@MOLECULE [3-(3,7,12,17,18-pentamethyl-8,13-divinyl-22,24-dihydro-2-porphyrinyl-kappa~4~n~21~,n~22~,n~23~,n~24~)propanoato(4-)]iron 39 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 FE 1.1214 -0.2071 0.2570 Fe 1 UNL1 0.7947 2 C -3.2802 0.4903 -1.4384 C.1 1 UNL1 -0.1123 3 C -1.6324 2.2404 0.8883 C.1 1 UNL1 -0.1679 4 C 3.6868 1.1761 -0.0461 C.3 1 UNL1 0.0898 5 C 1.8972 -1.8497 -0.3403 C.3 1 UNL1 -0.5503 6 N -3.7212 1.6061 1.7653 N.1 1 UNL1 -0.5751 7 C -4.3754 1.0776 2.6052 C.1 1 UNL1 0.3975 8 C -4.0596 1.6658 -1.4537 C.3 1 UNL1 0.4552 9 C -3.6720 2.6278 -0.4230 C.2 1 UNL1 -0.6477 10 C -2.9423 2.1550 0.7662 C.2 1 UNL1 0.3439 11 C -3.9961 3.9160 -0.5678 C.2 1 UNL1 0.5907 12 C -5.0193 1.9113 -2.3349 C.1 1 UNL1 -0.7522 13 C -5.9504 2.0925 -3.1901 C.1 1 UNL1 0.3548 14 C -4.6201 -2.9323 1.9883 C.2 1 UNL1 0.4729 15 O -4.4778 -2.6382 -0.5693 O.2 2 UNL2 -0.4703 16 O -4.9389 -4.0083 1.7756 O.2 1 UNL1 -0.4750 17 N 0.7285 1.4377 0.7088 N.pl3 1 UNL1 -0.6481 18 C -0.3505 2.3610 1.0348 C.2 1 UNL1 0.0303 19 C 1.7137 2.5156 0.9640 C.3 1 UNL1 -0.1314 20 C 2.9677 2.3038 0.6099 C.3 1 UNL1 0.1472 21 C 4.1958 -0.9340 2.7171 C.1 1 UNL1 0.3193 22 C 0.6646 3.4561 1.4651 C.3 1 UNL1 0.3991 23 C 4.3681 2.2774 0.7476 C.2 1 UNL1 -0.6308 24 C 5.5092 2.7435 1.1840 C.2 1 UNL1 0.5355 25 N 3.7546 -0.5994 1.6727 N.1 1 UNL1 -0.5412 26 C 3.2275 -0.2271 0.4461 C.3 1 UNL1 -0.0228 27 C 4.0389 0.9750 -1.4005 C.2 1 UNL1 -0.1150 28 C 4.0859 -1.9586 -1.5070 C.3 1 UNL1 0.1892 29 C 3.1624 -1.4423 -0.5643 C.3 1 UNL1 0.1141 30 C 4.3535 0.1881 -2.2805 C.2 1 UNL1 -0.0187 31 C 4.5523 -1.1645 -2.5991 C.2 1 UNL1 -0.5772 32 C 5.1884 -1.7330 -3.6355 C.2 1 UNL1 0.6621 33 N 0.5442 -3.2619 1.0813 N.1 1 UNL1 -0.5208 34 C 0.6480 -2.3097 0.0825 C.3 1 UNL1 0.2683 35 C -1.5118 -1.3102 -1.0203 C.1 1 UNL1 -0.0259 36 C -2.5030 -0.4417 -1.3275 C.1 1 UNL1 0.0457 37 C 0.5051 -4.0783 1.9366 C.1 1 UNL1 0.3442 38 C -0.5432 -1.9196 -0.5937 C.1 1 UNL1 -0.0443 39 C -4.5021 -3.1024 -1.6116 C.2 2 UNL2 0.4726 @BOND 1 32 31 2 2 13 12 3 3 31 30 1 4 31 28 1 5 12 8 1 6 30 27 2 7 39 15 2 8 28 29 1 9 8 2 1 10 8 9 1 11 2 36 3 12 27 4 1 13 36 35 1 14 35 38 3 15 38 34 1 16 11 9 2 17 29 5 1 18 29 26 1 19 9 10 1 20 5 34 1 21 5 1 1 22 4 26 1 23 4 20 1 24 4 23 1 25 34 33 1 26 1 26 1 27 1 17 1 28 26 25 1 29 20 23 1 30 20 19 1 31 17 19 1 32 17 18 1 33 23 24 2 34 10 3 2 35 10 6 1 36 3 18 2 37 19 22 1 38 18 22 1 39 33 37 3 40 25 21 3 41 6 7 3 42 16 14 2