@MOLECULE glutathione disulfide 72 71 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.9271 0.9036 -2.2268 N.3 1 UNK1111111111 -0.6370 2 C 6.1519 2.1351 -1.9697 C.3 1 UNK1111111111 -0.0129 3 C 7.1079 3.3134 -1.9021 C.2 1 UNK1111111111 0.6081 4 O 8.2101 3.3402 -1.4197 O.2 1 UNK1111111111 -0.5019 5 O 6.5430 4.4112 -2.4524 O.3 1 UNK1111111111 -0.5477 6 C 5.3568 2.1189 -0.6504 C.3 1 UNK1111111111 -0.2979 7 C 4.1672 1.1630 -0.7433 C.3 1 UNK1111111111 -0.3507 8 C 3.5111 1.0693 0.6116 C.2 1 UNK1111111111 0.5948 9 O 3.6703 1.8720 1.5031 O.2 1 UNK1111111111 -0.5070 10 N 2.7367 -0.0698 0.8261 N.am 1 UNK1111111111 -0.6391 11 C 1.9783 -0.1974 2.0660 C.3 1 UNK1111111111 0.0142 12 C 2.4085 -1.4725 2.8257 C.2 1 UNK1111111111 0.5431 13 O 1.6363 -2.0510 3.5613 O.2 1 UNK1111111111 -0.5305 14 C 0.4701 -0.3153 1.8211 C.3 1 UNK1111111111 -0.3777 15 S -0.2715 1.1120 0.9661 S.3 1 UNK1111111111 -0.0002 16 N 3.7098 -1.8884 2.6664 N.am 2 GLY2222222222 -0.5546 17 CA 4.1370 -3.1652 3.2230 C.3 2 GLY2222222222 -0.1393 18 C 4.5172 -4.1127 2.1068 C.2 2 GLY2222222222 0.6137 19 O 4.4838 -3.9187 0.9217 O.2 2 GLY2222222222 -0.5014 20 OXT 4.9573 -5.2793 2.6336 O.3 2 GLY2222222222 -0.5544 21 N -3.6968 -1.9042 -2.6706 N.am 2 GLY2222222222 -0.5542 22 CA -4.1101 -3.1905 -3.2156 C.3 2 GLY2222222222 -0.1398 23 C -4.5096 -4.1253 -2.0962 C.2 2 GLY2222222222 0.6138 24 O -4.4891 -3.9267 -0.9118 O.2 2 GLY2222222222 -0.5022 25 OXT -4.9573 -5.2918 -2.6191 O.3 2 GLY2222222222 -0.5552 26 C -2.3924 -1.4878 -2.8199 C.2 1 UNK1111111111 0.5418 27 O -1.6133 -2.0676 -3.5478 O.2 1 UNK1111111111 -0.5289 28 C -1.9736 -0.2050 -2.0661 C.3 1 UNK1111111111 0.0146 29 N -2.7367 -0.0772 -0.8289 N.am 1 UNK1111111111 -0.6397 30 C -0.4671 -0.3121 -1.8177 C.3 1 UNK1111111111 -0.3784 31 S 0.2648 1.1174 -0.9588 S.3 1 UNK1111111111 0.0006 32 C -6.1537 2.1404 1.9624 C.3 1 UNK1111111111 -0.0118 33 C -7.1058 3.3214 1.8853 C.2 1 UNK1111111111 0.6122 34 O -8.1879 3.3615 1.3617 O.2 1 UNK1111111111 -0.5012 35 O -6.5629 4.4058 2.4829 O.3 1 UNK1111111111 -0.5481 36 N -6.9435 0.9277 2.2501 N.3 1 UNK1111111111 -0.6376 37 C -5.3756 2.0985 0.6335 C.3 1 UNK1111111111 -0.3017 38 C -4.1858 1.1457 0.7300 C.3 1 UNK1111111111 -0.3500 39 C -3.5221 1.0563 -0.6221 C.2 1 UNK1111111111 0.5945 40 O -3.6833 1.8562 -1.5160 O.2 1 UNK1111111111 -0.5054 41 H 6.5391 0.1113 -1.7390 H 1 UNK1111111111 0.2571 42 H 7.8993 1.0004 -1.9632 H 1 UNK1111111111 