Mrv2104 05272302392D 43 50 0 0 0 0 999 V2000 -3.3534 -1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -1.3719 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 0.5709 -0.1245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2541 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 3.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 3.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 3.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 0.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -3.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -2.5882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1123 -3.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 26 33 1 0 0 0 0 25 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 6 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 38 42 1 0 0 0 0 37 43 2 0 0 0 0 4 43 1 0 0 0 0 M CHG 3 6 2 7 1 36 1 M END > NP0339901 > NP-MRD > CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe++]4(N2C1=C8)N56)C(C)=C3C=C > InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+6/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; > MUZOOLFYNBCEIQ-PVPKHRJZNA-N > C36H36FeN4O2 > 612.553 > 612.216568 > 2 > 79 > 71.52434054979145 > 1 > 0 > 4 > 0 > 10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,2,23-tetrakis(ylium) > 3.2814516170565087 > 1 > 8 > 4 > 19.663828744088217 > 18.785316847254766 > -6.977337425615801 > 51.76 > 176.8716 > 8 > 0 > 10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,2,23-tetrakis(ylium) > 0 > NP0339901 > ferroleghemoglobin $$$$