@MOLECULE tolyporphine j 36 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.0667 0.9455 1.7741 O.2 1 UNL1 -0.2233 2 O 4.4192 -0.9170 1.4726 O.2 1 UNL1 -0.2181 3 O -3.8476 -2.0891 2.1928 O.2 1 UNL1 -0.3725 4 O 4.1365 2.0796 1.9798 O.2 1 UNL1 -0.3841 5 N -2.0427 -0.8215 -0.5817 N.2 1 UNL1 -0.3460 6 N -0.7886 2.0231 0.1041 N.ar 1 UNL1 -0.2919 7 N 0.9675 -2.0773 0.0595 N.ar 1 UNL1 -0.3716 8 N 2.1106 0.8191 -0.6405 N.2 1 UNL1 -0.3292 9 C -3.7831 -0.1015 0.8031 C.2 1 UNL1 -0.3314 10 C 3.9983 0.1275 0.5496 C.2 1 UNL1 -0.3375 11 C -2.8546 0.1696 -0.3352 C.2 1 UNL1 0.2588 12 C 2.9672 -0.1531 -0.4931 C.2 1 UNL1 0.2299 13 C -3.3545 -1.4535 1.3108 C.2 1 UNL1 0.4638 14 C -2.1793 -1.8193 0.4351 C.2 1 UNL1 0.0192 15 C 3.5822 1.4583 1.1232 C.2 1 UNL1 0.4613 16 C 2.3304 1.8129 0.3650 C.2 1 UNL1 -0.0030 17 C -1.7998 2.2638 -0.8971 C.ar 1 UNL1 0.2589 18 C -2.8214 1.4153 -1.0908 C.2 1 UNL1 -0.2599 19 C -0.0671 -2.8352 -0.1841 C.ar 1 UNL1 0.3095 20 C 1.8985 -2.2589 -1.0242 C.ar 1 UNL1 -0.0377 21 C -5.1129 0.5931 1.1000 C.3 1 UNL1 0.4493 22 C 2.8820 -1.3833 -1.2772 C.2 1 UNL1 -0.1076 23 C 0.1944 2.8555 -0.0958 C.ar 1 UNL1 0.0278 24 C 5.3730 -0.5254 0.6927 C.3 1 UNL1 0.4419 25 C -1.4144 3.4674 -1.6559 C.ar 1 UNL1 -0.7870 26 C -1.2828 -2.7945 0.6284 C.2 1 UNL1 -0.1171 27 C 0.1192 -3.6881 -1.3883 C.ar 1 UNL1 -0.7656 28 C 1.4521 2.7877 0.6365 C.2 1 UNL1 -0.0554 29 C 1.4515 -3.3839 -1.9120 C.ar 1 UNL1 0.2304 30 C -0.0791 3.8736 -1.2036 C.ar 1 UNL1 0.2807 31 C -1.9941 4.1495 -2.6273 C.3 1 UNL1 0.5806 32 C -0.6682 -4.5411 -2.0169 C.3 1 UNL1 0.5732 33 H -3.5999 1.5652 -1.8331 H 1 UNL1 0.1809 34 H 3.5940 -1.5131 -2.0940 H 1 UNL1 0.1841 35 H -1.3779 -3.5375 1.4254 H 1 UNL1 0.1951 36 H 1.6238 3.5399 1.4125 H 1 UNL1 0.1934 @BOND 1 31 25 1 2 34 22 1 3 32 27 1 4 29 27 ar 5 29 20 ar 6 33 18 1 7 25 30 ar 8 25 17 ar 9 27 19 ar 10 22 20 1 11 22 12 2 12 30 23 ar 13 18 17 2 14 18 11 1 15 20 7 ar 16 17 6 ar 17 8 12 1 18 8 16 2 19 5 11 2 20 5 14 1 21 12 10 1 22 11 9 1 23 19 7 ar 24 19 26 1 25 23 6 ar 26 23 28 2 27 16 28 1 28 16 15 1 29 14 26 2 30 14 13 1 31 10 24 1 32 10 15 2 33 10 2 1 34 26 35 1 35 28 36 1 36 24 2 1 37 9 21 1 38 9 13 2 39 9 1 1 40 21 1 1 41 15 4 1 42 13 3 1