@MOLECULE ellman's reagent 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 S -0.7050 -3.2062 0.7107 S.3 1 UNL111111 0.0419 2 S 0.5994 -3.1723 -0.8098 S.3 1 UNL111111 0.0455 3 O -1.7986 2.5445 -0.2517 O.3 1 UNL111111 -0.5313 4 O 2.0126 2.5881 0.1167 O.3 1 UNL111111 -0.5319 5 O -1.8227 2.3005 1.9813 O.2 1 UNL111111 -0.4382 6 O 1.9544 2.2213 -2.0979 O.2 1 UNL111111 -0.4403 7 O -5.5592 1.0160 -1.0031 O.2 1 UNL111111 -0.3736 8 O 5.4216 0.9188 1.2779 O.2 1 UNL111111 -0.3728 9 O -4.4422 2.3023 0.3197 O.2 1 UNL111111 -0.3678 10 O 4.6155 2.1230 -0.3204 O.2 1 UNL111111 -0.3674 11 N -4.6223 1.2461 -0.2599 N.pl3 1 UNL111111 0.6149 12 N 4.6243 1.1282 0.3818 N.pl3 1 UNL111111 0.6151 13 C -2.4078 0.4569 0.5337 C.ar 1 UNL111111 -0.0692 14 C 2.4403 0.4192 -0.5652 C.ar 1 UNL111111 -0.0763 15 C -1.8500 -1.8798 0.4076 C.ar 1 UNL111111 -0.0960 16 C 1.7688 -1.8877 -0.4295 C.ar 1 UNL111111 -0.1044 17 C -3.6534 0.1722 -0.0319 C.ar 1 UNL111111 -0.0172 18 C 3.6195 0.0966 0.1111 C.ar 1 UNL111111 -0.0091 19 C -1.5049 -0.5771 0.7683 C.ar 1 UNL111111 -0.1060 20 C 1.5143 -0.5822 -0.8499 C.ar 1 UNL111111 -0.0988 21 C -3.0895 -2.1633 -0.1612 C.ar 1 UNL111111 -0.1057 22 C 2.9389 -2.2062 0.2562 C.ar 1 UNL111111 -0.0996 23 C -4.0036 -1.1329 -0.3779 C.ar 1 UNL111111 -0.1105 24 C 3.8767 -1.2099 0.5257 C.ar 1 UNL111111 -0.1168 25 C -2.0080 1.8446 0.8888 C.2 1 UNL111111 0.6344 26 C 2.1346 1.8114 -0.9862 C.2 1 UNL111111 0.6349 27 H -0.5414 -0.3503 1.2392 H 1 UNL111111 0.1862 28 H 0.6049 -0.3277 -1.4077 H 1 UNL111111 0.1889 29 H -3.3620 -3.1842 -0.4465 H 1 UNL111111 0.1779 30 H 3.1391 -3.2287 0.5914 H 1 UNL111111 0.1776 31 H -4.9830 -1.3430 -0.8237 H 1 UNL111111 0.1947 32 H 4.8017 -1.4478 1.0634 H 1 UNL111111 0.1940 33 H -1.6057 3.5062 -0.0927 H 1 UNL111111 0.3631 34 H 1.8939 3.5523 -0.0917 H 1 UNL111111 0.3635 @BOND 1 6 26 2 2 28 20 1 3 7 11 2 4 26 14 1 5 26 4 1 6 20 14 ar 7 20 16 ar 8 31 23 1 9 2 16 1 10 2 1 1 11 14 18 ar 12 29 21 1 13 16 22 ar 14 23 21 ar 15 23 17 ar 16 10 12 2 17 11 17 1 18 11 9 2 19 3 33 1 20 3 25 1 21 21 15 ar 22 34 4 1 23 17 13 ar 24 18 12 1 25 18 24 ar 26 22 24 ar 27 22 30 1 28 12 8 2 29 15 1 1 30 15 19 ar 31 24 32 1 32 13 19 ar 33 13 25 1 34 19 27 1 35 25 5 2