@MOLECULE ponazuril 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -5.5432 0.0361 -0.6388 S.O2 1 UNL1 2.1765 2 F -4.3320 2.4705 -0.3238 F 1 UNL1 -0.2121 3 F -6.4197 2.5630 -0.0884 F 1 UNL1 -0.1913 4 F -5.2165 1.7524 1.4406 F 1 UNL1 -0.2155 5 O -0.4984 -2.5726 0.8148 O.3 1 UNL1 -0.3184 6 O 5.5092 -1.5741 -0.1435 O.2 1 UNL1 -0.4562 7 O -5.5878 0.2844 -2.0495 O.2 1 UNL1 -0.8363 8 O -6.6167 -0.5629 0.0937 O.2 1 UNL1 -0.8351 9 O 3.1273 2.3420 0.4074 O.2 1 UNL1 -0.4470 10 O 7.6272 2.4674 -0.3147 O.2 1 UNL1 -0.4551 11 N 4.2253 0.3209 0.1598 N.ar 1 UNL1 -0.5310 12 N 6.5660 0.4290 -0.3398 N.ar 1 UNL1 -0.5298 13 N 5.3727 2.4197 0.0865 N.ar 1 UNL1 -0.6386 14 C 3.0097 -0.4376 0.3290 C.ar 1 UNL1 0.1835 15 C 1.6288 -2.3441 -0.2598 C.ar 1 UNL1 0.0225 16 C 0.6637 -1.8399 0.6155 C.ar 1 UNL1 0.1312 17 C 2.8028 -1.6039 -0.4177 C.ar 1 UNL1 -0.1816 18 C 2.0467 0.0115 1.2457 C.ar 1 UNL1 -0.1464 19 C -4.0351 -0.7037 -0.2000 C.ar 1 UNL1 -0.4740 20 C 0.8512 -0.6826 1.3680 C.ar 1 UNL1 -0.1831 21 C 5.4349 -0.3703 -0.1012 C.ar 1 UNL1 0.7137 22 C -1.6356 -1.8969 0.4569 C.ar 1 UNL1 0.2935 23 C 4.1531 1.7327 0.2274 C.ar 1 UNL1 0.7161 24 C 1.4264 -3.6278 -0.9823 C.3 1 UNL1 -0.4377 25 C -2.9397 -0.5762 -1.0601 C.ar 1 UNL1 0.0069 26 C -3.9250 -1.4396 0.9840 C.ar 1 UNL1 0.0065 27 C -1.7234 -1.1568 -0.7263 C.ar 1 UNL1 -0.2893 28 C -2.7232 -2.0488 1.3226 C.ar 1 UNL1 -0.2687 29 C 6.6145 1.8215 -0.1950 C.ar 1 UNL1 0.7141 30 C -5.3757 1.7717 0.1193 C.3 1 UNL1 0.2496 31 C 7.8043 -0.2635 -0.7345 C.3 1 UNL1 -0.2025 32 H 3.5555 -1.9573 -1.1261 H 1 UNL1 0.1893 33 H 2.2131 0.9025 1.8557 H 1 UNL1 0.1911 34 H 0.0716 -0.3354 2.0462 H 1 UNL1 0.1755 35 H -3.0239 -0.0282 -2.0096 H 1 UNL1 0.1787 36 H -4.7782 -1.5514 1.6672 H 1 UNL1 0.1772 37 H 1.1316 -4.4328 -0.2878 H 1 UNL1 0.1731 38 H 0.6279 -3.5557 -1.7356 H 1 UNL1 0.1632 39 H 2.3343 -3.9710 -1.5011 H 1 UNL1 0.1635 40 H -0.8552 -1.0481 -1.3729 H 1 UNL1 0.1780 41 H -2.6167 -2.6272 2.2380 H 1 UNL1 0.1800 42 H 5.3452 3.4442 0.1676 H 1 UNL1 0.3643 43 H 8.3178 -0.6782 0.1543 H 1 UNL1 0.1601 44 H 8.4920 0.4404 -1.2440 H 1 UNL1 0.1746 45 H 7.5758 -1.0933 -1.4286 H 1 UNL1 0.1672 @BOND 1 7 1 2 2 35 25 1 3 38 24 1 4 39 24 1 5 45 31 1 6 40 27 1 7 44 31 1 8 32 17 1 9 25 27 ar 10 25 19 ar 11 24 37 1 12 24 15 1 13 31 12 1 14 31 43 1 15 27 22 ar 16 1 19 1 17 1 8 2 18 1 30 1 19 17 15 ar 20 17 14 ar 21 12 29 ar 22 12 21 ar 23 2 30 1 24 10 29 2 25 15 16 ar 26 19 26 ar 27 29 13 ar 28 6 21 2 29 21 11 ar 30 3 30 1 31 13 42 1 32 13 23 ar 33 30 4 1 34 11 23 ar 35 11 14 1 36 23 9 2 37 14 18 ar 38 22 5 1 39 22 28 ar 40 16 5 1 41 16 20 ar 42 26 28 ar 43 26 36 1 44 18 20 ar 45 18 33 1 46 28 41 1 47 20 34 1