PC-Compound ::= { id { id cid 5288529 }, 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 }, element { fe, o, o, 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, 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, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 47, 47, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 58, 58, 59, 59, 59, 60, 60, 60 }, aid2 { 8, 9, 10, 11, 32, 87, 40, 45, 93, 46, 94, 45, 46, 12, 14, 13, 16, 15, 17, 18, 19, 20, 22, 21, 24, 23, 25, 21, 28, 26, 27, 23, 30, 22, 29, 26, 31, 25, 32, 61, 62, 63, 27, 33, 35, 64, 36, 30, 34, 31, 37, 40, 38, 39, 65, 41, 66, 67, 42, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 44, 79, 43, 80, 81, 82, 45, 83, 84, 46, 85, 86, 47, 88, 89, 90, 91, 48, 92, 49, 50, 51, 95, 96, 97, 98, 99, 52, 100, 101, 53, 102, 54, 55, 56, 103, 104, 105, 106, 107, 57, 108, 109, 58, 110, 59, 60, 111, 112, 113, 114, 115, 116 }, order { complex, complex, complex, complex, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 2, top 39, bottom 20, below 65, parity counterclockwise, type tetrahedral }, planar { left 47, ltop 43, lbottom 92, right 48, rtop 50, rbottom 49, parity opposite, type planar }, planar { left 52, ltop 51, lbottom 102, right 53, rtop 55, rbottom 54, parity opposite, type planar } }, 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 }, conformers { { x { { 168719, 10, -4 }, { 133576, 10, -4 }, { 162106, 10, -4 }, { 232263, 10, -4 }, { 204947, 10, -4 }, { 221773, 10, -4 }, { 190784, 10, -4 }, { 154829, 10, -4 }, { 183327, 10, -4 }, { 168769, 10, -4 }, { 169086, 10, -4 }, { 149447, 10, -4 }, { 188709, 10, -4 }, { 149447, 10, -4 }, { 176691, 10, -4 }, { 189027, 10, -4 }, { 161163, 10, -4 }, { 161481, 10, -4 }, { 176691, 10, -4 }, { 140271, 10, -4 }, { 185867, 10, -4 }, { 152305, 10, -4 }, { 151988, 10, -4 }, { 197901, 10, -4 }, { 140271, 10, -4 }, { 186185, 10, -4 }, { 197901, 10, -4 }, { 173516, 10, -4 }, { 164339, 10, -4 }, { 164022, 10, -4 }, { 173833, 10, -4 }, { 132312, 10, -4 }, { 205858, 10, -4 }, { 179272, 10, -4 }, { 132312, 10, -4 }, { 205886, 10, -4 }, { 158453, 10, -4 }, { 178834, 10, -4 }, { 123089, 10, -4 }, { 158094, 10, -4 }, { 215082, 10, -4 }, { 189232, 10, -4 }, { 115131, 10, -4 }, { 173834, 10, -4 }, { 223039, 10, -4 }, { 194988, 10, -4 }, { 105908, 10, -4 }, { 97949, 10, -4 }, { 88726, 10, -4 }, { 99213, 10, -4 }, { 80768, 10, -4 }, { 71545, 10, -4 }, { 63586, 10, -4 }, { 54363, 10, -4 }, { 6485, 10, -3 }, { 46404, 10, -4 }, { 37182, 10, -4 }, { 29223, 10, -4 }, { 2, 10, 0 }, { 30487, 10, -4 }, { 190232, 10, -4 }, { 147943, 10, -4 }, { 147604, 10, -4 }, { 190483, 10, -4 }, { 127378, 10, -4 }, { 20921, 10, -3 }, { 201304, 10, -4 }, { 180891, 10, -4 }, { 173659, 10, -4 }, { 136066, 10, -4 }, { 127378, 10, -4 }, { 128558, 10, -4 }, { 202153, 10, -4 }, { 210836, 10, -4 }, { 209618, 10, -4 }, { 153441, 10, -4 }, { 154804, 10, -4 }, { 163465, 10, -4 }, { 185034, 10, -4 }, { 126442, 10, -4 }, { 118536, 10, -4 }, { 151932, 10, -4 }, { 21173, 10, -3 }, { 219636, 10, -4 }, { 187612, 10, -4 }, { 194844, 10, -4 }, { 128642, 10, -4 }, { 111778, 10, -4 }, { 119684, 10, -4 }, { 167634, 10, -4 }, { 176934, 10, -4 }, { 105124, 10, -4 }, { 237197, 10, -4 }, { 208516, 10, -4 }, { 92079, 10, -4 }, { 84172, 10, -4 }, { 93063, 10, -4 }, { 99997, 10, -4 }, { 105363, 10, -4 }, { 77415, 10, -4 }, { 85321, 10, -4 }, { 70761, 10, -4 }, { 57716, 10, -4 }, { 49809, 10, -4 }, { 587, 10, -2 }, { 65634, 10, -4 }, { 71, 10, -1 }, { 43052, 10, -4 }, { 50958, 10, -4 }, { 36398, 10, -4 }, { 22396, 10, -4 }, { 14282, 10, -4 }, { 17604, 10, -4 }, { 24337, 10, -4 }, { 31271, 10, -4 }, { 36637, 10, -4 } }, y { { -4027, 10, -4 }, { -24486, 10, -4 }, { 4163, 10, -3 }, { 5686, 10, -4 }, { 38978, 10, -4 }, { 19469, 10, -4 }, { 48948, 10, -4 }, { -3764, 10, -4 }, { -3764, 10, -4 }, { 9223, 10, -4 }, { -16751, 10, -4 }, { -11052, 10, -4 }, { 384, 10, -3 }, { 3523, 10, -4 }, { 15557, 10, -4 }, { -10734, 10, -4 }, { 1524, 10, -3 }, { -22768, 10, -4 }, { -22451, 10, -4 }, { -8511, 10, -4 }, { 12699, 10, -4 }, { -1991, 10, -3 }, { 12699, 10, -4 }, { 13, 10, -2 }, { 982, 10, -4 }, { -1991, 10, -3 }, { -8193, 10, -4 }, { 24416, 10, -4 }, { -31627, 10, -4 }, { 24416, 10, -4 }, { -31627, 10, -4 }, { -14566, 10, -4 }, { 7356, 10, -4 }, { 32593, 10, -4 }, { 7037, 10, -4 }, { -14213, 10, -4 }, { -39712, 10, -4 }, { -40287, 10, -4 }, { -10701, 10, -4 }, { 3247, 10, -3 }, { 3493, 10, -4 }, { 31697, 10, -4 }, { -16755, 10, -4 }, { -48948, 10, -4 }, { 9549, 10, -4 }, { 39874, 10, -4 }, { -1289, 10, -3 }, { -18945, 10, -4 }, { -1508, 10, -3 }, { -28865, 10, -4 }, { -21135, 10, -4 }, { -1727, 10, -3 }, { -23324, 10, -4 }, { -19459, 10, -4 }, { -33244, 10, -4 }, { -25514, 10, -4 }, { -21649, 10, -4 }, { -27704, 10, -4 }, { -23838, 10, -4 }, { -37623, 10, -4 }, { 17102, 10, -4 }, { -24316, 10, -4 }, { 17083, 10, -4 }, { -24379, 10, -4 }, { -1832, 10, -3 }, { 12572, 10, -4 }, { 11563, 10, -4 }, { 38578, 10, -4 }, { 35228, 10, -4 }, { 11971, 10, -4 }, { 10791, 10, -4 }, { 2103, 10, -4 }, { -19164, 10, -4 }, { -17946, 10, -4 }, { -9263, 10, -4 }, { -36062, 10, -4 }, { -44724, 10, -4 }, { -43361, 10, -4 }, { -40287, 10, -4 }, { -5485, 10, -4 }, { -6493, 10, -4 }, { 31785, 10, -4 }, { -1723, 10, -4 }, { -714, 10, -4 }, { 25712, 10, -4 }, { 29063, 10, -4 }, { -28239, 10, -4 }, { -2197, 10, -3 }, { -20963, 10, -4 }, { -48948, 10, -4 }, { -54317, 10, -4 }, { -674, 10, -3 }, { 9441, 10, -4 }, { 44048, 10, -4 }, { -9865, 10, -4 }, { -10872, 10, -4 }, { -29649, 10, -4 }, { -35015, 10, -4 }, { -28081, 10, -4 }, { -2635, 10, -3 }, { -25342, 10, -4 }, { -11119, 10, -4 }, { -14244, 10, -4 }, { -15252, 10, -4 }, { -34028, 10, -4 }, { -39394, 10, -4 }, { -3246, 10, -3 }, { -30729, 10, -4 }, { -29722, 10, -4 }, { -15499, 10, -4 }, { -1812, 10, -3 }, { -21442, 10, -4 }, { -29557, 10, -4 }, { -38407, 10, -4 }, { -43774, 10, -4 }, { -3684, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 28, 29, 32 }, aid2 { 12, 14, 13, 16, 15, 17, 18, 19, 22, 21, 23, 21, 28, 26, 23, 30, 22, 29, 26, 31, 30, 31, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 213, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 18 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FB800000000200000000000000000000162040800204081 000000000040818000001E00000800000C1CA19E02028892081200A8032CF2CC00828020250220 0898213044D808347AC09591845188648000C8D9479CD9339E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hy droxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porp hyrin-22,24-diid-2-yl]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1- hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-2-porphyrin -22,24-diidyl]propanoic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1- hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22 ,24-diid-2-yl]propanoic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[7-ethenyl-18-(3-hydroxy-3-oxopropyl)-17-methanoyl-3,8,13- trimethyl-12-[(1S,4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl] porphyrin-22,24-diid-2-yl]propanoic acid;iron(2+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hy droxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porp hine-22,24-diid-2-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12- 17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48 (58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15 ,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/ q;+2/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25 ?;/t46-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZGGYGTCPXNDTRV-YRJWGCQVSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 852354923, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C49H56FeN4O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 85283714, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C (CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[ C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+ 2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 852354923, 10, -6 } } }, count { heavy-atom 60, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 3 } }