@MOLECULE 5-(octyldithio)-2-nitrobenzoic acid 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0105 3.3404 0.4740 S.3 1 UNL1111111111 -0.0010 2 S 0.8152 2.6061 -1.1910 S.3 1 UNL1111111111 0.0108 3 O 1.1763 -2.6599 0.3795 O.3 1 UNL1111111111 -0.5375 4 O 2.5859 -3.1769 -1.2850 O.2 1 UNL1111111111 -0.4438 5 O 4.3110 -2.6750 0.8618 O.2 1 UNL1111111111 -0.3706 6 O 5.9252 -1.2550 0.6893 O.2 1 UNL1111111111 -0.3762 7 N 4.7544 -1.5746 0.5851 N.pl3 1 UNL1111111111 0.6147 8 C -4.4549 0.4259 -0.0494 C.3 1 UNL1111111111 -0.2728 9 C -5.4007 -0.5793 0.6197 C.3 1 UNL1111111111 -0.2737 10 C -3.3056 0.7975 0.8958 C.3 1 UNL1111111111 -0.2727 11 C -6.5447 -0.9596 -0.3285 C.3 1 UNL1111111111 -0.2725 12 C -2.3541 1.7955 0.2168 C.3 1 UNL1111111111 -0.2703 13 C -7.4920 -1.9657 0.3393 C.3 1 UNL1111111111 -0.2509 14 C -1.1985 2.1262 1.1529 C.3 1 UNL1111111111 -0.3334 15 C -8.6343 -2.3466 -0.6019 C.3 1 UNL1111111111 -0.4394 16 C 1.9941 1.3760 -0.6705 C.ar 1 UNL1111111111 -0.0887 17 C 1.6340 0.0300 -0.7514 C.ar 1 UNL1111111111 -0.0958 18 C 2.5510 -0.9441 -0.3639 C.ar 1 UNL1111111111 -0.0747 19 C 3.2563 1.7545 -0.2204 C.ar 1 UNL1111111111 -0.1087 20 C 3.8073 -0.5635 0.1154 C.ar 1 UNL1111111111 -0.0257 21 C 4.1726 0.7812 0.1771 C.ar 1 UNL1111111111 -0.1103 22 C 2.1702 -2.3740 -0.4976 C.2 1 UNL1111111111 0.6365 23 H -4.0530 -0.0008 -0.9877 H 1 UNL1111111111 0.1388 24 H -5.0146 1.3334 -0.3439 H 1 UNL1111111111 0.1381 25 H -4.8414 -1.4849 0.9202 H 1 UNL1111111111 0.1376 26 H -5.8101 -0.1512 1.5538 H 1 UNL1111111111 0.1375 27 H -2.7530 -0.1139 1.1936 H 1 UNL1111111111 0.1413 28 H -3.7093 1.2289 1.8306 H 1 UNL1111111111 0.1389 29 H -7.1063 -0.0554 -0.6285 H 1 UNL1111111111 0.1371 30 H -6.1384 -1.3878 -1.2634 H 1 UNL1111111111 0.1369 31 H -1.9921 1.3610 -0.7364 H 1 UNL1111111111 0.1503 32 H -2.9136 2.7101 -0.0651 H 1 UNL1111111111 0.1506 33 H -6.9313 -2.8714 0.6390 H 1 UNL1111111111 0.1341 34 H -7.8993 -1.5385 1.2750 H 1 UNL1111111111 0.1340 35 H -0.6664 1.2047 1.4590 H 1 UNL1111111111 0.1640 36 H -1.5749 2.5866 2.0910 H 1 UNL1111111111 0.1720 37 H -9.2284 -1.4707 -0.8860 H 1 UNL1111111111 0.1426 38 H -9.3135 -3.0663 -0.1315 H 1 UNL1111111111 0.1414 39 H -8.2586 -2.8033 -1.5244 H 1 UNL1111111111 0.1428 40 H 0.6443 -0.2746 -1.1095 H 1 UNL1111111111 0.1858 41 H 3.5442 2.8091 -0.1672 H 1 UNL1111111111 0.1789 42 H 5.1675 1.0675 0.5364 H 1 UNL1111111111 0.1931 43 H 0.9161 -3.6184 0.3746 H 1 UNL1111111111 0.3606 @BOND 1 1 2 1 2 1 14 1 3 2 16 1 4 3 22 1 5 3 43 1 6 4 22 2 7 5 7 2 8 6 7 2 9 7 20 1 10 8 9 1 11 8 10 1 12 8 23 1 13 8 24 1 14 9 11 1 15 9 25 1 16 9 26 1 17 10 12 1 18 10 27 1 19 10 28 1 20 11 13 1 21 11 29 1 22 11 30 1 23 12 14 1 24 12 31 1 25 12 32 1 26 13 15 1 27 13 33 1 28 13 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 15 39 1 34 16 17 ar 35 16 19 ar 36 17 18 ar 37 17 40 1 38 18 20 ar 39 18 22 1 40 19 21 ar 41 19 41 1 42 20 21 ar 43 21 42 1