PC-Compound ::= { id { id cid 16145580 }, 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, 139, 140, 141, 142, 143, 144, 145, 146 }, element { o, o, o, o, n, n, 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, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 81, 82, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96 }, aid2 { 25, 81, 26, 82, 81, 82, 84, 86, 88, 83, 85, 87, 92, 95, 96, 91, 93, 94, 11, 14, 20, 30, 12, 13, 19, 29, 16, 22, 26, 15, 21, 25, 14, 17, 18, 18, 28, 17, 27, 23, 24, 23, 32, 24, 31, 34, 36, 33, 35, 37, 38, 50, 97, 49, 98, 33, 40, 34, 39, 50, 76, 49, 75, 35, 41, 36, 42, 48, 47, 45, 46, 40, 43, 39, 44, 51, 52, 44, 54, 43, 53, 58, 57, 54, 56, 53, 55, 55, 59, 56, 60, 100, 99, 57, 59, 58, 60, 61, 62, 64, 63, 65, 66, 67, 68, 66, 70, 65, 69, 68, 69, 67, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 77, 103, 104, 78, 101, 102, 79, 107, 108, 80, 105, 106, 80, 109, 110, 111, 112, 83, 84, 113, 114, 115, 116, 90, 119, 120, 89, 117, 118, 124, 125, 126, 121, 122, 123, 91, 127, 128, 92, 129, 130, 133, 134, 131, 132, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 14, bottom 20, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 12, top 13, bottom 19, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 22, below 26, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 12, bottom 50, below 97, parity any, type tetrahedral }, tetrahedral { center 26, above 2, top 11, bottom 49, below 98, 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, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146 }, conformers { { x { { 87674, 10, -4 }, { 136047, 10, -4 }, { 76001, 10, -4 }, { 14762, 10, -3 }, { 1625, 10, -2 }, { 61225, 10, -4 }, { 27388, 10, -4 }, { 196393, 10, -4 }, { 120393, 10, -4 }, { 102794, 10, -4 }, { 129454, 10, -4 }, { 94133, 10, -4 }, { 111454, 10, -4 }, { 111454, 10, -4 }, { 94133, 10, -4 }, { 129454, 10, -4 }, { 120393, 10, -4 }, { 102794, 10, -4 }, { 102954, 10, -4 }, { 116381, 10, -4 }, { 85033, 10, -4 }, { 136816, 10, -4 }, { 112834, 10, -4 }, { 102954, 10, -4 }, { 95062, 10, -4 }, { 128607, 10, -4 }, { 134814, 10, -4 }, { 85033, 10, -4 }, { 115276, 10, -4 }, { 107458, 10, -4 }, { 124429, 10, -4 }, { 93974, 10, -4 }, { 14245, 10, -3 }, { 79165, 10, -4 }, { 134371, 10, -4 }, { 84953, 10, -4 }, { 121531, 10, -4 }, { 93974, 10, -4 }, { 84953, 10, -4 }, { 131294, 10, -4 }, { 109077, 10, -4 }, { 96746, 10, -4 }, { 106789, 10, -4 }, { 98923, 10, -4 }, { 144394, 10, -4 }, { 74644, 10, -4 }, { 70018, 10, -4 }, { 149568, 10, -4 }, { 113208, 10, -4 }, { 109863, 10, -4 }, { 74819, 10, -4 }, { 140311, 10, -4 }, { 76959, 10, -4 }, { 142207, 10, -4 }, { 6801, 10, -3 }, { 150327, 10, -4 }, { 88971, 10, -4 }, { 117027, 10, -4 }, { 6722, 10, -3 }, { 149241, 10, -4 }, { 80051, 10, -4 }, { 131453, 10, -4 }, { 159377, 10, -4 }, { 59452, 10, -4 }, { 120645, 10, -4 }, { 88716, 10, -4 }, { 62957, 10, -4 }, { 150007, 10, -4 }, { 160233, 10, -4 }, { 59176, 10, -4 }, { 69338, 10, -4 }, { 136793, 10, -4 }, { 52065, 10, -4 }, { 68808, 10, -4 }, { 98677, 10, -4 }, { 119002, 10, -4 }, { 94834, 10, -4 }, { 115486, 10, -4 }, { 98231, 10, -4 }, { 106834, 10, -4 }, { 78143, 10, -4 }, { 145553, 10, -4 }, { 70755, 10, -4 }, { 152993, 10, -4 }, { 53837, 10, -4 }, { 16994, 10, -3 }, { 59083, 10, -4 }, { 164567, 10, -4 }, { 179446, 10, -4 }, { 44307, 10, -4 }, { 186886, 10, -4 }, { 36918, 10, -4 }, { 203833, 10, -4 }, { 19846, 10, -3 }, { 2, 10, 0 }, { 25246, 10, -4 }, { 89315, 10, -4 }, { 134336, 10, -4 }, { 112963, 10, -4 }, { 11015, 10, -3 }, { 123961, 10, -4 }, { 123869, 10, -4 }, { 98095, 10, -4 }, { 92561, 10, -4 }, { 116302, 10, -4 }, { 121637, 10, -4 }, { 9002, 10, -3 }, { 89825, 10, -4 }, { 92071, 10, -4 }, { 97332, 10, -4 }, { 103019, 10, -4 }, { 110583, 10, -4 }, { 75666, 10, -4 }, { 6788, 10, -3 }, { 148112, 10, -4 }, { 155911, 10, -4 }, { 165059, 10, -4 }, { 172857, 10, -4 }, { 58747, 10, -4 }, { 50962, 10, -4 }, { 170633, 10, -4 }, { 165848, 10, -4 }, { 1585, 10, -2 }, { 53027, 10, -4 }, { 57755, 10, -4 }, { 65139, 10, -4 }, { 184327, 10, -4 }, { 176529, 10, -4 }, { 39396, 10, -4 }, { 47182, 10, -4 }, { 41829, 10, -4 }, { 34043, 10, -4 }, { 182005, 10, -4 }, { 189804, 10, -4 }, { 19969, 10, -3 }, { 208445, 10, -4 }, { 207976, 10, -4 }, { 204526, 10, -4 }, { 199741, 10, -4 }, { 192394, 10, -4 }, { 24178, 10, -4 }, { 15419, 10, -4 }, { 15822, 10, -4 }, { 1919, 10, -3 }, { 23918, 10, -4 }, { 31302, 10, -4 } }, y { { 21162, 10, -4 }, { -12578, 10, -4 }, { 8366, 10, -4 }, { 308, 10, -4 }, { -13056, 10, -4 }, { 21844, 10, -4 }, { 29264, 10, -4 }, { -20216, 10, -4 }, { 1482, 10, -3 }, { -5526, 10, -4 }, { 9682, 10, -4 }, { -526, 10, -4 }, { -526, 10, -4 }, { 9474, 10, -4 }, { 9474, 10, -4 }, { -734, 10, -4 }, { -5873, 10, -4 }, { 14474, 10, -4 }, { -15941, 10, -4 }, { 23913, 10, -4 }, { -5595, 10, -4 }, { 17134, 10, -4 }, { -17013, 10, -4 }, { 24889, 10, -4 }, { 14423, 10, -4 }, { -5897, 10, -4 }, { -9544, 10, -4 }, { 14542, 10, -4 }, { 2753, 10, -4 }, { 6097, 10, -4 }, { 30617, 10, -4 }, { -21219, 10, -4 }, { -2461, 10, -4 }, { 6521, 10, -4 }, { 27319, 10, -4 }, { -16011, 10, -4 }, { -22554, 10, -4 }, { 30166, 10, -4 }, { 24958, 10, -4 }, { -19236, 10, -4 }, { 41011, 10, -4 }, { -3132, 10, -3 }, { -34296, 10, -4 }, { 39213, 10, -4 }, { 2429, 10, -3 }, { -16248, 10, -4 }, { 1761, 10, -4 }, { 5219, 10, -4 }, { -8406, 10, -4 }, { 16718, 10, -4 }, { 27608, 10, -4 }, { -23912, 10, -4 }, { -26403, 10, -4 }, { 34603, 10, -4 }, { -8353, 10, -4 }, { 15662, 10, -4 }, { 42285, 10, -4 }, { -33308, 10, -4 }, { 20398, 10, -4 }, { -19074, 10, -4 }, { -36406, 10, -4 }, { 36321, 10, -4 }, { 20765, 10, -4 }, { -13824, 10, -4 }, { 37664, 10, -4 }, { -42285, 10, -4 }, { 11039, 10, -4 }, { -7511, 10, -4 }, { 31119, 10, -4 }, { -23977, 10, -4 }, { 40045, 10, -4 }, { -34473, 10, -4 }, { -5497, 10, -4 }, { -30422, 10, -4 }, { 2866, 10, -4 }, { -583, 10, -3 }, { -5666, 10, -4 }, { -14501, 10, -4 }, { -14384, 10, -4 }, { -18064, 10, -4 }, { 18133, 10, -4 }, { -9476, 10, -4 }, { 24872, 10, -4 }, { -16158, 10, -4 }, { 28583, 10, -4 }, { -19738, 10, -4 }, { 12076, 10, -4 }, { -3272, 10, -4 }, { -16636, 10, -4 }, { 25554, 10, -4 }, { -23318, 10, -4 }, { 32293, 10, -4 }, { -26898, 10, -4 }, { -10432, 10, -4 }, { 36004, 10, -4 }, { 19496, 10, -4 }, { 12097, 10, -4 }, { -3526, 10, -4 }, { 22088, 10, -4 }, { -13799, 10, -4 }, { -9552, 10, -4 }, { -1988, 10, -4 }, { 9038, 10, -4 }, { 3882, 10, -4 }, { -20647, 10, -4 }, { -15284, 