Mrv0541 08301301142D 66 74 0 0 0 0 999 V2000 -12.0991 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0991 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3847 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6702 -6.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9558 -6.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2413 -6.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2413 -5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8136 -6.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5281 -6.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2426 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9570 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9570 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6715 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3860 -6.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1005 -6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8747 -1.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4557 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2644 -3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2268 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 1.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5268 -6.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8124 -6.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0979 -6.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5294 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8149 -6.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8149 -5.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 -2.2549 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -2.9031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 -2.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -3.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -3.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 -5.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -4.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -4.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -5.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -6.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -6.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 -5.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 -6.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 41 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 2 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 47 2 0 0 0 0 30 31 1 0 0 0 0 30 38 2 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 47 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 61 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 57 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 56 1 0 0 0 0 52 54 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 64 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > <DATABASE_ID> FDB003158 > <DATABASE_NAME> foodb > <SMILES> CCC1=C(C=O)C2=[N]3C1=CC1=C(C)C4=C5N1[Mg]31N3C(=CC6=[N]1C(C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C6C)=C5C(C(=O)OC)C4=O)C(C)=C(C=C)C3=C2 > <INCHI_IDENTIFIER> InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+; > <INCHI_KEY> NSMUHPMZFPKNMZ-HXAPHQIMSA-M > <FORMULA> C55H70MgN4O6 > <MOLECULAR_WEIGHT> 907.472 > <EXACT_MASS> 906.51457789 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_AVERAGE_POLARIZABILITY> 110.36260020056002 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <ALOGPS_LOGP> 2.69 > <ALOGPS_LOGS> -6.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 133.32999999999998 > <JCHEM_REFRACTIVITY> 272.60570000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.39e-05 g/l > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB003158 > <GENERIC_NAME> Chlorophyll b $$$$