@MOLECULE 2-chloro-6-methylergoline-8b-acetonitrile 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 CL -4.4691 -1.4973 -0.0722 Cl 1 UNL111111111 -0.0233 2 N 1.3927 -2.2396 -0.1968 N.3 1 UNL111111111 -0.4153 3 N -3.6405 1.0441 0.1441 N.ar 1 UNL111111111 -0.3907 4 N 5.7746 1.6899 -0.5873 N.1 1 UNL111111111 -0.2680 5 C 0.9274 0.1729 -0.3954 C.3 1 UNL111111111 -0.1323 6 C 0.4018 -1.1916 0.1807 C.3 1 UNL111111111 0.0557 7 C 2.3003 0.4928 0.2091 C.3 1 UNL111111111 -0.2915 8 C 3.2695 -0.6510 -0.1055 C.3 1 UNL111111111 -0.0952 9 C -0.9997 -1.5668 -0.3926 C.3 1 UNL111111111 -0.2762 10 C 2.7018 -1.9718 0.4540 C.3 1 UNL111111111 -0.1312 11 C -0.0534 1.2801 -0.1429 C.ar 1 UNL111111111 0.0524 12 C -1.3901 0.8834 -0.0751 C.ar 1 UNL111111111 -0.1258 13 C -1.9240 -0.4413 -0.1808 C.ar 1 UNL111111111 -0.0838 14 C 4.6576 -0.3841 0.5146 C.3 1 UNL111111111 -0.2892 15 C 0.9386 -3.6007 0.1661 C.3 1 UNL111111111 -0.2809 16 C -2.4616 1.7932 0.1263 C.ar 1 UNL111111111 0.1379 17 C 0.1998 2.6330 -0.0137 C.ar 1 UNL111111111 -0.2201 18 C -3.2870 -0.3054 -0.0428 C.ar 1 UNL111111111 0.0559 19 C -2.1907 3.1632 0.2619 C.ar 1 UNL111111111 -0.2307 20 C -0.8626 3.5476 0.1874 C.ar 1 UNL111111111 -0.0815 21 C 5.2789 0.7670 -0.0966 C.1 1 UNL111111111 0.1242 22 H 1.0320 0.0481 -1.5068 H 1 UNL111111111 0.1763 23 H 0.3055 -1.0883 1.2908 H 1 UNL111111111 0.1226 24 H 2.6863 1.4448 -0.2058 H 1 UNL111111111 0.1534 25 H 2.2108 0.6504 1.2999 H 1 UNL111111111 0.1476 26 H 3.3718 -0.7523 -1.2153 H 1 UNL111111111 0.1638 27 H -1.3790 -2.4903 0.0877 H 1 UNL111111111 0.1564 28 H -0.9056 -1.7977 -1.4775 H 1 UNL111111111 0.1757 29 H 3.3893 -2.8089 0.2034 H 1 UNL111111111 0.1370 30 H 2.6306 -1.9268 1.5611 H 1 UNL111111111 0.1182 31 H 5.3076 -1.2832 0.3908 H 1 UNL111111111 0.1753 32 H 4.5641 -0.2378 1.6173 H 1 UNL111111111 0.1781 33 H 0.5869 -3.7028 1.2030 H 1 UNL111111111 0.1217 34 H 1.7554 -4.3222 0.0026 H 1 UNL111111111 0.1413 35 H 0.1266 -3.8987 -0.5196 H 1 UNL111111111 0.1525 36 H 1.2138 3.0200 -0.0679 H 1 UNL111111111 0.1587 37 H -4.5626 1.3930 0.2642 H 1 UNL111111111 0.3233 38 H -2.9849 3.8828 0.4162 H 1 UNL111111111 0.1592 39 H -0.6109 4.6047 0.2859 H 1 UNL111111111 0.1485 @BOND 1 1 18 1 2 2 6 1 3 2 10 1 4 2 15 1 5 3 16 ar 6 3 18 ar 7 3 37 1 8 4 21 3 9 5 6 1 10 5 7 1 11 5 11 1 12 5 22 1 13 6 9 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 10 1 19 8 14 1 20 8 26 1 21 9 13 1 22 9 27 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 12 ar 27 11 17 ar 28 12 13 ar 29 12 16 ar 30 13 18 ar 31 14 21 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 19 ar 38 17 20 ar 39 17 36 1 40 19 20 ar 41 19 38 1 42 20 39 1