PC-Compound ::= { id { id cid 16149958 }, 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, 133, 134 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43, 44, 45, 46, 47, 48, 49, 50, 50, 51, 51, 52, 53, 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, 75, 75, 76, 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, 89, 90, 90, 91, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 102, 103, 104 }, aid2 { 36, 73, 36, 54, 76, 54, 9, 71, 13, 72, 8, 9, 12, 15, 9, 14, 16, 36, 11, 13, 18, 25, 13, 21, 30, 17, 24, 105, 54, 19, 20, 22, 28, 23, 27, 23, 34, 106, 26, 29, 22, 26, 27, 29, 31, 35, 33, 38, 28, 42, 32, 39, 31, 37, 40, 32, 41, 43, 33, 45, 44, 46, 49, 41, 48, 45, 47, 46, 47, 43, 51, 44, 50, 57, 49, 53, 58, 48, 52, 60, 56, 55, 59, 53, 55, 52, 61, 56, 63, 62, 65, 62, 64, 61, 64, 63, 66, 65, 66, 68, 67, 67, 69, 68, 70, 69, 70, 70, 74, 75, 77, 78, 79, 107, 108, 81, 83, 80, 82, 84, 109, 110, 86, 88, 85, 87, 89, 90, 93, 111, 94, 112, 95, 113, 96, 114, 91, 92, 98, 116, 97, 115, 100, 118, 99, 117, 91, 119, 92, 120, 121, 122, 102, 123, 101, 124, 102, 125, 101, 126, 103, 127, 104, 128, 103, 129, 104, 130, 132, 131, 134, 133 }, order { single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, 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 } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 8, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 13, bottom 18, below 25, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 21, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 17, bottom 24, below 105, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 10, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 23, bottom 34, below 106, 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, 133, 134 }, conformers { { x { { 123364, 10, -4 }, { 129529, 10, -4 }, { 77908, 10, -4 }, { 6294, 10, -3 }, { 122222, 10, -4 }, { 59009, 10, -4 }, { 104917, 10, -4 }, { 107362, 10, -4 }, { 114966, 10, -4 }, { 7334, 10, -3 }, { 6468, 10, -3 }, { 114626, 10, -4 }, { 64677, 10, -4 }, { 1, 10, 1 }, { 94975, 10, -4 }, { 114458, 10, -4 }, { 123467, 10, -4 }, { 82, 10, -1 }, { 9094, 10, -3 }, { 1, 10, 1 }, { 6468, 10, -3 }, { 86927, 10, -4 }, { 123387, 10, -4 }, { 109578, 10, -4 }, { 735, 10, -2 }, { 82, 10, -1 }, { 110467, 10, -4 }, { 79623, 10, -4 }, { 9094, 10, -3 }, { 5558, 10, -3 }, { 7334, 10, -3 }, { 83381, 10, -4 }, { 735, 10, -2 }, { 13071, 10, -3 }, { 5558, 10, -3 }, { 120536, 10, -4 }, { 101841, 10, -4 }, { 119155, 10, -4 }, { 6452, 10, -3 }, { 69469, 10, -4 }, { 49712, 10, -4 }, { 99664, 10, -4 }, { 55499, 10, -4 }, { 6452, 10, -3 }, { 85163, 10, -4 }, { 67696, 10, -4 }, { 79726, 10, -4 }, { 55499, 10, -4 }, { 128073, 10, -4 }, { 59517, 10, -4 }, { 67292, 10, -4 }, { 77336, 10, -4 }, { 89359, 10, -4 }, { 70188, 10, -4 }, { 45365, 10, -4 }, { 69701, 10, -4 }, { 40564, 10, -4 }, { 4519, 10, -3 }, { 22611, 10, -4 }, { 59157, 10, -4 }, { 47506, 10, -4 }, { 37767, 10, -4 }, { 39884, 10, -4 }, { 38556, 10, -4 }, { 59262, 10, -4 }, { 39354, 10, -4 }, { 33503, 10, -4 }, { 50598, 10, -4 }, { 29998, 10, -4 }, { 29723, 10, -4 }, { 131809, 10, -4 }, { 4904, 10, -3 }, { 123173, 10, -4 }, { 139065, 10, -4 }, { 13869, 10, -3 }, { 87079, 10, -4 }, { 43372, 10, -4 }, { 3936, 10, -3 }, { 11998, 10, -3 }, { 148415, 10, -4 }, { 136733, 10, -4 }, { 135848, 10, -4 }, { 148652, 10, -4 }, { 96798, 10, -4 }, { 36694, 10, -4 }, { 47673, 10, -4 }, { 32347, 10, -4 }, { 33404, 10, -4 }, { 114915, 10, -4 }, { 114099, 10, -4 }, { 106677, 10, -4 }, { 10611, 10, -3 }, { 155296, 10, -4 }, { 143989, 10, -4 }, { 142729, 10, -4 }, { 155908, 10, -4 }, { 42005, 10, -4 }, { 27014, 10, -4 }, { 27736, 10, -4 }, { 22667, 10, -4 }, { 153577, 10, -4 }, { 152453, 10, -4 }, { 32036, 10, -4 }, { 2, 10, 0 }, { 119182, 10, -4 }, { 129233, 10, -4 }, { 127695, 10, -4 }, { 11707, 10, -3 }, { 82821, 10, -4 }, { 88194, 10, -4 }, { 150177, 10, -4 }, { 130789, 10, -4 }, { 129819, 10, -4 }, { 150098, 10, -4 }, { 53854, 10, -4 }, { 41042, 10, -4 }, { 30737, 10, -4 }, { 34001, 10, -4 }, { 119464, 10, -4 }, { 118388, 10, -4 }, { 109028, 10, -4 }, { 108801, 10, -4 }, { 161325, 10, -4 }, { 142544, 10, -4 }, { 140967, 10, -4 }, { 161852, 10, -4 }, { 44672, 10, -4 }, { 2536, 10, -3 }, { 21555, 10, -4 }, { 18319, 10, -4 }, { 156719, 10, -4 }, { 158075, 10, -4 }, { 13998, 10, -4 }, { 28522, 10, -4 } }, y { { 10436, 10, -4 }, { 24111, 10, -4 }, { -21088, 10, -4 }, { -22069, 10, -4 }, { 34587, 10, -4 }, { 1069, 10, -4 }, { 3068, 10, -3 }, { 20495, 10, -4 }, { 27706, 10, -4 }, { -2165, 10, -4 }, { 2835, 10, -4 }, { 34917, 10, -4 }, { -7169, 10, -4 }, { 13043, 10, -4 }, { 33979, 10, -4 }, { 12786, 10, -4 }, { 2908, 10, -3 }, { 2835, 10, -4 }, { 18182, 10, -4 }, { 2627, 10, -4 }, { 12835, 10, -4 }, { 27274, 10, -4 }, { 18488, 10, -4 }, { 4408, 10, -3 }, { -1258, 10, -3 }, { 12835, 10, -4 }, { 3099, 10, -4 }, { 44372, 10, -4 }, { -2511, 10, -4 }, { -2233, 10, -4 }, { 17835, 10, -4 }, { -13651, 10, -4 }, { 2825, 10, -3 }, { 36928, 10, -4 }, { 17904, 10, -4 }, { 19738, 10, -4 }, { -15875, 10, -4 }, { -6389, 10, -4 }, { -17858, 10, -4 }, { 42574, 10, -4 }, { 9883, 10, -4 }, { 46982, 10, -4 }, { -12649, 10, -4 }, { 33528, 10, -4 }, { -23973, 10, -4 }, { -55231, 10, -4 }, { -41362, 10, -4 }, { 2832, 10, -3 }, { 47275, 10, -4 }, { 45646, 10, -4 }, { -27959, 10, -4 }, { -30934, 10, -4 }, { 47704, 10, -4 }, { -15179, 10, -4 }, { 30969, 10, -4 }, { -381, 10, -2 }, { 5122, 10, -4 }, { -12886, 10, -4 }, { -2136, 10, -4 }, { -49313, 10, -4 }, { -23041, 10, -4 }, { 23759, 10, -4 }, { 43406, 10, -4 }, { -4992, 10, -4 }, { -38924, 10, -4 }, { -27061, 10, -4 }, { 144, 10, -2 }, { -33045, 10, -4 }, { -10462, 10, -4 }, { -20616, 10, -4 }, { 31744, 10, -4 }, { 28, 10, -3 }, { 716, 10, -4 }, { 38626, 10, -4 }, { 24488, 10, -4 }, { -24315, 10, -4 }, { 8518, 10, -4 }, { -2229, 10, -4 }, { -8467, 10, -4 }, { 2682, 10, -3 }, { 4835, 10, -3 }, { 14901, 10, -4 }, { 35782, 10, -4 }, { -24543, 10, -4 }, { -11868, 10, -4 }, { 17546, 10, -4 }, { 49, 10, -2 }, { 7729, 10, -4 }, { -1712, 10, -3 }, { -16209, 10, -4 }, { -22833, 10, -4 }, { -2175, 10, -3 }, { 19564, 10, -4 }, { 55231, 10, -4 }, { 7646, 10, -4 }, { 42664, 10, -4 }, { 25785, 10, -4 }, { -14377, 10, -4 }, { 15968, 10, -4 }, { 2391, 10, -4 }, { 52388, 10, -4 }, { 9977, 10, -4 }, { 24996, 10, -4 }, { -7247, 10, -4 }, { 39122, 10, -4 }, { 26801, 10, -4 }, { -3525, 10, -4 }, { 1809, 10, -4 }, { -28822, 10, -4 }, { -18216, 10, -4 }, { 32764, 10, -4 }, { 50113, 10, -4 }, { 13455, 10, -4 }, { 29753, 10, -4 }, { 18036, 10, -4 }, { -16287, 10, -4 }, { 2132, 10, -4 }, { 10875, 10, -4 }, { -21332, 10, -4 }, { -20687, 10, -4 }, { -2857, 10, -3 }, { -27336, 10, -4 }, { 21009, 10, -4 }, { 6126, 10, -3 }, { 1701, 10, -4 }, { 40901, 10, -4 }, { 31382, 10, -4 }, { -20352, 10, -4 }, { 15478, 10, -4 }, { 6811, 10, -4 }, { 5478, 10, -4 }, { 56654, 10, -4 }, { -8803, 10, -4 }, { 30104, 10, -4 } }, style { annotation { wavy, wavy, wedge-down, wavy, wavy, wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 }, aid1 { 7, 8, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43, 44, 45, 46, 47, 48, 49, 50, 50, 51, 51, 52, 53, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 74, 74, 75, 75, 77, 77, 78, 78, 79, 79, 80, 81, 82, 83, 84, 84, 85, 86, 87, 88, 89, 90, 93, 94, 95, 96, 97, 98, 99, 100 }, aid2 { 15, 14, 5, 25, 30, 24, 6, 19, 20, 22, 28, 23, 27, 34, 26, 29, 22, 26, 27, 29, 31, 35, 33, 38, 28, 42, 32, 39, 31, 37, 40, 32, 41, 43, 33, 45, 44, 46, 49, 41, 48, 45, 47, 46, 47, 43, 51, 44, 50, 57, 49, 53, 58, 48, 52, 60, 56, 55, 59, 53, 55, 52, 61, 56, 63, 62, 65, 62, 64, 61, 64, 63, 66, 65, 66, 68, 67, 67, 69, 68, 70, 69, 70, 70, 81, 83, 80, 82, 86, 88, 85, 87, 89, 90, 93, 94, 95, 96, 91, 92, 98, 97, 100, 99, 91, 92, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 446, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07F3800000000000000000000001830000183060C183060C1 83060C000000015400001E00000000000F88A198023008C2000400A80320F20C00020000200000 088801A008980A26B280B11983300024C00108A80798C8F08FC000020000100000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C98H30N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-15 -7-2-8-16-30)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- 23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-2 4,69,81H,25-26H2/t69?,81?,93?,94?,95?,96?,97-,98-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "INFXEAJFOJFRBB-ISICYVDWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 208, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1299223912, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C98H30N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 12992978, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2=CC=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C %15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%12=C %15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10C%1 3=C%113)C3(C%17%12C3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1=CC=CC =C1)C1=CC=CC=C1)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2=CC=C(COC(=O)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%1 4=C%15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%1 2=C%15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10 C%13=C%113)C3(C%17%12[C@]3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1 =CC=CC=C1)C1=CC=CC=C1)C=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 773, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1298220557, 10, -6 } } }, count { heavy-atom 104, atom-chiral 8, atom-chiral-def 2, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }