@MOLECULE l-gamma-glutamyl-s-(4-phenylbutyl)cysteinylglycine 59 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.5737 -3.1187 -0.0491 O.3 1 UNK1111111111 -0.5558 2 C -6.5876 -4.0209 0.1607 C.2 1 UNK1111111111 0.5748 3 O -6.7732 -5.0232 0.7969 O.2 1 UNK1111111111 -0.5090 4 C -5.2982 -3.5882 -0.5314 C.3 1 UNK1111111111 -0.0053 5 N -4.2714 -4.6339 -0.4452 N.3 1 UNK1111111111 -0.6263 6 C -4.8001 -2.2846 0.1185 C.3 1 UNK1111111111 -0.2569 7 C -3.5994 -1.7351 -0.6540 C.3 1 UNK1111111111 -0.3479 8 C -3.0137 -0.5561 0.0810 C.2 1 UNK1111111111 0.6019 9 O -3.2973 -0.2427 1.2187 O.2 1 UNK1111111111 -0.5402 10 N -2.0874 0.1864 -0.6360 N.am 1 UNK1111111111 -0.6121 11 C -1.4072 1.3092 -0.0042 C.3 1 UNK1111111111 0.0316 12 C -1.9964 2.6034 -0.6131 C.2 1 UNK1111111111 0.5458 13 O -1.8884 2.8712 -1.7901 O.2 1 UNK1111111111 -0.5256 14 N -2.6639 3.4342 0.2615 N.am 2 GLY2222222222 -0.5693 15 CA -3.1053 4.7450 -0.1877 C.3 2 GLY2222222222 -0.1357 16 C -2.1511 5.8069 0.3193 C.2 2 GLY2222222222 0.6130 17 OXT -1.2447 5.6935 1.0977 O.2 2 GLY2222222222 -0.4908 18 O -2.4709 7.0030 -0.2336 O.3 2 GLY2222222222 -0.5630 19 C 0.0889 1.3331 -0.3299 C.3 1 UNK1111111111 -0.3675 20 S 0.8832 -0.1847 0.3330 S.3 1 UNK1111111111 -0.0207 21 C 2.6533 0.2185 0.0248 C.3 1 UNK1111111111 -0.3139 22 C 3.5173 -0.9628 0.4556 C.3 1 UNK1111111111 -0.2654 23 C 4.9934 -0.6506 0.1677 C.3 1 UNK1111111111 -0.2596 24 C 5.8919 -1.8160 0.6108 C.3 1 UNK1111111111 -0.2917 25 C 7.3126 -1.5185 0.2399 C.ar 1 UNK1111111111 0.0200 26 C 7.8131 -1.9275 -0.9981 C.ar 1 UNK1111111111 -0.1815 27 C 9.1271 -1.6304 -1.3518 C.ar 1 UNK1111111111 -0.1342 28 C 9.9467 -0.9266 -0.4710 C.ar 1 UNK1111111111 -0.1660 29 C 9.4491 -0.5202 0.7660 C.ar 1 UNK1111111111 -0.1339 30 C 8.1347 -0.8134 1.1215 C.ar 1 UNK1111111111 -0.1807 31 H -8.4334 -3.3538 0.3824 H 1 UNK1111111111 0.3587 32 H -5.5229 -3.4098 -1.6208 H 1 UNK1111111111 0.1771 33 H -3.9534 -4.7813 0.5025 H 1 UNK1111111111 0.2642 34 H -4.5900 -5.5160 -0.8190 H 1 UNK1111111111 0.2627 35 H -5.6180 -1.5337 0.1455 H 1 UNK1111111111 0.1698 36 H -4.5229 -2.4494 1.1819 H 1 UNK1111111111 0.1711 37 H -2.8228 -2.5309 -0.7612 H 1 UNK1111111111 0.1982 38 H -3.8926 -1.4632 -1.6870 H 1 UNK1111111111 0.1650 39 H -1.8394 -0.0197 -1.5907 H 1 UNK1111111111 0.3246 40 H -1.5752 1.2695 1.1124 H 1 UNK1111111111 0.1946 41 H -2.7181 3.2415 1.2512 H 2 GLY2222222222 0.3276 42 HA1 -3.1538 4.7846 -1.3121 H 2 GLY2222222222 0.2134 43 HA2 -4.1415 4.9567 0.1735 H 2 GLY2222222222 0.1799 44 H -1.8789 7.7451 0.0456 H 2 GLY2222222222 0.3608 45 H 0.2539 1.4035 -1.4239 H 1 UNK1111111111 0.1781 46 H 0.5611 2.2325 0.1109 H 1 UNK1111111111 0.1736 47 H 2.8021 0.4415 -1.0471 H 1 UNK1111111111 0.1539 48 H 2.9302 1.1290 0.5867 H 1 UNK1111111111 0.1567 49 H 3.3865 -1.1797 1.5353 H 1 UNK1111111111 0.1501 50 H 3.2237 -1.8893 -0.0777 H 1 UNK1111111111 0.1483 51 H 5.1410 -0.4547 -0.9117 H 1 UNK1111111111 0.1437 52 H 5.3004 0.2770 0.6875 H 1 UNK1111111111 0.1437 53 H 5.7932 -1.9807 1.7025 H 1 UNK1111111111 0.1512 54 H 5.5503 -2.7608 0.1424 H 1 UNK1111111111 0.1504 55 H 7.1760 -2.4766 -1.6876 H 1 UNK1111111111 0.1515 56 H 9.5142 -1.9489 -2.3176 H 1 UNK1111111111 0.1477 57 H 10.9725 -0.6957 -0.7480 H 1 UNK1111111111 0.1492 58 H 10.0884 0.0274 1.4558 H 1 UNK1111111111 0.1480 59 H 7.7480 -0.4919 2.0859 H 1 UNK1111111111 0.1522 @BOND 1 1 31 1 2 2 1 1 3 3 2 2 4 4 2 1 5 4 32 1 6 5 4 1 7 5 33 1 8 5 34 1 9 6 7 1 10 6 4 1 11 6 35 1 12 6 36 1 13 7 8 1 14 7 37 1 15 7 38 1 16 8 10 am 17 8 9 2 18 10 39 1 19 11 19 1 20 11 10 1 21 11 40 1 22 12 11 1 23 12 14 am 24 13 12 2 25 14 41 1 26 15 14 1 27 15 16 1 28 15 42 1 29 15 43 1 30 16 18 1 31 17 16 2 32 18 44 1 33 19 20 1 34 19 45 1 35 19 46 1 36 20 21 1 37 21 47 1 38 21 48 1 39 22 21 1 40 22 49 1 41 22 50 1 42 23 22 1 43 23 51 1 44 23 52 1 45 24 23 1 46 24 53 1 47 24 54 1 48 25 30 ar 49 25 24 1 50 26 25 ar 51 26 55 1 52 27 28 ar 53 27 26 ar 54 27 56 1 55 28 29 ar 56 28 57 1 57 29 30 ar 58 29 58 1 59 30 59 1