@MOLECULE mercury bis(gamma-glutamyl-3-sulfidoalanylglycine) 73 72 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3023 -3.3689 -3.8115 N.3 1 UNK1111 -0.6314 2 C 0.4060 -3.5832 -2.3644 C.3 1 UNK1111 -0.0077 3 C 0.5750 -5.0647 -2.0424 C.2 1 UNK1111 0.5825 4 O 0.1555 -6.0050 -2.6640 O.2 1 UNK1111 -0.5214 5 O 1.3200 -5.2379 -0.9255 O.3 1 UNK1111 -0.5579 6 C -0.8734 -3.0863 -1.6632 C.3 1 UNK1111 -0.2485 7 C -0.9408 -1.5584 -1.7442 C.3 1 UNK1111 -0.3536 8 C -1.8785 -1.0224 -0.7005 C.2 1 UNK1111 0.6066 9 O -2.0321 -1.5116 0.4018 O.2 1 UNK1111 -0.5646 10 N -2.5335 0.1665 -1.0133 N.am 1 UNK1111 -0.6123 11 C -3.5214 0.6947 -0.0758 C.3 1 UNK1111 0.0124 12 C -4.9147 0.4417 -0.6910 C.2 1 UNK1111 0.5321 13 O -5.1346 0.6173 -1.8705 O.2 1 UNK1111 -0.5249 14 C -3.3825 2.2103 0.1023 C.3 1 UNK1111 -0.3416 15 S -2.0067 2.6636 1.2203 S.3 1 UNK1111 -0.0990 16 N -5.8846 -0.0302 0.1669 N.am 2 GLY2222 -0.5707 17 CA -7.2518 -0.1902 -0.3087 C.3 2 GLY2222 -0.1395 18 C -8.1395 0.8612 0.3211 C.2 2 GLY2222 0.6133 19 O -7.8691 1.6364 1.1974 O.2 2 GLY2222 -0.4951 20 OXT -9.3716 0.8114 -0.2382 O.3 2 GLY2222 -0.5559 21 N 5.8883 -0.0426 -0.1596 N.am 2 GLY2222 -0.5706 22 CA 7.2535 -0.2020 0.3218 C.3 2 GLY2222 -0.1396 23 C 8.1429 0.8535 -0.2985 C.2 2 GLY2222 0.6134 24 O 7.8757 1.6349 -1.1702 O.2 2 GLY2222 -0.4949 25 OXT 9.3733 0.7989 0.2641 O.3 2 GLY2222 -0.5562 26 C 4.9158 0.4295 0.6955 C.2 1 UNK1111 0.5321 27 O 5.1328 0.6054 1.8755 O.2 1 UNK1111 -0.5249 28 C 3.5243 0.6829 0.0770 C.3 1 UNK1111 0.0122 29 N 2.5335 0.1586 1.0135 N.am 1 UNK1111 -0.6122 30 C 3.3882 2.1981 -0.1051 C.3 1 UNK1111 -0.3416 31 S 2.0159 2.6510 -1.2272 S.3 1 UNK1111 -0.0988 32 C -0.4173 -3.5831 2.3605 C.3 1 UNK1111 -0.0077 33 C -0.5933 -5.0635 2.0377 C.2 1 UNK1111 0.5825 34 O -0.1798 -6.0065 2.6592 O.2 1 UNK1111 -0.5213 35 O -1.3380 -5.2320 0.9198 O.3 1 UNK1111 -0.5581 36 N -0.3107 -3.3695 3.8074 N.3 1 UNK1111 -0.6314 37 C 0.8630 -3.0902 1.6584 C.3 1 UNK1111 -0.2484 38 C 0.9368 -1.5627 1.7425 C.3 1 UNK1111 -0.3537 39 C 1.8769 -1.0291 0.7001 C.2 1 UNK1111 0.6065 40 O 2.0320 -1.5197 -0.4014 O.2 1 UNK1111 -0.5647 41 HG 0.0038 2.5894 -0.0045 Hg 1 UNK1111 0.1927 42 H 1.1670 -3.5550 -4.2928 H 1 UNK1111 0.2571 43 H -0.4359 -3.9168 -4.2302 H 1 UNK1111 