@MOLECULE (1S,2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]-4-(3-pyridylmethylsulfanyl)piperidine-2-carboxylic acid 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.2782 1.3345 -0.3440 N.3 1 UNL111111111 -0.6540 2 C -4.0878 -0.0756 0.0335 C.3 1 UNL111111111 0.0097 3 C -2.5756 -0.4286 -0.0582 C.3 1 UNL111111111 0.1377 4 O -2.4063 -1.7445 0.4209 O.3 1 UNL111111111 -0.5674 5 C -4.8834 -1.0658 -0.8537 C.3 1 UNL111111111 -0.3533 6 C -6.3230 -1.0955 -0.4526 C.ar 1 UNL111111111 0.0203 7 C -7.2742 -0.3614 -1.1637 C.ar 1 UNL111111111 -0.1919 8 C -6.7212 -1.8662 0.6433 C.ar 1 UNL111111111 -0.1845 9 C -8.6135 -0.3983 -0.7803 C.ar 1 UNL111111111 -0.1310 10 C -8.0595 -1.8994 1.0252 C.ar 1 UNL111111111 -0.1303 11 C -9.0078 -1.1650 0.3142 C.ar 1 UNL111111111 -0.1640 12 C -1.7073 0.5563 0.7509 C.3 1 UNL111111111 -0.1828 13 N -0.3357 0.5452 0.1809 N.3 1 UNL111111111 -0.4120 14 C 0.3943 1.7902 0.5252 C.3 1 UNL111111111 -0.0227 15 C 1.8428 1.7709 -0.0209 C.3 1 UNL111111111 -0.2900 16 C 2.5732 0.5433 0.5195 C.3 1 UNL111111111 -0.1295 17 C 1.8179 -0.7058 0.0743 C.3 1 UNL111111111 -0.2971 18 C 0.3921 -0.6605 0.6482 C.3 1 UNL111111111 -0.1166 19 C -0.2999 2.9520 -0.1763 C.2 1 UNL111111111 0.6187 20 O -0.6519 3.0907 -1.3120 O.2 1 UNL111111111 -0.4631 21 N 8.7807 -0.5546 0.4026 N.ar 1 UNL111111111 -0.3630 22 C 7.5230 -0.4075 0.8524 C.ar 1 UNL111111111 0.0400 23 C 6.4199 -1.0291 0.2409 C.ar 1 UNL111111111 -0.0829 24 C 6.6502 -1.8223 -0.8863 C.ar 1 UNL111111111 -0.0911 25 C 7.9512 -1.9737 -1.3583 C.ar 1 UNL111111111 -0.2344 26 C 8.9914 -1.3242 -0.6814 C.ar 1 UNL111111111 0.0466 27 C 5.0550 -0.8429 0.7875 C.3 1 UNL111111111 -0.3307 28 S 4.3075 0.5685 -0.1341 S.3 1 UNL111111111 -0.0354 29 H -3.9217 1.5373 -1.2662 H 1 UNL111111111 0.2595 30 H -4.4252 -0.1818 1.0978 H 1 UNL111111111 0.1462 31 H -2.2219 -0.5050 -1.1131 H 1 UNL111111111 0.1704 32 H -2.6672 -1.8256 1.3582 H 1 UNL111111111 0.3124 33 H -4.7635 -0.8038 -1.9224 H 1 UNL111111111 0.1563 34 H -4.4371 -2.0824 -0.7644 H 1 UNL111111111 0.1810 35 H -6.9749 0.2332 -2.0232 H 1 UNL111111111 0.1504 36 H -5.9848 -2.4459 1.1948 H 1 UNL111111111 0.1518 37 H -9.3536 0.1726 -1.3388 H 1 UNL111111111 0.1503 38 H -8.3665 -2.5019 1.8780 H 1 UNL111111111 0.1492 39 H -10.0532 -1.1923 0.6127 H 1 UNL111111111 0.1513 40 H -2.1448 1.5811 0.6590 H 1 UNL111111111 0.1847 41 H -1.7378 0.3067 1.8308 H 1 UNL111111111 0.1231 42 H 0.4163 1.9770 1.6326 H 1 UNL111111111 0.1510 43 H 1.8131 1.7535 -1.1341 H 1 UNL111111111 0.1812 44 H 2.3516 2.7132 0.2659 H 1 UNL111111111 0.1592 45 H 2.6290 0.5868 1.6311 H 1 UNL111111111 0.1460 46 H 1.7637 -0.7646 -1.0342 H 1 UNL111111111 0.1725 47 H 2.3119 -1.6365 0.4068 H 1 UNL111111111 0.1378 48 H 0.4233 -0.7367 1.7556 H 1 UNL111111111 0.1103 49 H -0.1779 -1.5479 0.2736 H 1 UNL111111111 0.1741 50 H 7.4064 0.2358 1.7327 H 1 UNL111111111 0.1745 51 H 5.8202 -2.3134 -1.3944 H 1 UNL111111111 0.1625 52 H 8.1603 -2.5803 -2.2347 H 1 UNL111111111 0.1660 53 H 10.0342 -1.4121 -1.0065 H 1 UNL111111111 0.1713 54 H 4.4353 -1.7524 0.6637 H 1 UNL111111111 0.1661 55 H 5.0650 -0.6220 1.8723 H 1 UNL111111111 0.1653 56 H -5.2485 1.6046 -0.2985 H 1 UNL111111111 0.2607 57 O -0.4513 3.9615 0.7293 O.3 1 UNL111111111 -0.5863 58 H -0.8834 4.7695 0.3669 H 1 UNL111111111 0.3561 @BOND 1 1 2 1 2 1 29 1 3 1 56 1 4 2 3 1 5 2 5 1 6 2 30 1 7 3 4 1 8 3 12 1 9 3 31 1 10 4 32 1 11 5 6 1 12 5 33 1 13 5 34 1 14 6 7 ar 15 6 8 ar 16 7 9 ar 17 7 35 1 18 8 10 ar 19 8 36 1 20 9 11 ar 21 9 37 1 22 10 11 ar 23 10 38 1 24 11 39 1 25 12 40 1 26 12 41 1 27 12 13 1 28 13 14 1 29 13 18 1 30 14 15 1 31 14 19 1 32 14 42 1 33 15 16 1 34 15 43 1 35 15 44 1 36 16 17 1 37 16 45 1 38 16 28 1 39 17 18 1 40 17 46 1 41 17 47 1 42 18 48 1 43 18 49 1 44 19 20 2 45 19 57 1 46 21 22 ar 47 21 26 ar 48 22 23 ar 49 22 50 1 50 23 24 ar 51 23 27 1 52 24 25 ar 53 24 51 1 54 25 26 ar 55 25 52 1 56 26 53 1 57 27 28 1 58 27 54 1 59 27 55 1 60 57 58 1