@MOLECULE 5-{[(2s)-2-methyl-1-piperazinyl]sulfonyl}isoquinoline 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8695 -0.7325 0.4992 C.ar 1 UNL111111 -0.3923 2 C 1.1326 -2.0809 0.4649 C.ar 1 UNL111111 -0.0322 3 C 2.3929 -2.5676 0.0413 C.ar 1 UNL111111 -0.1960 4 C 3.3699 -1.6887 -0.3492 C.ar 1 UNL111111 -0.0791 5 C 3.1260 -0.2930 -0.3096 C.ar 1 UNL111111 -0.1322 6 C 4.1335 0.6433 -0.7074 C.ar 1 UNL111111 0.0597 7 N 3.9589 1.9507 -0.6690 N.ar 1 UNL111111 -0.3702 8 C 2.7580 2.4337 -0.2146 C.ar 1 UNL111111 0.0453 9 C 1.7237 1.6190 0.1882 C.ar 1 UNL111111 -0.2373 10 C 1.8760 0.2054 0.1344 C.ar 1 UNL111111 0.1101 11 S -0.7501 -0.2285 0.9954 S.O2 1 UNL111111 2.3239 12 O -0.6516 0.8953 1.9011 O.2 1 UNL111111 -0.9040 13 O -1.4748 -1.4229 1.3778 O.2 1 UNL111111 -0.9245 14 N -1.4267 0.4106 -0.4888 N.3 1 UNL111111 -0.7415 15 C -2.2594 -0.4658 -1.3462 C.3 1 UNL111111 0.1153 16 C -1.6241 -1.8334 -1.6022 C.3 1 UNL111111 -0.4921 17 C -3.6878 -0.6371 -0.7545 C.3 1 UNL111111 -0.1758 18 N -4.3166 0.7015 -0.6676 N.3 1 UNL111111 -0.5433 19 C -3.5309 1.6163 0.1928 C.3 1 UNL111111 -0.1569 20 C -2.0879 1.7260 -0.3615 C.3 1 UNL111111 -0.0763 21 H 0.3760 -2.8222 0.7656 H 1 UNL111111 0.1840 22 H 2.5673 -3.6423 0.0297 H 1 UNL111111 0.1610 23 H 4.3430 -2.0450 -0.6882 H 1 UNL111111 0.1521 24 H 5.1070 0.2848 -1.0653 H 1 UNL111111 0.1689 25 H 2.6885 3.5271 -0.1940 H 1 UNL111111 0.1727 26 H 0.8025 2.0679 0.5680 H 1 UNL111111 0.1992 27 H -2.3499 0.0769 -2.3323 H 1 UNL111111 0.1543 28 H -2.1266 -2.3366 -2.4374 H 1 UNL111111 0.1513 29 H -0.5661 -1.7418 -1.8759 H 1 UNL111111 0.1567 30 H -1.7021 -2.5052 -0.7354 H 1 UNL111111 0.1742 31 H -4.3025 -1.2589 -1.4374 H 1 UNL111111 0.1392 32 H -3.6432 -1.1704 0.2205 H 1 UNL111111 0.1495 33 H -5.2737 0.6253 -0.3278 H 1 UNL111111 0.2533 34 H -4.0170 2.6150 0.1566 H 1 UNL111111 0.1408 35 H -3.5120 1.3041 1.2590 H 1 UNL111111 0.1325 36 H -2.1151 2.1862 -1.3778 H 1 UNL111111 0.1526 37 H -1.4878 2.4089 0.2812 H 1 UNL111111 0.1573 @BOND 1 1 2 ar 2 1 10 ar 3 1 11 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 10 ar 12 6 7 ar 13 6 24 1 14 7 8 ar 15 8 9 ar 16 8 25 1 17 9 10 ar 18 9 26 1 19 11 12 2 20 11 13 2 21 11 14 1 22 14 15 1 23 14 20 1 24 15 16 1 25 15 17 1 26 15 27 1 27 16 28 1 28 16 29 1 29 16 30 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 19 1 34 18 33 1 35 19 20 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1