@MOLECULE 2-methyl-1(2h)-isoquinolinethione 21 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.7822 -1.8179 0.0002 S.2 1 UNL1 -0.4516 2 N -1.6561 0.8154 0.0003 N.ar 1 UNL1 -0.2515 3 C 0.4990 -0.2905 -0.0001 C.ar 1 UNL1 -0.1166 4 C 1.1377 0.9658 0.0001 C.ar 1 UNL1 0.0642 5 C -0.9529 -0.3699 0.0000 C.ar 1 UNL1 0.2600 6 C 0.3333 2.1518 -0.0001 C.ar 1 UNL1 -0.2653 7 C -1.0229 2.0518 -0.0002 C.ar 1 UNL1 0.0279 8 C 1.2940 -1.4570 -0.0003 C.ar 1 UNL1 -0.0701 9 C 2.5453 1.0426 0.0002 C.ar 1 UNL1 -0.1931 10 C -3.1261 0.8094 -0.0002 C.3 1 UNL1 -0.2481 11 C 2.6720 -1.3684 -0.0002 C.ar 1 UNL1 -0.1814 12 C 3.3014 -0.1124 0.0002 C.ar 1 UNL1 -0.0901 13 H 0.8254 3.1213 -0.0002 H 1 UNL1 0.1771 14 H -1.6721 2.9342 -0.0003 H 1 UNL1 0.1713 15 H 0.8173 -2.4436 -0.0006 H 1 UNL1 0.1877 16 H 3.0248 2.0193 0.0005 H 1 UNL1 0.1590 17 H -3.5200 0.2840 0.8947 H 1 UNL1 0.1805 18 H -3.5186 0.2843 -0.8959 H 1 UNL1 0.1805 19 H -3.5339 1.8323 -0.0000 H 1 UNL1 0.1477 20 H 3.2794 -2.2739 -0.0004 H 1 UNL1 0.1609 21 H 4.3892 -0.0581 0.0002 H 1 UNL1 0.1511 @BOND 1 18 10 1 2 15 8 1 3 20 11 1 4 14 7 1 5 8 11 ar 6 8 3 ar 7 11 12 ar 8 7 6 ar 9 7 2 ar 10 13 6 1 11 10 19 1 12 10 2 1 13 10 17 1 14 6 4 ar 15 3 5 ar 16 3 4 ar 17 5 1 2 18 5 2 ar 19 4 9 ar 20 12 9 ar 21 12 21 1 22 9 16 1