PC-Compound ::= { id { id cid 16151360 }, 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, 135, 136, 137, 138 }, 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, 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, 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, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 102, 103, 104, 105, 105, 106, 106, 107, 107, 108 }, 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, 109, 110, 80, 111, 112, 82, 84, 81, 83, 85, 87, 86, 88, 89, 90, 89, 91, 93, 114, 94, 113, 95, 115, 96, 116, 97, 117, 98, 118, 99, 119, 100, 120, 121, 92, 105, 92, 122, 106, 102, 124, 101, 123, 102, 126, 101, 125, 104, 127, 103, 128, 104, 130, 103, 129, 132, 131, 133, 134, 107, 135, 108, 136, 108, 137, 138 }, 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, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 7, bottom 9, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 8, below 36, parity counterclockwise, 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, 135, 136, 137, 138 }, conformers { { x { { 90758, 10, -4 }, { 47402, 10, -4 }, { 105211, 10, -4 }, { 41141, 10, -4 }, { 105523, 10, -4 }, { 53547, 10, -4 }, { 87503, 10, -4 }, { 66363, 10, -4 }, { 98738, 10, -4 }, { 58673, 10, -4 }, { 96513, 10, -4 }, { 5643, 10, -3 }, { 78494, 10, -4 }, { 76268, 10, -4 }, { 92503, 10, -4 }, { 60991, 10, -4 }, { 9409, 10, -3 }, { 67717, 10, -4 }, { 82503, 10, -4 }, { 70968, 10, -4 }, { 117339, 10, -4 }, { 49873, 10, -4 }, { 75945, 10, -4 }, { 77157, 10, -4 }, { 9785, 10, -3 }, { 55136, 10, -4 }, { 112628, 10, -4 }, { 58176, 10, -4 }, { 111536, 10, -4 }, { 44758, 10, -4 }, { 124331, 10, -4 }, { 49635, 10, -4 }, { 69304, 10, -4 }, { 82295, 10, -4 }, { 95639, 10, -4 }, { 50051, 10, -4 }, { 92712, 10, -4 }, { 5918, 10, -3 }, { 106062, 10, -4 }, { 65339, 10, -4 }, { 142186, 10, -4 }, { 39347, 10, -4 }, { 87572, 10, -4 }, { 7541, 10, -3 }, { 127655, 10, -4 }, { 3487, 10, -3 }, { 102554, 10, -4 }, { 48981, 10, -4 }, { 124857, 10, -4 }, { 5508, 10, -3 }, { 143953, 10, -4 }, { 3228, 10, -3 }, { 53655, 10, -4 }, { 95994, 10, -4 }, { 112029, 10, -4 }, { 40961, 10, -4 }, { 75108, 10, -4 }, { 78542, 10, -4 }, { 153841, 10, -4 }, { 30831, 10, -4 }, { 59111, 10, -4 }, { 88649, 10, -4 }, { 159285, 10, -4 }, { 23121, 10, -4 }, { 153286, 10, -4 }, { 35467, 10, -4 }, { 145392, 10, -4 }, { 29032, 10, -4 }, { 2996, 10, -3 }, { 61152, 10, -4 }, { 113785, 10, -4 }, { 47563, 10, -4 }, { 82698, 10, -4 }, { 48931, 10, -4 }, { 121904, 10, -4 }, { 119623, 10, -4 }, { 49854, 10, -4 }, { 38376, 10, -4 }, { 72829, 10, -4 }, { 5438, 10, -3 }, { 129574, 10, -4 }, { 13102, 10, -3 }, { 115513, 10, -4 }, { 120909, 10, -4 }, { 5943, 10, -3 }, { 37201, 10, -4 }, { 4257, 10, -3 }, { 30362, 10, -4 }, { 62823, 10, -4 }, { 68103, 10, -4 }, { 51667, 10, -4 }, { 58132, 10, -4 }, { 135413, 10, -4 }, { 139139, 10, -4 }, { 121352, 10, -4 }, { 129028, 10, -4 }, { 6172, 10, -3 }, { 28013, 10, -4 }, { 44861, 10, -4 }, { 21175, 10, -4 }, { 138143, 10, -4 }, { 131301, 10, -4 }, { 2, 10, 0 }, { 54436, 10, -4 }, { 74373, 10, -4 }, { 53741, 10, -4 }, { 70202, 10, -4 }, { 59816, 10, -4 }, { 818, 10, -2 }, { 80016, 10, -4 }, { 429, 10, -2 }, { 54736, 10, -4 }, { 131637, 10, -4 }, { 132123, 10, -4 }, { 109344, 10, -4 }, { 115257, 10, -4 }, { 63946, 10, -4 }, { 4217, 10, -3 }, { 36633, 10, -4 }, { 31091, 10, -4 }, { 60509, 10, -4 }, { 45607, 10, -4 }, { 14479, 10, -3 }, { 141582, 10, -4 }, { 128411, 10, -4 }, { 118803, 10, -4 }, { 67657, 10, -4 }, { 27285, 10, -4 }, { 16207, 10, -4 }, { 40344, 10, -4 }, { 134921, 10, -4 }, { 143177, 10, -4 }, { 14304, 10, -4 }, { 55856, 10, -4 }, { 80531, 10, -4 }, { 47568, 10, -4 }, { 73867, 10, -4 }, { 57274, 10, -4 } }, y { { -20482, 10, -4 }, { -3042, 10, -4 }, { -14464, 10, -4 }, { 11308, 10, -4 }, { 2892, 10, -4 }, { 24252, 10, -4 }, { -5786, 10, -4 }, { 11526, 10, -4 }, { 8302, 10, -4 }, { 45, 10, -2 }, { -1447, 10, -4 }, { 14676, 10, -4 }, { -1447, 10, -4 }, { 8302, 10, -4 }, { 16121, 10, -4 }, { -5655, 10, -4 }, { -23362, 10, -4 }, { 2211, 10, -3 }, { 16121, 10, -4 }, { -8649, 10, -4 }, { 5791, 10, -4 }, { 9931, 10, -4 }, { -17195, 10, -4 }, { 2506, 10, -3 }, { 2506, 10, -3 }, { -14054, 10, -4 }, { -26302, 10, -4 }, { 26099, 10, -4 }, { 1389, 10, -3 }, { 898, 10, -4 }, { -11627, 10, -4 }, { 20269, 10, -4 }, { -24988, 10, -4 }, { 34121, 10, -4 }, { -1157, 10, -3 }, { 6768, 10, -4 }, { 34121, 10, -4 }, { -2346, 10, -3 }, { -44191, 10, -4 }, { 39848, 10, -4 }, { -4841, 10, -4 }, { 22016, 10, -4 }, { -48796, 10, -4 }, { 41698, 10, -4 }, { 24138, 10, -4 }, { 4231, 10, -4 }, { 37613, 10, -4 }, { -24136, 10, -4 }, { -44104, 10, -4 }, { 38612, 10, -4 }, { 14178, 10, -4 }, { 14339, 10, -4 }, { -33246, 10, -4 }, { 45616, 10, -4 }, { 33222, 10, -4 }, { -17799, 10, -4 }, { -61466, 10, -4 }, { 54023, 10, -4 }, { -2106, 10, -4 }, { 24753, 10, -4 }, { -51363, 10, -4 }, { 52687, 10, -4 }, { 16094, 10, -4 }, { 17851, 10, -4 }, { -21149, 10, -4 }, { 3419, 10, -3 }, { 22213, 10, -4 }, { 7022, 10, -4 }, { -20488, 10, -4 }, { -17518, 10, -4 }, { -2741, 10, -4 }, { 32264, 10, -4 }, { -2667, 10, -3 }, { -13087, 10, -4 }, { 3096, 10, -4 }, { -1086, 10, -3 }, { 41998, 10, -4 }, { 36212, 10, -4 }, { -29084, 10, -4 }, { -21663, 10, -4 }, { -9862, 10, -4 }, { -1017, 10, -4 }, { -19975, 10, -4 }, { 13046, 10, -4 }, { 44881, 10, -4 }, { 46143, 10, -4 }, { 48849, 10, -4 }, { 30229, 10, -4 }, { -27315, 10, -4 }, { -37926, 10, -4 }, { -31315, 10, -4 }, { -38977, 10, -4 }, { -17981, 10, -4 }, { 4821, 10, -4 }, { -28094, 10, -4 }, { 18884, 10, -4 }, { 54615, 10, -4 }, { 50091, 10, -4 }, { 58583, 10, -4 }, { 34177, 10, -4 }, { 14771, 10, -4 }, { -27097, 10, -4 }, { 44107, 10, -4 }, { 61466, 10, -4 }, { -46277, 10, -4 }, { -48452, 10, -4 }, { -55851, 10, -4 }, { -56945, 10, -4 }, { -32804, 10, -4 }, { -2108, 