@MOLECULE s-octyl thiobenzoat 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6245 -1.4138 -0.5983 S.3 1 UNL1111111111 -0.1051 2 O -1.5579 0.2034 1.5050 O.2 1 UNL1111111111 -0.3989 3 C 3.4898 0.0064 -0.3503 C.3 1 UNL1111111111 -0.2700 4 C 4.8900 -0.3404 0.1714 C.3 1 UNL1111111111 -0.2724 5 C 2.4781 -1.0705 0.0610 C.3 1 UNL1111111111 -0.2730 6 C 5.8994 0.7450 -0.2229 C.3 1 UNL1111111111 -0.2728 7 C 1.0719 -0.7070 -0.4404 C.3 1 UNL1111111111 -0.2705 8 C 7.2998 0.4027 0.3026 C.3 1 UNL1111111111 -0.2513 9 C 0.0706 -1.7654 0.0095 C.3 1 UNL1111111111 -0.2929 10 C 8.3078 1.4843 -0.0862 C.3 1 UNL1111111111 -0.4399 11 C -2.2203 -0.1797 0.5842 C.2 1 UNL1111111111 0.4137 12 C -3.5769 0.2972 0.2547 C.ar 1 UNL1111111111 -0.1350 13 C -4.6799 -0.5445 0.3912 C.ar 1 UNL1111111111 -0.1051 14 C -3.7347 1.6142 -0.1795 C.ar 1 UNL1111111111 -0.1021 15 C -5.9514 -0.0638 0.0834 C.ar 1 UNL1111111111 -0.1543 16 C -5.0076 2.0853 -0.4923 C.ar 1 UNL1111111111 -0.1549 17 C -6.1143 1.2470 -0.3611 C.ar 1 UNL1111111111 -0.1214 18 H 3.1742 0.9919 0.0416 H 1 UNL1111111111 0.1399 19 H 3.5102 0.1093 -1.4512 H 1 UNL1111111111 0.1364 20 H 5.2119 -1.3198 -0.2283 H 1 UNL1111111111 0.1353 21 H 4.8671 -0.4535 1.2718 H 1 UNL1111111111 0.1379 22 H 2.4710 -1.1788 1.1625 H 1 UNL1111111111 0.1414 23 H 2.7859 -2.0530 -0.3415 H 1 UNL1111111111 0.1359 24 H 5.9262 0.8575 -1.3225 H 1 UNL1111111111 0.1360 25 H 5.5769 1.7258 0.1737 H 1 UNL1111111111 0.1376 26 H 1.0835 -0.6084 -1.5436 H 1 UNL1111111111 0.1467 27 H 0.7886 0.2914 -0.0471 H 1 UNL1111111111 0.1544 28 H 7.6243 -0.5768 -0.0956 H 1 UNL1111111111 0.1331 29 H 7.2737 0.2891 1.4029 H 1 UNL1111111111 0.1341 30 H 0.0574 -1.8408 1.1154 H 1 UNL1111111111 0.1709 31 H 0.3438 -2.7653 -0.3778 H 1 UNL1111111111 0.1612 32 H 8.0261 2.4604 0.3243 H 1 UNL1111111111 0.1426 33 H 8.3799 1.5925 -1.1742 H 1 UNL1111111111 0.1420 34 H 9.3094 1.2463 0.2880 H 1 UNL1111111111 0.1400 35 H -4.5564 -1.5701 0.7398 H 1 UNL1111111111 0.1616 36 H -2.8685 2.2699 -0.2700 H 1 UNL1111111111 0.1611 37 H -6.8175 -0.7152 0.1902 H 1 UNL1111111111 0.1540 38 H -5.1381 3.1097 -0.8362 H 1 UNL1111111111 0.1543 39 H -7.1083 1.6182 -0.6059 H 1 UNL1111111111 0.1497 @BOND 1 1 9 1 2 1 11 1 3 2 11 2 4 3 4 1 5 3 5 1 6 3 18 1 7 3 19 1 8 4 6 1 9 4 20 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 9 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 12 1 29 12 13 ar 30 12 14 ar 31 13 15 ar 32 13 35 1 33 14 16 ar 34 14 36 1 35 15 17 ar 36 15 37 1 37 16 17 ar 38 16 38 1 39 17 39 1