Ketcher 03291810212D 1 1.00000 0.00000 0 49 56 0 0 0 999 V2000 -1.9239 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -0.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -3.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -4.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 0.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 3.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -5.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 -3.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -5.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 3.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 3.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 3.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 4.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 3.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 26 1 1 0 0 0 12 1 2 0 0 0 2 3 1 0 0 0 23 2 2 0 0 0 32 2 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 30 4 1 0 0 0 5 6 2 0 0 0 13 5 1 0 0 0 33 5 1 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 19 8 1 0 0 0 14 8 1 0 0 0 10 9 1 0 0 0 15 10 1 0 0 0 16 10 2 0 0 0 11 12 1 0 0 0 15 11 1 0 0 0 24 11 2 0 0 0 26 32 1 0 0 0 30 33 1 0 0 0 34 19 2 0 0 0 24 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 21 1 0 0 0 19 36 1 0 0 0 21 20 1 0 0 0 21 22 2 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 29 31 1 0 0 0 30 29 1 1 0 0 26 27 1 1 0 0 36 38 1 0 0 0 40 37 2 0 0 0 38 40 1 0 0 0 40 39 1 0 0 0 34 35 1 0 0 0 15 41 1 0 0 0 13 41 1 0 0 0 23 41 1 0 0 0 14 41 1 0 0 0 28 42 1 0 0 0 28 43 2 0 0 0 26 44 1 6 0 0 30 45 1 6 0 0 31 46 2 0 0 0 31 47 1 0 0 0 33 48 2 0 0 0 32 49 2 0 0 0 M CHG 7 14 1 20 -1 23 1 39 -1 41 -2 42 -1 47 -1 M END > CHEBI:140498 > dihydro-ferroheme d1(4-) > 2 > dihydro-heme d1 > C34H28FeN4O10 > 708.453 > 708.11767 > -4 > C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])C([C@@]4(CC(=O)[O-])C)=O)C([C@@]2(CC([O-])=O)C)=O > InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/t33-,34-;/m1./s1 > XLQCGNUTSJTZNF-YDXXJHAFSA-H > CPD-17069 $$$$