10, -3 }, { -11648, 10, -4 }, { -10911, 10, -4 }, { -7186, 10, -4 }, { -4211, 10, -4 }, { -20594, 10, -4 }, { 15596, 10, -4 }, { 40633, 10, -4 }, { 49852, 10, -4 }, { 47062, 10, -4 }, { 24072, 10, -4 }, { -33067, 10, -4 }, { -32628, 10, -4 }, { 2271, 10, -4 }, { -17363, 10, -4 }, { 25053, 10, -4 }, { -33746, 10, -4 }, { 56402, 10, -4 }, { 56248, 10, -4 }, { 30468, 10, -4 }, { 62831, 10, -4 }, { -3213, 10, -3 }, { 1839, 10, -3 }, { 46555, 10, -4 }, { 67501, 10, -4 }, { -45556, 10, -4 }, { -4903, 10, -3 }, { -60852, 10, -4 }, { -626, 10, -2 } }, 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, 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, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 105, 106, 107 }, 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, 82, 84, 81, 83, 85, 87, 86, 88, 89, 90, 89, 91, 93, 94, 95, 96, 97, 98, 99, 100, 92, 105, 92, 106, 102, 101, 102, 101, 104, 103, 104, 103, 107, 108, 108 } } } } } }, 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 { 717, 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 830408000000C15400001E00000000000E88A198023008C2000400A80320F20C00020000200000 088801A008980A26B280B11883300024C00108A80798E8F88FC000020000100000800004000020 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/C102H30N2O4/c105-95-101(103-93(30-15-5-1-6-16-30)31 -17-7-2-8-18-31)97-85-73-65-57-49-41-38-37-39-44-48-42(37)50-46-40(38)43-47(41 )59(65)67-61-52(43)56-54(46)64-58(50)66-60(48)68-62-51(44)55-53(45(39)49)63(57 )77(85)79-69(55)72(62)82-83(89(79)97)92-91-84-81(87(75(67)73)99(91,97)101)71(6 1)70(56)80-78(64)86-74(66)76(68)88(82)100(92)98(86,90(80)84)102(100,104-94(32- 19-9-3-10-20-32)33-21-11-4-12-22-33)96(106)108-28-35-26-29(27-107-95)25-34-23- 13-14-24-36(34)35/h1-26H,27-28H2/t97?,98?,99?,100?,101-,102+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "KFVWBAKOZDMFQD-PXPMFADISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 235, 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 { 1347223912, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C102H30N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 13473406, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2=CC3=CC=CC=C3C(=C2)COC(=O)C4(C56C47C8=C9C2=C3C4=C%10C2=C 2C%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=C4C4=C%11C%10=C%16C%11=C%16C%10=C%10C4=C3C8=C%10C5=C%16C3=C4C%11=C%13 C%15=C4C4=C%14C58C%12(C2=C9C7=C5C4=C63)C8(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 "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2=CC3=CC=CC=C3C(=C2)COC(=O)[C@]4(C56C47C8=C9C2=C3C4=C%10C 2=C2C%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=C4C4=C%11C%10=C%16C%11=C%16C%10=C%10C4=C3C8=C%10C5=C%16C3=C4C%11=C %13C%15=C4C4=C%14C58C%12(C2=C9C7=C5C4=C63)[C@]8(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 { 1346220557, 10, -6 } } }, count { heavy-atom 108, 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 } }