@MOLECULE m-methoxybenzylisothiocyanate 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.4265 -0.6831 -0.7002 S.2 1 UNL1111111111 -0.2919 2 O 3.1506 -1.3800 0.1253 O.3 1 UNL1111111111 -0.3141 3 N -2.1469 0.2122 0.5610 N.2 1 UNL1111111111 -0.4157 4 C 0.2161 0.5837 0.6922 C.ar 1 UNL1111111111 0.0174 5 C 1.1426 -0.4472 0.7361 C.ar 1 UNL1111111111 -0.2510 6 C 2.3297 -0.3053 -0.0013 C.ar 1 UNL1111111111 0.2561 7 C 0.4556 1.7382 -0.0580 C.ar 1 UNL1111111111 -0.2138 8 C -1.0809 0.4753 1.4628 C.3 1 UNL1111111111 0.0114 9 C 2.5817 0.8285 -0.7714 C.ar 1 UNL1111111111 -0.2873 10 C 1.6334 1.8515 -0.7882 C.ar 1 UNL1111111111 -0.0695 11 C 4.4656 -1.2657 -0.4003 C.3 1 UNL1111111111 -0.2017 12 C -3.1351 -0.2243 0.0731 C.1 1 UNL1111111111 0.3476 13 H 0.9789 -1.3512 1.3152 H 1 UNL1111111111 0.1766 14 H -1.0274 -0.3299 2.2421 H 1 UNL1111111111 0.1604 15 H -1.2959 1.4394 2.0021 H 1 UNL1111111111 0.1663 16 H -0.2849 2.5367 -0.0748 H 1 UNL1111111111 0.1642 17 H 3.4896 0.9306 -1.3536 H 1 UNL1111111111 0.1646 18 H 1.8192 2.7454 -1.3838 H 1 UNL1111111111 0.1529 19 H 5.0061 -0.4507 0.0926 H 1 UNL1111111111 0.1343 20 H 4.4530 -1.1422 -1.4874 H 1 UNL1111111111 0.1364 21 H 4.8965 -2.2395 -0.1273 H 1 UNL1111111111 0.1566 @BOND 1 1 12 2 2 2 6 1 3 2 11 1 4 3 8 1 5 3 12 2 6 4 5 ar 7 4 7 ar 8 4 8 1 9 5 6 ar 10 5 13 1 11 6 9 ar 12 7 10 ar 13 7 16 1 14 8 14 1 15 8 15 1 16 9 10 ar 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1