@MOLECULE 3,3'-[(7e)-3,8,13,17-tetramethyl-7-(2-oxoethylidene)-12-vinyl-7,8-dihydroporphyrin-2,18-diyl]dipropanoic acid 43 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 6.6376 2.9336 -1.0943 O.2 1 UNL1 -0.3383 2 C 6.0580 1.9249 -1.1979 C.1 1 UNL1 0.7225 3 O 5.5720 0.8697 -1.3774 O.2 1 UNL1 -0.4006 4 C 3.9668 2.5944 -0.3437 C.1 1 UNL1 0.3283 5 C 2.7425 2.5510 -0.0002 C.1 1 UNL1 -0.7312 6 C 1.4824 2.4644 0.3696 C.2 1 UNL1 0.4116 7 C 0.9405 1.5869 1.4870 C.2 1 UNL1 -0.0777 8 N -0.3449 1.7267 1.6461 N.2 1 UNL1 -0.2188 9 C -0.8474 2.4958 0.5315 C.2 1 UNL1 0.1912 10 C 0.2974 3.1161 -0.1701 C.2 1 UNL1 -0.6444 11 C 0.2462 4.0351 -1.1342 C.3 1 UNL1 0.6107 12 C -2.0822 2.3147 0.1273 C.2 1 UNL1 -0.0040 13 C -3.1592 1.7444 -0.3523 C.ar 1 UNL1 0.0682 14 N -2.9548 0.4839 -1.0164 N.ar 1 UNL1 -0.3000 15 C -4.1146 -0.0832 -1.2259 C.ar 1 UNL1 0.0877 16 C -5.2472 0.7653 -0.8098 C.ar 1 UNL1 -0.6455 17 C -4.6321 1.9938 -0.2631 C.ar 1 UNL1 0.3964 18 C -5.2289 3.0637 0.1915 C.1 1 UNL1 -0.6305 19 C -5.7468 4.1382 0.6528 C.1 1 UNL1 0.5666 20 O -6.2418 5.1082 1.0619 O.3 1 UNL1 -0.2835 21 C -6.5509 0.5298 -0.9133 C.3 1 UNL1 0.5799 22 C -4.2000 -1.3979 -1.8681 C.2 1 UNL1 0.3025 23 C -3.3303 -2.3584 -1.2084 C.2 1 UNL1 -0.0593 24 N -2.0383 -2.4212 -1.3504 N.2 1 UNL1 -0.2455 25 C -1.5098 -3.2829 -0.3154 C.2 1 UNL1 0.2370 26 C -2.6340 -4.0251 0.2922 C.2 1 UNL1 -0.6593 27 C -3.8464 -3.3742 -0.1944 C.2 1 UNL1 0.4154 28 C -5.1037 -3.5582 0.1376 C.1 1 UNL1 -0.7782 29 C -6.3348 -3.7225 0.4469 C.1 1 UNL1 0.3814 30 C -2.5533 -5.0236 1.1685 C.3 1 UNL1 0.6023 31 C -0.2794 -3.0867 0.0879 C.2 1 UNL1 -0.1409 32 C 0.7959 -2.4862 0.5327 C.ar 1 UNL1 0.2382 33 N 0.5849 -1.3493 1.4034 N.ar 1 UNL1 -0.2621 34 C 1.6890 -0.6664 1.4955 C.ar 1 UNL1 -0.0760 35 C 2.8397 -1.3542 0.7844 C.ar 1 UNL1 0.4032 36 C 2.2295 -2.5552 0.2085 C.ar 1 UNL1 -0.6609 37 C 2.8419 -3.4826 -0.5268 C.3 1 UNL1 0.6100 38 C 4.0836 -0.9431 0.7062 C.1 1 UNL1 -0.7087 39 C 5.2989 -0.5593 0.6290 C.1 1 UNL1 0.3494 40 C 7.5230 -1.0793 -0.1115 C.1 2 UNL2 0.7000 41 O 7.1549 -2.1899 -0.1743 O.2 2 UNL2 -0.3688 42 O 8.0145 -0.0182 -0.0886 O.2 2 UNL2 -0.3508 43 C 1.7523 0.6099 2.2180 C.2 1 UNL1 0.3824 @BOND 1 22 15 2 2 22 23 1 3 3 2 2 4 24 23 2 5 24 25 1 6 15 14 ar 7 15 16 ar 8 23 27 1 9 2 1 2 10 11 10 1 11 14 13 ar 12 21 16 1 13 16 17 ar 14 37 36 1 15 13 17 ar 16 13 12 2 17 4 5 3 18 25 31 2 19 25 26 1 20 17 18 1 21 27 28 1 22 27 26 2 23 41 40 2 24 10 6 2 25 10 9 1 26 40 42 2 27 5 6 1 28 31 32 1 29 12 9 1 30 28 29 3 31 18 19 3 32 36 32 ar 33 36 35 ar 34 26 30 1 35 6 7 1 36 9 8 2 37 32 33 ar 38 39 38 3 39 19 20 1 40 38 35 1 41 35 34 ar 42 33 34 ar 43 7 8 1 44 7 43 2 45 34 43 1