0.2651 44 H 1.2994 -3.0090 -1.9724 H 1 UNK1111 0.2081 45 H 1.4688 -6.1852 -0.6806 H 1 UNK1111 0.3562 46 H -1.7749 -3.5377 -2.1201 H 1 UNK1111 0.1540 47 H -0.8783 -3.4177 -0.5989 H 1 UNK1111 0.1834 48 H 0.0755 -1.1230 -1.5685 H 1 UNK1111 0.2037 49 H -1.2043 -1.2473 -2.7756 H 1 UNK1111 0.1785 50 H -2.5948 0.5067 -1.9655 H 1 UNK1111 0.3255 51 H -3.4143 0.1621 0.9161 H 1 UNK1111 0.2032 52 H -3.3214 2.7254 -0.8748 H 1 UNK1111 0.1747 53 H -4.2924 2.6258 0.5912 H 1 UNK1111 0.1841 54 H -5.7394 -0.0886 1.1648 H 2 GLY2222 0.3255 55 HA1 -7.2969 -0.1102 -1.4313 H 2 GLY2222 0.2167 56 HA2 -7.6328 -1.2119 -0.0591 H 2 GLY2222 0.1829 57 HXT -10.0065 1.4772 0.1291 H 2 GLY2222 0.3623 58 H 5.7467 -0.1012 -1.1579 H 2 GLY2222 0.3254 59 HA1 7.2929 -0.1266 1.4450 H 2 GLY2222 0.2168 60 HA2 7.6374 -1.2219 0.0699 H 2 GLY2222 0.1829 61 HXT 10.0093 1.4682 -0.0949 H 2 GLY2222 0.3623 62 H 3.4187 0.1479 -0.9137 H 1 UNK1111 0.2033 63 H 2.5930 0.5000 1.9653 H 1 UNK1111 0.3256 64 H 3.3257 2.7154 0.8707 H 1 UNK1111 0.1747 65 H 4.3001 2.6104 -0.5929 H 1 UNK1111 0.1841 66 H -1.3090 -3.0052 1.9700 H 1 UNK1111 0.2082 67 H -1.4922 -6.1782 0.6744 H 1 UNK1111 0.3562 68 H -1.1748 -3.5541 4.2903 H 1 UNK1111 0.2572 69 H 0.4274 -3.9187 4.2247 H 1 UNK1111 0.2651 70 H 1.7634 -3.5461 2.1131 H 1 UNK1111 0.1540 71 H 0.8652 -3.4191 0.5934 H 1 UNK1111 0.1833 72 H -0.0775 -1.1225 1.5679 H 1 UNK1111 0.2037 73 H 1.2021 -1.2545 2.7743 H 1 UNK1111 0.1785 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 2 3 1 5 2 6 1 6 2 44 1 7 3 4 2 8 3 5 1 9 5 45 1 10 6 7 1 11 6 46 1 12 6 47 1 13 7 8 1 14 7 48 1 15 7 49 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 50 1 20 11 12 1 21 11 14 1 22 11 51 1 23 12 13 2 24 12 16 am 25 14 15 1 26 14 52 1 27 14 53 1 28 16 17 1 29 16 54 1 30 17 18 1 31 17 55 1 32 17 56 1 33 18 19 2 34 18 20 1 35 20 57 1 36 21 22 1 37 21 26 am 38 21 58 1 39 22 23 1 40 22 59 1 41 22 60 1 42 23 24 2 43 23 25 1 44 25 61 1 45 26 27 2 46 26 28 1 47 28 29 1 48 28 30 1 49 28 62 1 50 29 39 am 51 29 63 1 52 30 31 1 53 30 64 1 54 30 65 1 55 31 41 1 56 32 33 1 57 32 36 1 58 32 37 1 59 32 66 1 60 33 34 2 61 33 35 1 62 35 67 1 63 36 68 1 64 36 69 1 65 37 38 1 66 37 70 1 67 37 71 1 68 38 39 1 69 38 72 1 70 38 73 1 71 39 40 2 72 41 15 1