@MOLECULE [3,3'-{8-[(4e,8e)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrien-1-yl]-3,7,12,17-tetramethyl-13-vinyl-2,18-porphyrindiyl-kappa~4~n~21~,n~22~,n~23~,n~24~}dipropanoato(2-)]iron(2+) 59 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 FE 2.3973 1.2170 0.5992 Fe 1 UNL1 1.1204 2 C 3.8954 -1.5678 1.0774 C.2 1 UNL1 0.0705 3 C -0.2881 -0.0633 1.8338 C.2 1 UNL1 -0.1961 4 C 0.8423 3.9083 -0.1179 C.2 1 UNL1 -0.1758 5 C 5.0940 2.4849 -0.6391 C.2 1 UNL1 -0.1954 6 N 1.9599 -0.4076 1.4662 N.ar 1 UNL1 -0.5490 7 C 2.9222 -1.3747 1.9430 C.ar 1 UNL1 0.0828 8 C 2.4928 -1.9934 3.2156 C.ar 1 UNL1 0.4195 9 C 1.1688 -1.4147 3.4799 C.ar 1 UNL1 -0.6478 10 C 0.8099 -0.5937 2.3404 C.ar 1 UNL1 0.3076 11 C 0.4292 -1.6622 4.5663 C.3 1 UNL1 0.6263 12 C 3.1656 -2.9194 3.8572 C.1 1 UNL1 -0.7421 13 C 3.8771 -3.8515 4.3827 C.1 1 UNL1 0.4228 14 C 3.9562 -6.2399 -0.7714 C.1 1 UNL1 0.7187 15 O 3.9409 -5.1566 -0.3271 O.2 1 UNL1 -0.3832 16 O 3.8626 -7.3412 -1.1535 O.2 1 UNL1 -0.3450 17 N 0.6223 1.7644 0.7148 N.ar 1 UNL1 -0.5293 18 C -0.5200 0.8779 0.9448 C.ar 1 UNL1 0.1801 19 C -1.6431 1.3192 0.1130 C.ar 1 UNL1 0.1462 20 C -1.2706 2.4701 -0.5457 C.ar 1 UNL1 -0.1696 21 C 0.0587 2.8520 -0.0929 C.ar 1 UNL1 0.2221 22 C -2.8795 0.6885 0.0175 C.1 1 UNL1 -0.1477 23 N 2.9119 2.9030 -0.0248 N.ar 1 UNL1 -0.5396 24 C 2.1183 4.1149 0.1328 C.ar 1 UNL1 0.2661 25 C 2.9720 5.2441 0.4369 C.ar 1 UNL1 -0.6412 26 C 4.3584 4.8175 0.2278 C.ar 1 UNL1 0.4135 27 C 4.2782 3.3876 -0.1435 C.ar 1 UNL1 0.1274 28 C 2.5725 6.4668 0.7990 C.3 1 UNL1 0.6245 29 C 5.4469 5.5558 0.2782 C.1 1 UNL1 -0.7354 30 C 6.5317 6.2338 0.2878 C.1 1 UNL1 0.3808 31 N 4.1208 0.5527 0.1865 N.ar 1 UNL1 -0.5476 32 C 5.0121 1.1730 -0.7748 C.ar 1 UNL1 0.2893 33 C 5.6702 0.1567 -1.5866 C.ar 1 UNL1 -0.6438 34 C 5.3414 -1.1221 -1.0066 C.ar 1 UNL1 0.5074 35 C 4.4505 -0.8610 0.1111 C.ar 1 UNL1 0.0182 36 C 6.4923 0.3911 -2.6313 C.3 1 UNL1 0.7136 37 C 5.8249 -2.3310 -1.3488 C.1 1 UNL1 -0.5105 38 C 6.2416 -3.4716 -1.5813 C.1 1 UNL1 0.3315 39 C 6.8476 -4.8823 -1.8884 C.2 1 UNL1 0.7113 40 O 6.0050 -5.7587 -1.8166 O.co2 1 UNL1 -0.6235 41 O 8.0327 -4.7941 -2.1464 O.co2 1 UNL1 -0.5801 42 C -2.0175 3.3110 -1.5105 C.2 1 UNL1 0.4826 43 O -1.6621 4.4261 -1.8012 O.2 1 UNL1 -0.3392 44 C -3.1869 2.6691 -2.0327 C.1 1 UNL1 -0.1167 45 C -4.1322 1.9321 -2.2622 C.1 1 UNL1 -0.1351 46 C -5.0656 0.8938 -2.3466 C.3 1 UNL1 0.2187 47 C -5.1540 0.1568 -1.0652 C.3 1 UNL1 -0.1528 48 C -6.3251 -0.4491 -0.9230 C.1 1 UNL1 0.0721 49 C -7.5133 -0.8567 -1.1092 C.1 1 UNL1 0.0110 50 C -8.6939 -1.1623 -1.5492 C.2 1 UNL1 -0.1827 51 C -10.0666 -1.5046 -1.4616 C.2 1 UNL1 -0.4020 52 C -11.1509 -1.6020 -0.7445 C.1 1 UNL1 0.2382 53 C -12.2720 -1.5878 -0.1566 C.1 1 UNL1 -0.1842 54 C -13.4412 -1.4781 0.3987 C.2 1 UNL1 -0.0233 55 C -14.0777 -1.2089 1.6563 C.2 1 UNL1 -0.8556 56 C -14.0026 -0.9249 2.9323 C.3 1 UNL1 0.6075 57 C -14.9010 -1.4242 0.4653 C.3 1 UNL1 0.4752 58 C -4.0000 0.2998 -0.2813 C.1 1 UNL1 0.0527 59 C -9.5080 -1.3195 -2.7944 C.3 1 UNL1 0.4355 @BOND 1 59 50 1 2 59 51 1 3 36 33 1 4 46 45 1 5 46 47 1 6 45 44 3 7 41 39 ar 8 44 42 1 9 39 40 ar 10 39 38 1 11 43 42 2 12 33 34 ar 13 33 32 ar 14 38 37 3 15 50 51 2 16 50 49 1 17 42 20 1 18 51 52 1 19 37 34 1 20 16 14 2 21 49 48 3 22 47 48 1 23 47 58 1 24 34 35 ar 25 32 5 2 26 32 31 ar 27 14 15 2 28 52 53 3 29 5 27 1 30 20 21 ar 31 20 19 ar 32 58 22 3 33 53 54 1 34 27 23 ar 35 27 26 ar 36 4 21 1 37 4 24 2 38 21 17 ar 39 23 24 ar 40 23 1 1 41 22 19 1 42 35 31 ar 43 35 2 2 44 19 18 ar 45 24 25 ar 46 31 1 1 47 26 29 1 48 26 25 ar 49 29 30 3 50 54 57 1 51 54 55 2 52 25 28 1 53 57 55 1 54 1 17 1 55 1 6 1 56 17 18 ar 57 18 3 1 58 2 7 1 59 6 7 ar 60 6 10 ar 61 55 56 1 62 3 10 2 63 7 8 ar 64 10 9 ar 65 8 9 ar 66 8 12 1 67 9 11 1 68 12 13 3