@MOLECULE n-[(2s)-2-amino-3-phenylpropyl]-d-methionyl-l-alanyl-l-isoleucine 70 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2767 -0.3258 1.5271 O.2 1 MET1111111111 -0.5431 2 C -0.1174 -0.2208 0.3279 C.2 1 MET1111111111 0.5768 3 N -2.4610 0.1372 -0.0405 N.3 1 MET1111111111 -0.5498 4 SD -1.5594 -4.5537 -0.3698 S.3 1 MET1111111111 -0.0211 5 CE -1.2675 -5.4232 1.2038 C.3 1 MET1111111111 -0.4891 6 CA -1.2585 -0.4070 -0.6848 C.3 1 MET1111111111 -0.0273 7 CB -1.3034 -1.9078 -1.0722 C.3 1 MET1111111111 -0.3120 8 CG -1.3767 -2.8025 0.1571 C.3 1 MET1111111111 -0.3254 9 C -3.6572 0.1032 -0.9034 C.3 0 UNK0 -0.1749 10 N -4.2642 2.3290 0.1405 N.3 0 UNK0 -0.6333 11 C -4.7588 0.9885 -0.2309 C.3 0 UNK0 0.0677 12 C -5.9455 1.1054 -1.2169 C.3 0 UNK0 -0.3183 13 C -7.2293 1.3601 -0.4886 C.ar 0 UNK0 0.0205 14 C -9.6213 1.8397 0.8639 C.ar 0 UNK0 -0.1649 15 C -7.4913 2.6257 0.0413 C.ar 0 UNK0 -0.1472 16 C -8.1674 0.3366 -0.3422 C.ar 0 UNK0 -0.1812 17 C -8.6861 2.8638 0.7138 C.ar 0 UNK0 -0.1450 18 C -9.3613 0.5777 0.3346 C.ar 0 UNK0 -0.1451 19 N 1.1270 0.0106 -0.2086 N.am 2 ALA2 -0.6032 20 CA 2.2884 0.0732 0.6857 C.3 2 ALA2 0.0492 21 C 3.4824 0.5530 -0.1511 C.2 2 ALA2 0.5517 22 O 3.4005 0.7887 -1.3398 O.2 2 ALA2 -0.5321 23 CB 2.6071 -1.3084 1.2692 C.3 2 ALA2 -0.4730 24 N 4.6764 0.7154 0.5256 N.am 3 ILE3 -0.5889 25 CA 5.8976 0.9348 -0.2431 C.3 3 ILE3 -0.0010 26 C 6.5379 -0.4218 -0.5239 C.2 3 ILE3 0.6087 27 OXT 6.4618 -1.4346 0.1182 O.2 3 ILE3 -0.5055 28 CB 6.8784 1.8531 0.5328 C.3 3 ILE3 -0.0966 29 CG1 7.9835 2.3070 -0.4370 C.3 3 ILE3 -0.2674 30 CG2 7.4540 1.1530 1.7638 C.3 3 ILE3 -0.4564 31 CD1 8.8119 3.4535 0.1369 C.3 3 ILE3 -0.4338 32 O 7.2476 -0.3637 -1.6757 O.3 3 ILE3 -0.5551 33 H -2.6267 -0.2955 0.8703 H 1 MET1 0.2829 34 HE1 -1.9809 -5.1221 1.9771 H 1 MET1 0.1628 35 HE2 -1.3925 -6.4990 1.0285 H 1 MET1 0.1713 36 HE3 -0.2530 -5.2573 1.5802 H 1 MET1 0.1627 37 HA -1.0693 0.2012 -1.6095 H 1 MET1 0.1584 38 HB1 -2.1706 -2.0771 -1.7429 H 1 MET1 0.1595 39 HB2 -0.4079 -2.1495 -1.6827 H 1 MET1 0.1618 40 HG1 -2.2229 -2.5215 0.8073 H 1 MET1 0.1578 41 HG2 -0.4665 -2.6988 0.7801 H 1 MET1 0.1685 42 H -3.3975 0.5240 -1.8964 H 0 UNK0 0.1410 43 H -4.0494 -0.9203 -1.0710 H 0 UNK0 0.1245 44 H -3.4341 2.2426 0.7178 H 0 UNK0 0.2697 45 H -4.0149 2.8744 -0.6694 H 0 UNK0 0.2402 46 H -5.1009 0.4956 0.7161 H 0 UNK0 0.1515 47 H -5.7554 1.9229 -1.9431 H 0 UNK0 0.1555 48 H -6.0236 0.1852 -1.8291 H 0 UNK0 0.1469 49 H -10.5500 2.0261 1.3968 H 0 UNK0 0.1454 50 H -6.7438 3.4149 -0.0536 H 0 UNK0 0.1691 51 H -7.9686 -0.6504 -0.7520 H 0 UNK0 0.1476 52 H -8.8876 3.8485 1.1292 H 0 UNK0 0.1465 53 H -10.0896 -0.2217 0.4506 H 0 UNK0 0.1442 54 H 1.3077 0.1099 -1.2000 H 2 ALA2 0.3390 55 HA 2.0684 0.8021 1.5160 H 2 ALA2 0.1787 56 HB1 2.8472 -2.0401 0.4870 H 2 ALA2 0.1656 57 HB2 3.4490 -1.2857 1.9710 H 2 ALA2 0.1531 58 HB3 1.7397 -1.6970 1.8269 H 2 ALA2 0.1829 59 H 4.7913 0.4210 1.4855 H 3 ILE3 0.3223 60 HA 5.6285 1.4217 -1.2323 H 3 ILE3 0.2088 61 HB 6.2997 2.7527 0.8648 H 3 ILE3 0.1578 62 HG11 8.6389 1.4510 -0.6946 H 3 ILE3 0.1515 63 HG12 7.5314 2.6286 -1.3971 H 3 ILE3 0.1459 64 HG21 8.1139 1.8240 2.3276 H 3 ILE3 0.1544 65 HG22 6.6721 0.8227 2.4560 H 3 ILE3 0.1433 66 HG23 8.0505 0.2705 1.4989 H 3 ILE3 0.1571 67 HD11 8.1974 4.3413 0.3240 H 3 ILE3 0.1429 68 HD12 9.2915 3.1773 1.0819 H 3 ILE3 0.1434 69 HD13 9.6088 3.7469 -0.5587 H 3 ILE3 0.1446 70 H 7.6573 -1.2241 -1.9399 H 3 ILE3 0.3570 @BOND 1 1 2 2 2 2 19 am 3 2 6 1 4 3 6 1 5 3 9 1 6 3 33 1 7 4 5 1 8 4 8 1 9 5 34 1 10 5 35 1 11 5 36 1 12 6 7 1 13 6 37 1 14 7 8 1 15 7 38 1 16 7 39 1 17 8 40 1 18 8 41 1 19 9 11 1 20 9 42 1 21 9 43 1 22 10 11 1 23 10 44 1 24 10 45 1 25 11 12 1 26 11 46 1 27 12 13 1 28 12 47 1 29 12 48 1 30 13 15 ar 31 13 16 ar 32 14 17 ar 33 14 18 ar 34 14 49 1 35 15 17 ar 36 15 50 1 37 16 18 ar 38 16 51 1 39 17 52 1 40 18 53 1 41 19 20 1 42 19 54 1 43 20 23 1 44 20 55 1 45 21 24 am 46 21 20 1 47 22 21 2 48 23 56 1 49 23 57 1 50 23 58 1 51 24 25 1 52 24 59 1 53 25 28 1 54 25 60 1 55 26 25 1 56 26 32 1 57 27 26 2 58 28 29 1 59 28 30 1 60 28 61 1 61 29 62 1 62 29 63 1 63 30 64 1 64 30 65 1 65 30 66 1 66 31 29 1 67 31 67 1 68 31 68 1 69 31 69 1 70 32 70 1