@MOLECULE n-[(3r)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-l-isoleucyl-l-proline 54 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7580 -1.5065 1.3081 O.2 0 UNK0 -0.5114 2 C -5.1915 -0.8957 0.4381 C.2 0 UNK0 0.5345 3 C -3.8238 -1.2391 -0.1437 C.3 0 UNK0 0.1077 4 O -3.5717 -2.6002 0.0557 O.3 0 UNK0 -0.5108 5 C -2.7612 -0.3763 0.5481 C.3 0 UNK0 -0.4094 6 C -1.5691 -0.1969 -0.3711 C.2 0 UNK0 0.6096 7 O -1.6538 -0.1975 -1.5825 O.2 0 UNK0 -0.5431 8 C -6.9655 0.6693 0.3254 C.3 0 UNK0 0.0079 9 C -7.2287 1.9194 -0.4957 C.3 0 UNK0 -0.4636 10 O -5.6804 0.2170 -0.1391 O.3 0 UNK0 -0.4157 11 N -0.3667 0.0155 0.2642 N.am 1 ILE1 -0.5885 12 CA 0.8517 0.2255 -0.5133 C.3 1 ILE1 0.0019 13 C 2.0027 -0.3936 0.2896 C.2 1 ILE1 0.5572 14 O 1.9312 -0.5856 1.4900 O.2 1 ILE1 -0.5485 15 CB 1.1713 1.7284 -0.7856 C.3 1 ILE1 -0.1090 16 CG1 0.7784 2.6737 0.3626 C.3 1 ILE1 -0.2510 17 CG2 0.4534 2.1532 -2.0705 C.3 1 ILE1 -0.4576 18 CD1 1.6887 2.5327 1.5794 C.3 1 ILE1 -0.4597 19 N 3.1435 -0.7708 -0.3804 N.am 2 PRO2 -0.5066 20 CA 4.3548 -1.1185 0.3616 C.3 2 PRO2 0.0458 21 C 4.9878 0.1459 0.9368 C.2 2 PRO2 0.6065 22 O 4.8222 1.2926 0.6242 O.2 2 PRO2 -0.4971 23 CB 5.3045 -1.7364 -0.6840 C.3 2 PRO2 -0.2764 24 CG 4.8341 -1.1838 -2.0429 C.3 2 PRO2 -0.2773 25 CD 3.4017 -0.6454 -1.8234 C.3 2 PRO2 -0.0543 26 OXT 5.8602 -0.1999 1.9165 O.3 2 PRO2 -0.5628 27 H -3.8002 -1.1292 -1.2616 H 0 UNK0 0.2056 28 H -3.8554 -2.8934 0.9547 H 0 UNK0 0.3298 29 H -3.1661 0.6302 0.7929 H 0 UNK0 0.1844 30 H -2.4703 -0.8407 1.5129 H 0 UNK0 0.1818 31 H -6.8954 0.8676 1.4090 H 0 UNK0 0.1327 32 H -7.7030 -0.1325 0.1442 H 0 UNK0 0.1364 33 H -6.4438 2.6727 -0.3439 H 0 UNK0 0.1607 34 H -7.2490 1.6947 -1.5712 H 0 UNK0 0.1637 35 H -8.1894 2.3737 -0.2280 H 0 UNK0 0.1545 36 H -0.2575 0.0215 1.2715 H 1 ILE1 0.3362 37 HA 0.7383 -0.3048 -1.5033 H 1 ILE1 0.1821 38 HB 2.2760 1.8251 -0.9430 H 1 ILE1 0.1478 39 HG11 0.8282 3.7189 -0.0061 H 1 ILE1 0.1383 40 HG12 -0.2772 2.5158 0.6497 H 1 ILE1 0.1393 41 HG21 -0.6342 2.0107 -1.9861 H 1 ILE1 0.1707 42 HG22 0.6337 3.2078 -2.3019 H 1 ILE1 0.1451 43 HG23 0.7797 1.5677 -2.9363 H 1 ILE1 0.1425 44 HD11 1.5196 3.3404 2.2989 H 1 ILE1 0.1413 45 HD12 1.5272 1.5863 2.1099 H 1 ILE1 0.1601 46 HD13 2.7504 2.5631 1.2982 H 1 ILE1 0.1593 47 HA 4.1059 -1.8248 1.2014 H 2 PRO2 0.1977 48 HB1 6.3612 -1.4956 -0.4806 H 2 PRO2 0.1577 49 HB2 5.2332 -2.8392 -0.6592 H 2 PRO2 0.1579 50 HG1 5.5033 -0.3791 -2.3940 H 2 PRO2 0.1499 51 HG2 4.8530 -1.9657 -2.8192 H 2 PRO2 0.1485 52 HD1 2.6513 -1.2433 -2.3853 H 2 PRO2 0.1452 53 HD2 3.3166 0.4127 -2.1539 H 2 PRO2 0.1439 54 HXT 6.2878 0.5722 2.3629 H 2 PRO2 0.3583 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 1 5 3 5 1 6 3 27 1 7 4 28 1 8 5 6 1 9 5 29 1 10 5 30 1 11 6 7 2 12 8 9 1 13 8 10 1 14 8 31 1 15 8 32 1 16 9 33 1 17 9 34 1 18 9 35 1 19 11 12 1 20 11 6 am 21 11 36 1 22 12 13 1 23 12 15 1 24 12 37 1 25 13 14 2 26 13 19 am 27 15 16 1 28 15 17 1 29 15 38 1 30 16 18 1 31 16 39 1 32 16 40 1 33 17 41 1 34 17 42 1 35 17 43 1 36 18 44 1 37 18 45 1 38 18 46 1 39 19 20 1 40 19 25 1 41 20 21 1 42 20 23 1 43 20 47 1 44 21 22 2 45 21 26 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 52 1 53 25 53 1 54 26 54 1