { 123725, 10, -4 }, { 11339, 10, -3 }, { 122597, 10, -4 }, { 66724, 10, -4 }, { 44312, 10, -4 }, { 44142, 10, -4 }, { 68215, 10, -4 }, { 7434, 10, -3 }, { 73104, 10, -4 }, { 46856, 10, -4 }, { 46182, 10, -4 }, { 57107, 10, -4 }, { 35827, 10, -4 }, { 34527, 10, -4 }, { 59729, 10, -4 }, { 68538, 10, -4 }, { 71074, 10, -4 }, { 41617, 10, -4 }, { 43591, 10, -4 }, { 41009, 10, -4 }, { 43535, 10, -4 }, { 52794, 10, -4 }, { 55699, 10, -4 }, { 119089, 10, -4 }, { 110202, 10, -4 }, { 107176, 10, -4 }, { 106954, 10, -4 }, { 108766, 10, -4 }, { 129886, 10, -4 }, { 107253, 10, -4 }, { 128437, 10, -4 } }, y { { 36009, 10, -4 }, { -7275, 10, -4 }, { 44052, 10, -4 }, { -1208, 10, -3 }, { 17609, 10, -4 }, { 17365, 10, -4 }, { 3986, 10, -3 }, { 121, 10, -4 }, { 41658, 10, -4 }, { -4879, 10, -4 }, { 30813, 10, -4 }, { 1012, 10, -3 }, { 42932, 10, -4 }, { -4948, 10, -4 }, { 34861, 10, -4 }, { 121, 10, -4 }, { 25536, 10, -4 }, { 1512, 10, -3 }, { 25605, 10, -4 }, { 15189, 10, -4 }, { 51804, 10, -4 }, { -15295, 10, -4 }, { 24559, 10, -4 }, { 1012, 10, -3 }, { 25043, 10, -4 }, { 1507, 10, -3 }, { 28255, 10, -4 }, { 7168, 10, -4 }, { 15467, 10, -4 }, { 52939, 10, -4 }, { -15364, 10, -4 }, { 27966, 10, -4 }, { -5226, 10, -4 }, { 5712, 10, -3 }, { -20572, 10, -4 }, { 36338, 10, -4 }, { -16366, 10, -4 }, { 21045, 10, -4 }, { 2408, 10, -4 }, { 10329, 10, -4 }, { 1778, 10, -3 }, { -88, 10, -4 }, { 2924, 10, -3 }, { 3399, 10, -4 }, { 40691, 10, -4 }, { -15601, 10, -4 }, { 11685, 10, -4 }, { -7707, 10, -4 }, { 57946, 10, -4 }, { -30673, 10, -4 }, { 16309, 10, -4 }, { -26688, 10, -4 }, { -1814, 10, -4 }, { -8897, 10, -4 }, { -13177, 10, -4 }, { -485, 10, -3 }, { -25756, 10, -4 }, { 54038, 10, -4 }, { -33649, 10, -4 }, { 5865, 10, -4 }, { -1859, 10, -3 }, { -2333, 10, -3 }, { -29776, 10, -4 }, { -3576, 10, -3 }, { -35623, 10, -4 }, { -44077, 10, -4 }, { -57946, 10, -4 }, { -40814, 10, -4 }, { -52028, 10, -4 }, { -41638, 10, -4 }, { 16525, 10, -4 }, { 33091, 10, -4 }, { 24864, 10, -4 }, { 5475, 10, -4 }, { 34698, 10, -4 }, { -3778, 10, -4 }, { 16802, 10, -4 }, { 42255, 10, -4 }, { 7729, 10, -4 }, { 31975, 10, -4 }, { 31508, 10, -4 }, { -1763, 10, -4 }, { 28016, 10, -4 }, { 3118, 10, -4 }, { 50303, 10, -4 }, { 8283, 10, -4 }, { 40022, 10, -4 }, { -789, 10, -4 }, { 41302, 10, -4 }, { -11358, 10, -4 }, { 3781, 10, -3 }, { -6477, 10, -4 }, { 49186, 10, -4 }, { -512, 10, -4 }, { -13714, 10, -4 }, { 44454, 10, -4 }, { 32907, 10, -4 }, { -6382, 10, -4 }, { 26023, 10, -4 }, { -1279, 10, -4 }, { 1792, 10, -3 }, { 16758, 10, -4 }, { 7958, 10, -4 }, { 6995, 10, -4 }, { 42948, 10, -4 }, { 22255, 10, -4 }, { 26293, 10, -4 }, { 7558, 10, -4 }, { 29554, 10, -4 }, { -302, 10, -4 }, { 23897, 10, -4 }, { 7605, 10, -4 }, { 55985, 10, -4 }, { 8455, 10, -4 }, { 3933, 10, -3 }, { -6242, 10, -4 }, { -15845, 10, -4 }, { 45421, 10, -4 }, { -7938, 10, -4 }, { 39764, 10, -4 }, { 54176, 10, -4 }, { -5794, 10, -4 }, { -19663, 10, -4 }, { 50526, 10, -4 }, { 35451, 10, -4 }, { 27616, 10, -4 }, { -12339, 10, -4 }, { -494, 10, -4 }, { 20176, 10, -4 }, { 17453, 10, -4 }, { 7078, 10, -4 }, { 4913, 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, 19, 19, 20, 21, 21, 22, 22, 23, 24, 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, 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 { 25, 26, 21, 22, 17, 19, 18, 20, 27, 30, 28, 31, 23, 32, 24, 33, 18, 23, 24, 20, 27, 28, 34, 36, 35, 37, 29, 29, 38, 39, 40, 34, 45, 35, 46, 36, 41, 37, 42, 49, 50, 51, 52, 39, 47, 48, 41, 42, 53, 54, 47, 56, 48, 57, 55, 55, 56, 58, 57, 59, 58, 60, 59, 61, 54, 60, 61, 62, 63, 64, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 77, 79, 78, 80, 81, 83, 82, 84, 86, 85, 88, 87, 89, 90, 91, 92, 93, 94, 93, 94, 96, 95, 96, 95, 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 { 662, 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 088801200C8808263280B11982300064C00108A80798D9F19FC000000000000000800000000000 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/c101-91-89-93-81-65-54-43-36-37-41-34-33 -38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)74-61 (50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)73(60)85-75-62(51)63(52)76-80 -79(75)87(95(85,93)97(99-89,29-13-5-1-6-14-29)30-15-7-2-8-16-30)77-71(83(93)67 (56)65)64(53)72-78(77)88(80)96(86(74)76)94(82,84(68)72)90(92(102)104-26-28-23- 21-27(22-24-28)25-103-91)100-98(96,31-17-9-3-10-18-31)32-19-11-4-12-20-32/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 "LPYFJXNGYRLDBW-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 { 198, 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 4=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%17C%15=C%15C%14=C%14C%22=C%13C%11=C%11 C3=C3C8=C6C6=C8C3=C%11C%22=C3C8=C8C6=C4C4=C(C%21=C%17C6=C%15C%11(C%143C(=NC%11 (C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C8=C46)C5=C%20C7=C%19C9=C%10C%18=C%16%12)(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 4=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%17C%15=C%15C%14=C%14C%22=C%13C%11=C%11 C3=C3C8=C6C6=C8C3=C%11C%22=C3C8=C8C6=C4C4=C(C%21=C%17C6=C%15C%11(C%143C(=NC%11 (C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C8=C46)C5=C%20C7=C%19C9=C%10C%18=C%16%12)(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 } }