@MOLECULE roquinimex 39 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.9264 -2.3532 0.1746 O.3 1 UNL1 -0.4674 2 O -0.3399 2.3031 0.6233 O.2 1 UNL1 -0.5336 3 O 1.3635 -1.4399 0.5730 O.2 1 UNL1 -0.6331 4 N -2.3862 1.4692 0.2064 N.ar 1 UNL1 -0.4352 5 N 1.9503 0.4851 -0.3799 N.am 1 UNL1 -0.4179 6 C -3.2529 0.4140 -0.0050 C.ar 1 UNL1 0.2996 7 C -2.7424 -0.9066 -0.0442 C.ar 1 UNL1 -0.2664 8 C -0.4467 -0.0223 0.1639 C.ar 1 UNL1 -0.5416 9 C -1.3244 -1.1019 0.1043 C.ar 1 UNL1 0.4998 10 C -0.9719 1.3041 0.3456 C.ar 1 UNL1 0.6442 11 C 0.9851 -0.3242 0.1586 C.2 1 UNL1 0.6592 12 C -4.6482 0.6084 -0.1722 C.ar 1 UNL1 -0.2989 13 C -3.6144 -1.9958 -0.2260 C.ar 1 UNL1 0.0092 14 C -2.9227 2.8285 0.3516 C.3 1 UNL1 -0.2390 15 C 3.3275 0.1290 -0.2102 C.ar 1 UNL1 0.1994 16 C -5.4793 -0.4783 -0.3557 C.ar 1 UNL1 -0.0219 17 C -4.9694 -1.7885 -0.3814 C.ar 1 UNL1 -0.2616 18 C 1.6822 1.7663 -1.0357 C.3 1 UNL1 -0.2246 19 C 3.8133 -0.1659 1.0704 C.ar 1 UNL1 -0.1676 20 C 4.1750 0.0798 -1.3234 C.ar 1 UNL1 -0.2081 21 C 5.1553 -0.4947 1.2318 C.ar 1 UNL1 -0.1244 22 C 5.5163 -0.2462 -1.1424 C.ar 1 UNL1 -0.1266 23 C 6.0088 -0.5298 0.1300 C.ar 1 UNL1 -0.1697 24 H -5.0668 1.6096 -0.1583 H 1 UNL1 0.1663 25 H -3.1957 -3.0078 -0.2435 H 1 UNL1 0.1734 26 H -2.1080 3.5481 0.5825 H 1 UNL1 0.1914 27 H -3.4033 3.1617 -0.5836 H 1 UNL1 0.1455 28 H -3.6472 2.8807 1.1822 H 1 UNL1 0.1484 29 H -6.5528 -0.3242 -0.4831 H 1 UNL1 0.1486 30 H -5.6467 -2.6261 -0.5237 H 1 UNL1 0.1615 31 H 0.7225 1.7380 -1.5798 H 1 UNL1 0.1565 32 H 2.4755 2.0089 -1.7626 H 1 UNL1 0.1465 33 H 1.6370 2.5887 -0.2913 H 1 UNL1 0.1764 34 H 3.1378 -0.1553 1.9263 H 1 UNL1 0.1765 35 H 3.7890 0.2756 -2.3205 H 1 UNL1 0.1602 36 H 0.1277 -2.3894 0.3880 H 1 UNL1 0.4213 37 H 5.5370 -0.7289 2.2247 H 1 UNL1 0.1535 38 H 6.1816 -0.2861 -2.0032 H 1 UNL1 0.1490 39 H 7.0575 -0.7852 0.2625 H 1 UNL1 0.1510 @BOND 1 35 20 1 2 38 22 1 3 32 18 1 4 31 18 1 5 20 22 ar 6 20 15 ar 7 22 23 ar 8 18 5 1 9 18 33 1 10 27 14 1 11 30 17 1 12 29 16 1 13 17 16 ar 14 17 13 ar 15 5 15 1 16 5 11 am 17 16 12 ar 18 25 13 1 19 13 7 ar 20 15 19 ar 21 12 24 1 22 12 6 ar 23 7 6 ar 24 7 9 ar 25 6 4 ar 26 9 8 ar 27 9 1 1 28 23 39 1 29 23 21 ar 30 11 8 1 31 11 3 2 32 8 10 ar 33 1 36 1 34 4 10 ar 35 4 14 1 36 10 2 2 37 14 26 1 38 14 28 1 39 19 21 ar 40 19 34 1 41 21 37 1