@MOLECULE afzelin 51 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.4902 -1.0329 1.2154 O.3 1 UNL1 -0.4175 2 O -0.9832 -0.2614 -0.9209 O.3 1 UNL1 -0.3695 3 O -4.7587 -2.2740 -1.0334 O.3 1 UNL1 -0.5501 4 O -3.1099 -4.1411 0.3650 O.3 1 UNL1 -0.5496 5 O -4.2558 -0.1047 0.4742 O.3 1 UNL1 -0.5505 6 O 2.0817 1.5155 -0.0637 O.2 1 UNL1 -0.2399 7 O 0.8816 -2.2295 -1.2084 O.2 1 UNL1 -0.4023 8 O 3.2851 -3.0515 -0.6703 O.3 1 UNL1 -0.3872 9 O 6.4777 0.2750 0.6329 O.3 1 UNL1 -0.4547 10 O -2.4011 5.7814 0.1934 O.3 1 UNL1 -0.4677 11 C -3.4333 -1.9770 -0.6739 C.3 1 UNL1 0.0769 12 C -3.0620 -2.7509 0.6046 C.3 1 UNL1 0.0469 13 C -3.2442 -0.4686 -0.4446 C.3 1 UNL1 0.0295 14 C -1.5934 -2.4369 0.9578 C.3 1 UNL1 0.1161 15 C -1.8695 -0.1761 0.2026 C.3 1 UNL1 0.2546 16 C -1.1669 -3.0795 2.2666 C.3 1 UNL1 -0.4600 17 C 0.3234 -0.0077 -0.6275 C.ar 1 UNL1 -0.0131 18 C 0.7577 1.2317 -0.3152 C.ar 1 UNL1 0.1550 19 C 1.2438 -1.1578 -0.7927 C.ar 1 UNL1 0.4921 20 C 2.6186 -0.8299 -0.4130 C.ar 1 UNL1 -0.4227 21 C 2.9708 0.4850 -0.0760 C.ar 1 UNL1 0.3617 22 C -0.0329 2.4458 -0.1741 C.ar 1 UNL1 -0.1318 23 C 3.6449 -1.7951 -0.3693 C.ar 1 UNL1 0.4481 24 C 4.2658 0.8666 0.2744 C.ar 1 UNL1 -0.4187 25 C 0.2052 3.3167 0.8934 C.ar 1 UNL1 -0.0266 26 C -1.0352 2.7268 -1.1151 C.ar 1 UNL1 -0.0492 27 C 4.9604 -1.4706 -0.0230 C.ar 1 UNL1 -0.5424 28 C 5.2394 -0.1345 0.2892 C.ar 1 UNL1 0.4354 29 C -0.5736 4.4589 1.0487 C.ar 1 UNL1 -0.3272 30 C -1.8241 3.8571 -0.9756 C.ar 1 UNL1 -0.2675 31 C -1.5808 4.7069 0.1125 C.ar 1 UNL1 0.3177 32 H -2.8418 -2.3301 -1.5543 H 1 UNL1 0.1760 33 H -3.7546 -2.5229 1.4424 H 1 UNL1 0.1463 34 H -3.3798 0.1034 -1.3888 H 1 UNL1 0.1492 35 H -0.9113 -2.7019 0.1162 H 1 UNL1 0.1685 36 H -1.8058 0.8224 0.6886 H 1 UNL1 0.1440 37 H -1.7188 -2.6656 3.1194 H 1 UNL1 0.1561 38 H -1.3544 -4.1629 2.2332 H 1 UNL1 0.1719 39 H -0.0986 -2.9227 2.4575 H 1 UNL1 0.1542 40 H -5.3877 -1.8126 -0.4328 H 1 UNL1 0.3353 41 H -3.8738 -4.3474 -0.2195 H 1 UNL1 0.3323 42 H -4.2942 0.8666 0.5862 H 1 UNL1 0.3250 43 H 4.5114 1.8941 0.5233 H 1 UNL1 0.2031 44 H 0.9996 3.0947 1.6101 H 1 UNL1 0.1670 45 H -1.1904 2.0453 -1.9575 H 1 UNL1 0.1762 46 H 5.7339 -2.2231 0.0018 H 1 UNL1 0.1751 47 H -0.4002 5.1377 1.8764 H 1 UNL1 0.1652 48 H -2.6097 4.1009 -1.6868 H 1 UNL1 0.1810 49 H 4.0486 -3.6877 -0.6244 H 1 UNL1 0.3218 50 H 7.1404 -0.4614 0.6296 H 1 UNL1 0.3343 51 H -2.1892 6.3663 0.9617 H 1 UNL1 0.3317 @BOND 1 45 26 1 2 48 30 1 3 32 11 1 4 34 13 1 5 7 19 2 6 26 30 ar 7 26 22 ar 8 3 11 1 9 3 40 1 10 30 31 ar 11 2 17 1 12 2 15 1 13 19 17 ar 14 19 20 ar 15 11 13 1 16 11 12 1 17 8 49 1 18 8 23 1 19 17 18 ar 20 13 15 1 21 13 5 1 22 20 23 ar 23 20 21 ar 24 23 27 ar 25 18 22 1 26 18 6 ar 27 41 4 1 28 22 25 ar 29 21 6 ar 30 21 24 ar 31 27 46 1 32 27 28 ar 33 31 10 1 34 31 29 ar 35 35 14 1 36 10 51 1 37 15 36 1 38 15 1 1 39 24 28 ar 40 24 43 1 41 28 9 1 42 4 12 1 43 5 42 1 44 12 14 1 45 12 33 1 46 50 9 1 47 25 29 ar 48 25 44 1 49 14 1 1 50 14 16 1 51 29 47 1 52 38 16 1 53 16 39 1 54 16 37 1