@MOLECULE methylustin 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 CL -4.5560 1.2881 0.5481 Cl 1 UNL1111111111 -0.0302 2 CL 1.7597 2.7113 -0.6945 Cl 1 UNL1111111111 0.0241 3 CL 5.5847 -0.7285 0.7137 Cl 1 UNL1111111111 -0.0463 4 O 0.1484 0.5289 -0.9214 O.3 1 UNL1111111111 -0.2047 5 O -0.2565 -2.2517 -1.1492 O.3 1 UNL1111111111 -0.3909 6 O -4.8155 -1.6051 0.0750 O.3 1 UNL1111111111 -0.3088 7 O 0.8521 -3.4131 0.3761 O.2 1 UNL1111111111 -0.4171 8 O 4.4069 1.9209 0.0167 O.3 1 UNL1111111111 -0.4059 9 C -1.0263 -0.0815 -0.5505 C.ar 1 UNL1111111111 0.0694 10 C -2.0384 0.7986 -0.1517 C.ar 1 UNL1111111111 -0.0235 11 C -1.2618 -1.4454 -0.7016 C.ar 1 UNL1111111111 0.1462 12 C -2.5251 -1.9964 -0.4598 C.ar 1 UNL1111111111 -0.0251 13 C 1.7110 -1.2417 -0.1496 C.ar 1 UNL1111111111 -0.3666 14 C 1.3387 0.0743 -0.4614 C.ar 1 UNL1111111111 0.3438 15 C -3.5421 -1.1167 -0.0649 C.ar 1 UNL1111111111 0.1528 16 C -3.2961 0.2513 0.0804 C.ar 1 UNL1111111111 -0.0713 17 C -1.7523 2.2325 -0.0124 C.2 1 UNL1111111111 -0.0046 18 C 3.0534 -1.5086 0.2186 C.ar 1 UNL1111111111 0.2336 19 C 0.7869 -2.3704 -0.2095 C.2 1 UNL1111111111 0.6419 20 C -2.7554 -3.4474 -0.6430 C.3 1 UNL1111111111 -0.4254 21 C 2.2651 1.1274 -0.3831 C.ar 1 UNL1111111111 -0.2399 22 C 3.9619 -0.4583 0.2715 C.ar 1 UNL1111111111 -0.2597 23 C 3.5847 0.8614 -0.0269 C.ar 1 UNL1111111111 0.3512 24 C -2.2894 3.0960 -1.1014 C.3 1 UNL1111111111 -0.4309 25 C 3.4722 -2.8956 0.5388 C.3 1 UNL1111111111 -0.4736 26 C -1.0339 2.6793 1.0275 C.2 1 UNL1111111111 -0.1236 27 C -0.6799 4.1076 1.2365 C.3 1 UNL1111111111 -0.4398 28 C -5.1500 -1.8873 1.4341 C.3 1 UNL1111111111 -0.2005 29 H -1.9510 -4.0477 -0.1827 H 1 UNL1111111111 0.1759 30 H -3.7153 -3.7843 -0.2268 H 1 UNL1111111111 0.1632 31 H -2.7596 -3.7116 -1.7151 H 1 UNL1111111111 0.1742 32 H -1.4707 3.5521 -1.6800 H 1 UNL1111111111 0.1615 33 H -2.9070 3.9123 -0.6997 H 1 UNL1111111111 0.1572 34 H -2.9139 2.5419 -1.8160 H 1 UNL1111111111 0.1586 35 H 4.5521 -3.0353 0.6783 H 1 UNL1111111111 0.1740 36 H 2.9861 -3.2508 1.4688 H 1 UNL1111111111 0.1960 37 H 3.1723 -3.6126 -0.2472 H 1 UNL1111111111 0.1884 38 H -0.6663 1.9969 1.7938 H 1 UNL1111111111 0.1470 39 H -0.5432 4.6499 0.2897 H 1 UNL1111111111 0.1569 40 H -1.4716 4.6295 1.7971 H 1 UNL1111111111 0.1556 41 H 0.2537 4.2182 1.8057 H 1 UNL1111111111 0.1523 42 H -5.1008 -0.9886 2.0552 H 1 UNL1111111111 0.1383 43 H -4.5029 -2.6744 1.8326 H 1 UNL1111111111 0.1315 44 H -6.1866 -2.2370 1.3494 H 1 UNL1111111111 0.1506 45 H 5.3412 1.6891 0.2786 H 1 UNL1111111111 0.3440 @BOND 1 1 16 1 2 2 21 1 3 3 22 1 4 4 9 1 5 4 14 1 6 5 11 1 7 5 19 1 8 6 15 1 9 6 28 1 10 7 19 2 11 8 23 1 12 8 45 1 13 9 10 ar 14 9 11 ar 15 10 16 ar 16 10 17 1 17 11 12 ar 18 12 15 ar 19 12 20 1 20 13 14 ar 21 13 18 ar 22 13 19 1 23 14 21 ar 24 15 16 ar 25 17 24 1 26 17 26 2 27 18 22 ar 28 18 25 1 29 20 29 1 30 20 30 1 31 20 31 1 32 21 23 ar 33 22 23 ar 34 24 32 1 35 24 33 1 36 24 34 1 37 25 35 1 38 25 36 1 39 25 37 1 40 26 27 1 41 26 38 1 42 27 39 1 43 27 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 28 44 1