@MOLECULE 6-[(2R,3S)-3-carboxy-2-[(R)-hydroxysulfinyl]-2-methyl-3-(3-oxopropylamino)propoxy]-6-oxo-hexanoic acid 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.8054 0.8577 -0.6567 O.3 1 UNL111111111 -0.5746 2 C -7.7475 0.6300 0.1696 C.2 1 UNL111111111 0.6444 3 O -7.9028 0.5924 1.3610 O.2 1 UNL111111111 -0.5079 4 C -6.5025 0.4509 -0.6355 C.3 1 UNL111111111 -0.3435 5 C -5.3064 0.2115 0.2895 C.3 1 UNL111111111 -0.2471 6 C -4.0465 -0.0708 -0.5330 C.3 1 UNL111111111 -0.2552 7 C -2.8526 -0.3040 0.3950 C.3 1 UNL111111111 -0.3469 8 C -1.6086 -0.4999 -0.4058 C.2 1 UNL111111111 0.6863 9 O -1.3329 -0.0264 -1.4865 O.2 1 UNL111111111 -0.5960 10 O -0.7941 -1.3909 0.2227 O.3 1 UNL111111111 -0.4214 11 C 0.5041 -1.6107 -0.3057 C.3 1 UNL111111111 -0.0378 12 C 1.5371 -0.7640 0.4565 C.3 1 UNL111111111 -0.2922 13 C 1.5376 -1.1508 1.9251 C.3 1 UNL111111111 -0.4560 14 S 1.1160 1.0650 0.3796 S.O 1 UNL111111111 1.4162 15 O -0.2870 1.1441 0.8243 O.2 1 UNL111111111 -0.8335 16 O 1.0829 1.1354 -1.2792 O.3 1 UNL111111111 -0.7933 17 CA 2.9075 -0.9797 -0.2346 C.3 1 UNL111111111 -0.0077 18 C 3.2669 -2.4668 -0.1353 C.2 1 UNL111111111 0.6295 19 O 2.9762 -3.0640 -1.3225 O.3 1 UNL111111111 -0.5843 20 OXT 3.7070 -3.0949 0.7846 O.2 1 UNL111111111 -0.4823 21 N 4.0695 -0.3092 0.3432 N.3 1 UNL111111111 -0.5677 22 C 4.5096 0.9049 -0.3703 C.3 1 UNL111111111 -0.0711 23 C 5.7782 1.4268 0.3177 C.3 1 UNL111111111 -0.4136 24 C 6.3597 2.5986 -0.4240 C.2 1 UNL111111111 0.3455 25 O 7.0757 3.3962 0.1274 O.2 1 UNL111111111 -0.4370 26 H -9.6627 0.9808 -0.1817 H 1 UNL111111111 0.3565 27 H -6.6342 -0.3948 -1.3464 H 1 UNL111111111 0.1820 28 H -6.3357 1.3423 -1.2807 H 1 UNL111111111 0.1844 29 H -5.1510 1.0912 0.9472 H 1 UNL111111111 0.1555 30 H -5.5180 -0.6321 0.9781 H 1 UNL111111111 0.1559 31 H -4.1989 -0.9512 -1.1878 H 1 UNL111111111 0.1474 32 H -3.8295 0.7758 -1.2181 H 1 UNL111111111 0.1603 33 H -2.6803 0.5832 1.0587 H 1 UNL111111111 0.2088 34 H -3.0322 -1.1539 1.0852 H 1 UNL111111111 0.1792 35 H 0.6504 -2.6963 -0.1193 H 1 UNL111111111 0.1587 36 H 0.5270 -1.4432 -1.4009 H 1 UNL111111111 0.1571 37 H 1.8422 -2.2009 2.0712 H 1 UNL111111111 0.1746 38 H 2.2153 -0.5544 2.5459 H 1 UNL111111111 0.1449 39 H 0.5270 -1.0713 2.3637 H 1 UNL111111111 0.1799 40 HA 2.8153 -0.7113 -1.3319 H 1 UNL111111111 0.1951 41 H 3.2140 -4.0219 -1.3649 H 1 UNL111111111 0.3597 42 H 4.7325 0.6198 -1.4260 H 1 UNL111111111 0.1479 43 H 5.5822 1.6998 1.3750 H 1 UNL111111111 0.1773 44 H 6.5419 0.6177 0.3803 H 1 UNL111111111 0.1910 45 H 6.1189 2.7038 -1.4895 H 1 UNL111111111 0.1115 46 H 4.0155 -0.1985 1.3500 H 1 UNL111111111 0.2833 47 H 3.7414 1.7071 -0.4115 H 1 UNL111111111 0.1301 48 H 0.2373 0.8325 -1.6909 H 1 UNL111111111 0.4061 @BOND 1 1 26 1 2 2 1 1 3 2 4 1 4 3 2 2 5 4 27 1 6 4 28 1 7 5 4 1 8 5 29 1 9 5 30 1 10 6 5 1 11 6 31 1 12 6 32 1 13 7 6 1 14 7 33 1 15 7 34 1 16 8 7 1 17 8 10 1 18 9 8 2 19 10 11 1 20 11 12 1 21 11 35 1 22 11 36 1 23 12 14 1 24 12 17 1 25 13 12 1 26 13 37 1 27 13 38 1 28 13 39 1 29 14 16 1 30 15 14 2 31 16 48 1 32 17 21 1 33 17 18 1 34 17 40 1 35 18 19 1 36 19 41 1 37 20 18 2 38 21 22 1 39 21 46 1 40 22 23 1 41 22 42 1 42 22 47 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 2 47 24 45 1