@MOLECULE n-{(2s,3r)-3-amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]butanoyl}-l-leucine 52 52 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.9756 1.2703 0.0340 S.O2 1 UNL1111111111 2.2308 2 O 0.7130 -2.7110 -1.9101 O.3 1 UNL1111111111 -0.4974 3 O 3.1616 -1.6520 -1.7825 O.2 1 UNL1111111111 -0.4900 4 O 3.5873 0.4379 2.2377 O.3 1 UNL1111111111 -0.5745 5 OXT 5.6276 1.0194 1.5648 O.2 1 UNL1111111111 -0.4894 6 O -5.7348 0.9932 -1.1668 O.2 1 UNL1111111111 -0.9062 7 O -5.6291 1.4125 1.3181 O.2 1 UNL1111111111 -0.9103 8 N 2.6785 -0.2515 -0.0811 N.am 1 UNL1111111111 -0.6170 9 N 1.6375 -3.5214 0.7094 N.3 1 UNL1111111111 -0.6556 10 CB 4.0903 1.6149 -0.9882 C.3 1 UNL1111111111 -0.3176 11 C 0.6522 -2.4326 0.5099 C.3 1 UNL1111111111 0.0163 12 CA 4.0120 0.3389 -0.1227 C.3 1 UNL1111111111 0.0318 13 CG 2.9536 2.6304 -0.7765 C.3 1 UNL1111111111 -0.0488 14 C 0.9150 -1.7922 -0.8817 C.3 1 UNL1111111111 0.0445 15 C -0.7646 -3.0401 0.5734 C.3 1 UNL1111111111 -0.3232 16 C 2.3451 -1.2442 -0.9888 C.2 0 ACE0 0.5271 17 C -1.8037 -1.9735 0.4329 C.ar 1 UNL1 0.0520 18 CD1 3.0607 3.7197 -1.8530 C.3 1 UNL1 -0.4588 19 CD2 3.0107 3.2714 0.6127 C.3 1 UNL1 -0.4687 20 C 4.5237 0.6466 1.2741 C.2 1 UNL1 0.6090 21 C -2.2535 -1.2947 1.5676 C.ar 1 UNL1 -0.2137 22 C -2.3276 -1.6550 -0.8219 C.ar 1 UNL1 -0.1993 23 C -3.7395 0.0165 0.1949 C.ar 1 UNL1 -0.4091 24 C -3.2292 -0.3073 1.4477 C.ar 1 UNL1 -0.0638 25 C -3.2980 -0.6632 -0.9387 C.ar 1 UNL1 -0.0654 26 C -4.0382 2.7613 -0.2578 C.3 1 UNL1 -0.7559 27 HB1 5.0711 2.1069 -0.8232 H 1 UNL1 0.1665 28 HB2 4.0928 1.2984 -2.0546 H 1 UNL1 0.1675 29 H 0.7380 -1.6368 1.2959 H 1 UNL1 0.1198 30 HA 4.7285 -0.4255 -0.5709 H 1 UNL1 0.2029 31 HG 1.9721 2.1123 -0.8986 H 1 UNL1 0.1287 32 H 0.1707 -0.9898 -1.1017 H 1 UNL1 0.1625 33 H -0.8634 -3.8030 -0.2347 H 1 UNL1 0.1882 34 H -0.8982 -3.6048 1.5171 H 1 UNL1 0.1569 35 H 2.0082 0.1810 0.5335 H 1 UNL1 0.3216 36 HD11 2.2552 4.4556 -1.7579 H 1 UNL1 0.1438 37 HD12 2.9969 3.2974 -2.8620 H 1 UNL1 0.1469 38 HD13 4.0083 4.2655 -1.7805 H 1 UNL1 0.1508 39 HD21 2.7770 2.5533 1.4053 H 1 UNL1 0.1455 40 HD22 2.2898 4.0920 0.7012 H 1 UNL1 0.1457 41 HD23 4.0019 3.6908 0.8234 H 1 UNL1 0.1548 42 H 2.5733 -3.1512 0.7804 H 1 UNL1 0.2612 43 H 1.4352 -4.0795 1.5215 H 1 UNL1 0.2606 44 H -1.8555 -1.5446 2.5480 H 1 UNL1 0.1530 45 H -1.9804 -2.1914 -1.7077 H 1 UNL1 0.1749 46 H 1.3211 -3.4881 -1.7846 H 1 UNL1 0.3475 47 H -3.5963 0.1954 2.3496 H 1 UNL1 0.1695 48 H -3.7179 -0.4424 -1.9273 H 1 UNL1 0.1716 49 H 3.9194 0.6318 3.1506 H 1 UNL1 0.3611 50 H -4.7089 3.6226 -0.3882 H 1 UNL1 0.1925 51 H -3.3769 3.0058 0.5797 H 1 UNL1 0.1790 52 H -3.4306 2.6994 -1.1666 H 1 UNL1 0.1802 @BOND 1 1 6 2 2 1 7 2 3 1 23 1 4 1 26 1 5 2 14 1 6 2 46 1 7 3 16 2 8 4 20 1 9 4 49 1 10 5 20 2 11 8 12 1 12 8 16 am 13 8 35 1 14 9 11 1 15 9 42 1 16 9 43 1 17 10 12 1 18 10 13 1 19 10 27 1 20 10 28 1 21 11 14 1 22 11 15 1 23 11 29 1 24 12 20 1 25 12 30 1 26 13 18 1 27 13 19 1 28 13 31 1 29 14 16 1 30 14 32 1 31 15 17 1 32 15 33 1 33 15 34 1 34 17 21 ar 35 17 22 ar 36 18 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 19 41 1 42 21 24 ar 43 21 44 1 44 22 25 ar 45 22 45 1 46 23 24 ar 47 23 25 ar 48 24 47 1 49 25 48 1 50 26 50 1 51 26 51 1 52 26 52 1