@MOLECULE (2r,5s)-2-[(r)-{[amino(phenyl)acetyl]amino}(carboxy)methyl]-5-methyl-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5007 -2.7432 0.9653 O.2 1 UNL1111 -0.6220 2 C 1.4868 -1.7323 0.2589 C.2 1 UNL1111 0.5409 3 CA 2.8599 -1.3864 -0.3970 C.3 1 UNL1111 -0.1033 4 C 3.2877 0.0204 -0.1686 C.ar 1 UNL1111 -0.1146 5 C 3.2928 0.8931 -1.2594 C.ar 1 UNL1111 -0.1019 6 C 3.6323 2.2312 -1.0770 C.ar 1 UNL1111 -0.1243 7 C 3.9716 2.6971 0.1920 C.ar 1 UNL1111 -0.1034 8 C 3.9579 1.8261 1.2830 C.ar 1 UNL1111 -0.1330 9 C 3.6059 0.4906 1.1076 C.ar 1 UNL1111 -0.1472 10 N 3.8461 -2.3916 0.2192 N.4 1 UNL1111 -0.2563 11 N 0.4268 -1.0032 -0.0715 N.am 1 UNL1111 -0.4592 12 CA -0.9350 -1.4898 0.2161 C.3 1 UNL1111 -0.0414 13 C -0.9988 -2.9550 -0.1712 C.2 1 UNL1111 0.6247 14 OXT -0.4440 -3.4865 -1.1004 O.2 1 UNL1111 -0.5380 15 O -1.8016 -3.6451 0.6639 O.3 1 UNL1111 -0.5184 16 C -1.9215 -0.6676 -0.7437 C.3 1 UNL1111 0.0949 17 N -1.3923 0.6337 -0.8666 N.2 1 UNL1111 -0.5920 18 S -3.6400 -0.8583 -0.0358 S.3 1 UNL1111 -0.1691 19 C -4.2738 0.8357 -0.3361 C.3 1 UNL1111 -0.2866 20 C -3.3285 1.9101 0.2052 C.3 1 UNL1111 -0.0641 21 C -3.3416 1.9714 1.7415 C.3 1 UNL1111 -0.4477 22 CA -1.9229 1.7228 -0.3016 C.2 1 UNL1111 -0.1279 23 C -1.0789 2.8751 -0.1978 C.2 1 UNL1111 0.6465 24 O 0.2562 2.6346 -0.4877 O.3 1 UNL1111 -0.5938 25 OXT -1.3645 4.0108 0.1391 O.2 1 UNL1111 -0.6196 26 HA 2.7657 -1.6248 -1.4941 H 1 UNL1111 0.1979 27 H 2.9998 0.5471 -2.2528 H 1 UNL1111 0.1651 28 H 3.6110 2.9164 -1.9263 H 1 UNL1111 0.1683 29 H 4.2246 3.7469 0.3378 H 1 UNL1111 0.1621 30 H 4.1989 2.1982 2.2780 H 1 UNL1111 0.1609 31 H 3.5476 -0.1644 1.9753 H 1 UNL1111 0.1486 32 H1 4.0729 -3.1389 -0.4461 H 1 UNL1111 0.2879 33 H2 4.7063 -1.9279 0.5277 H 1 UNL1111 0.2862 34 H3 3.3501 -2.8491 1.0503 H 1 UNL1111 0.3435 35 H 0.4463 -0.0429 -0.5188 H 1 UNL1111 0.4084 36 HA -1.1846 -1.3278 1.2963 H 1 UNL1111 0.2018 37 H -1.8979 -4.5999 0.4216 H 1 UNL1111 0.3510 38 H -1.9175 -1.1507 -1.7509 H 1 UNL1111 0.1550 39 H -4.4071 0.9714 -1.4243 H 1 UNL1111 0.1564 40 H -5.2684 0.9004 0.1382 H 1 UNL1111 0.1535 41 H -3.6980 2.9054 -0.1741 H 1 UNL1111 0.1534 42 H -2.7705 1.1492 2.1816 H 1 UNL1111 0.1475 43 H -2.8788 2.9097 2.0791 H 1 UNL1111 0.1550 44 H -4.3579 1.9291 2.1419 H 1 UNL1111 0.1338 45 H 0.7888 3.4469 -0.3662 H 1 UNL1111 0.3205 @BOND 1 2 1 2 2 3 2 1 3 3 10 1 4 3 26 1 5 4 3 1 6 5 4 ar 7 5 27 1 8 6 5 ar 9 6 28 1 10 7 6 ar 11 7 8 ar 12 7 29 1 13 8 9 ar 14 8 30 1 15 9 4 ar 16 9 31 1 17 10 32 1 18 10 33 1 19 10 34 1 20 11 12 1 21 11 2 am 22 11 35 1 23 12 36 1 24 13 15 1 25 13 12 1 26 14 13 2 27 15 37 1 28 16 12 1 29 16 38 1 30 17 16 1 31 18 16 1 32 19 18 1 33 19 39 1 34 19 40 1 35 20 19 1 36 20 22 1 37 20 41 1 38 21 20 1 39 21 42 1 40 21 43 1 41 21 44 1 42 22 17 2 43 23 22 1 44 23 24 1 45 24 45 1 46 25 23 2