0.2692 43 H 5.4522 2.2653 -2.8453 H 1 UNK1111111111 0.1879 44 H 7.1270 5.2112 -2.4303 H 1 UNK1111111111 0.3591 45 H 6.0152 1.8468 0.2024 H 1 UNK1111111111 0.1665 46 H 4.9902 3.1406 -0.4044 H 1 UNK1111111111 0.1799 47 H 3.4304 1.5379 -1.4896 H 1 UNK1111111111 0.1874 48 H 4.4800 0.1651 -1.1157 H 1 UNK1111111111 0.1680 49 H 2.5049 -0.7071 0.0791 H 1 UNK1111111111 0.3209 50 H 2.2018 0.6876 2.7408 H 1 UNK1111111111 0.2116 51 H 0.2217 -1.2627 1.3057 H 1 UNK1111111111 0.1720 52 H -0.0546 -0.3886 2.8056 H 1 UNK1111111111 0.2051 53 H 4.3139 -1.4600 1.9779 H 2 GLY2222222222 0.3285 54 HA1 5.0082 -3.0093 3.9085 H 2 GLY2222222222 0.1856 55 HA2 3.3258 -3.6205 3.8594 H 2 GLY2222222222 0.2166 56 HXT 5.2344 -5.9478 1.9574 H 2 GLY2222222222 0.3629 57 H -4.2998 -1.4813 -1.9782 H 2 GLY2222222222 0.3281 58 HA1 -4.9706 -3.0430 -3.9168 H 2 GLY2222222222 0.1865 59 HA2 -3.2887 -3.6520 -3.8326 H 2 GLY2222222222 0.2165 60 HXT -5.2501 -5.9535 -1.9400 H 2 GLY2222222222 0.3634 61 H -2.2017 0.6739 -2.7468 H 1 UNK1111111111 0.2116 62 H -2.5055 -0.7114 -0.0801 H 1 UNK1111111111 0.3207 63 H 0.0620 -0.3825 -2.8002 H 1 UNK1111111111 0.2051 64 H -0.2155 -1.2589 -1.3021 H 1 UNK1111111111 0.1722 65 H -5.4439 2.2795 2.8277 H 1 UNK1111111111 0.1872 66 H -7.1468 5.2057 2.4580 H 1 UNK1111111111 0.3586 67 H -7.8881 0.9886 1.8914 H 1 UNK1111111111 0.2690 68 H -6.5061 0.0986 1.8727 H 1 UNK1111111111 0.2581 69 H -5.0133 3.1151 0.3611 H 1 UNK1111111111 0.1801 70 H -6.0443 1.8093 -0.2031 H 1 UNK1111111111 0.1668 71 H -4.4973 0.1472 1.0898 H 1 UNK1111111111 0.1652 72 H -3.4513 1.5206 1.4803 H 1 UNK1111111111 0.1874 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 2 3 1 5 2 6 1 6 2 43 1 7 3 4 2 8 3 5 1 9 5 44 1 10 6 7 1 11 6 45 1 12 6 46 1 13 7 8 1 14 7 47 1 15 7 48 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 49 1 20 11 12 1 21 11 14 1 22 11 50 1 23 12 13 2 24 12 16 am 25 14 15 1 26 14 51 1 27 14 52 1 28 15 31 1 29 16 17 1 30 16 53 1 31 17 18 1 32 17 54 1 33 17 55 1 34 18 19 2 35 18 20 1 36 20 56 1 37 21 22 1 38 21 26 am 39 21 57 1 40 22 23 1 41 22 58 1 42 22 59 1 43 23 24 2 44 23 25 1 45 25 60 1 46 26 27 2 47 26 28 1 48 28 29 1 49 28 30 1 50 28 61 1 51 29 39 am 52 29 62 1 53 30 31 1 54 30 63 1 55 30 64 1 56 32 33 1 57 32 36 1 58 32 37 1 59 32 65 1 60 33 34 2 61 33 35 1 62 35 66 1 63 36 67 1 64 36 68 1 65 37 38 1 66 37 69 1 67 37 70 1 68 38 39 1 69 38 71 1 70 38 72 1 71 39 40 2