10, -4 }, { -1758, 10, -4 }, { -932, 10, -3 }, { -15083, 10, -4 }, { -20518, 10, -4 }, { -22951, 10, -4 }, { -23003, 10, -4 }, { 28658, 10, -4 }, { 30365, 10, -4 }, { -19982, 10, -4 }, { -21629, 10, -4 }, { -23561, 10, -4 }, { -25209, 10, -4 }, { 32368, 10, -4 }, { 34076, 10, -4 }, { -4553, 10, -4 }, { 2794, 10, -4 }, { -1991, 10, -4 }, { 13404, 10, -4 }, { 602, 10, -3 }, { 10748, 10, -4 }, { -12813, 10, -4 }, { -11165, 10, -4 }, { 21768, 10, -4 }, { 20061, 10, -4 }, { 36079, 10, -4 }, { 37786, 10, -4 }, { -27141, 10, -4 }, { -28788, 10, -4 }, { -3151, 10, -3 }, { -3104, 10, -3 }, { -22285, 10, -4 }, { -11713, 10, -4 }, { -4366, 10, -4 }, { -915, 10, -3 }, { 40584, 10, -4 }, { 40182, 10, -4 }, { 31423, 10, -4 }, { 20825, 10, -4 }, { 1344, 10, -3 }, { 18168, 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, 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 }, aid1 { 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 31, 31, 32, 32, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 51, 51, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, aid2 { 20, 19, 22, 21, 14, 17, 18, 18, 28, 17, 27, 23, 24, 23, 32, 24, 31, 34, 36, 33, 35, 37, 38, 1, 2, 33, 40, 34, 39, 35, 41, 36, 42, 48, 47, 45, 46, 40, 43, 39, 44, 51, 52, 44, 54, 43, 53, 58, 57, 54, 56, 53, 55, 55, 59, 56, 60, 57, 59, 58, 60, 61, 62, 64, 63, 65, 66, 67, 68, 66, 70, 65, 69, 68, 69, 67, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 62, 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 8 }, { 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 16 }, { 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 '00000371F07FB800000000000000000000000000000102040810204081 020000000040000000001E00000000000E14E18006020803000400880220D20800000000200000 0008008800080A040200612007100004C00098A00380C0E00F8000000000000000000000000000 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/C88H50N4O4/c1-89(2)15-11-17-91(5)21-27(93)95-25-19- 23-13-9-7-8-10-14-24-20-26(96-28(94)22-92(6)18-12-16-90(3)4)88-80-68-60-50-42- 34-29-30-32-35-39-33(30)41-37-31(29)36-40(34)52(60)58-54-43(36)47-45(37)55-49( 41)59-51(39)57-53-44(35)48-46(38(32)42)56(50)70(80)72-62(48)64(53)74-76(82(72) 88)83-84-75-73(78(66(58)68)86(24,84)88)63(54)61(47)71-69(55)79-67(59)65(57)77( 74)85(23,83)87(25,79)81(71)75/h19-20,25-26H,7-18,21-22H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LBKOEYVEVUIJIX-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 { 175, 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 { 1226383206, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C88H50N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1227363, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C% 11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C 4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)C N(C)CCCN(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C% 11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C 4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)C N(C)CCCN(C)C" }, { 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 { 656, 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 { 1226383206, 10, -6 } } }, count { heavy-atom 96, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }