@MOLECULE ceftiofur 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1468 -2.3026 -0.3862 S.3 1 UNL1111111111 0.0037 2 S 4.8028 0.8589 -0.6852 S.3 1 UNL1111111111 -0.0095 3 S -6.2829 2.6361 1.0660 S.2 1 UNL1111111111 0.1499 4 O -0.8898 1.7753 0.2273 O.2 1 UNL1111111111 -0.4053 5 O 1.9365 2.4236 -2.8051 O.3 1 UNL1111111111 -0.5566 6 OXT 1.5911 2.8687 -0.6458 O.2 1 UNL1111111111 -0.4329 7 O -3.2080 -2.0689 1.5848 O.2 1 UNL1111111111 -0.4596 8 O -5.5062 -3.2095 -0.1373 O.2 1 UNL1111111111 -0.1128 9 O 5.4679 -1.6992 -0.5964 O.2 1 UNL1111111111 -0.4376 10 O 6.5225 0.8191 1.6684 O.2 1 UNL1111111111 -0.1209 11 N 0.2150 0.1750 -1.1317 N.am 1 UNL1111111111 -0.4965 12 N -2.6305 -0.9514 -0.3194 N.am 1 UNL1111111111 -0.5545 13 N -5.9317 -1.9149 -0.0096 N.2 1 UNL1111111111 -0.1518 14 N -4.2208 1.1947 0.3439 N.ar 1 UNL1111111111 -0.5454 15 N -3.6340 3.4619 0.4952 N.pl3 1 UNL1111111111 -0.5583 16 C -0.2115 -1.2446 -1.0023 C.3 1 UNL1111111111 -0.0175 17 CA -1.2617 -0.7930 0.0856 C.3 1 UNL1111111111 0.0185 18 C -0.6899 0.6663 -0.1336 C.2 1 UNL1111111111 0.5586 19 CA 1.5092 0.5733 -1.4520 C.2 1 UNL1111111111 0.0753 20 C 2.5363 -0.2735 -1.6968 C.2 1 UNL1111111111 -0.0376 21 C 2.4204 -1.7530 -1.5819 C.3 1 UNL1111111111 -0.3381 22 C 3.8694 0.2218 -2.1304 C.3 1 UNL1111111111 -0.3257 23 C 1.6619 2.0569 -1.5233 C.2 1 UNL1111111111 0.6234 24 C -3.5486 -1.4342 0.6174 C.2 1 UNL1111111111 0.5863 25 C -4.9932 -1.0914 0.3218 C.2 1 UNL1111111111 -0.0188 26 C -5.3078 0.3291 0.5089 C.ar 1 UNL1111111111 0.1778 27 C 5.5797 -0.6353 -0.0407 C.2 1 UNL1111111111 0.4180 28 C 6.3372 -0.4704 1.1830 C.ar 1 UNL1111111111 -0.0818 29 C -6.4874 0.9104 0.8780 C.ar 1 UNL1111111111 -0.3585 30 C -4.5406 2.4555 0.6208 C.ar 1 UNL1111111111 0.3062 31 C 6.9401 -1.3836 2.0172 C.ar 1 UNL1111111111 -0.1008 32 C 7.5328 -0.6287 3.0834 C.ar 1 UNL1111111111 -0.2658 33 C 7.2519 0.6895 2.8214 C.ar 1 UNL1111111111 0.0277 34 C -6.6267 -4.0195 -0.5225 C.3 1 UNL1111111111 -0.2319 35 H -0.6515 -1.6378 -1.9390 H 1 UNL1111111111 0.1799 36 HA -1.0687 -1.1796 1.1154 H 1 UNL1111111111 0.2106 37 H 3.3788 -2.2148 -1.2404 H 1 UNL1111111111 0.2059 38 H 2.2194 -2.1986 -2.5795 H 1 UNL1111111111 0.1760 39 H -2.9706 -0.2848 -1.0148 H 1 UNL1111111111 0.3320 40 H 4.4592 -0.5666 -2.6472 H 1 UNL1111111111 0.1882 41 H 3.7941 1.0539 -2.8669 H 1 UNL1111111111 0.1975 42 H 2.0240 3.4030 -2.9217 H 1 UNL1111111111 0.3550 43 H -7.4279 0.4176 1.0481 H 1 UNL1111111111 0.2020 44 H 6.9685 -2.4515 1.9064 H 1 UNL1111111111 0.1804 45 H 8.0788 -1.0396 3.9069 H 1 UNL1111111111 0.1769 46 H 7.4631 1.6230 3.2946 H 1 UNL1111111111 0.1774 47 H -6.1816 -5.0219 -0.5233 H 1 UNL1111111111 0.1499 48 H -6.9847 -3.7408 -1.5179 H 1 UNL1111111111 0.1439 49 H -7.4377 -3.9504 0.2091 H 1 UNL1111111111 0.1490 50 H -3.7761 4.3448 0.9397 H 1 UNL1111111111 0.3092 51 H -2.6660 3.1808 0.3469 H 1 UNL1111111111 0.3392 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 27 1 5 3 29 ar 6 3 30 ar 7 4 18 2 8 5 23 1 9 5 42 1 10 6 23 2 11 7 24 2 12 8 13 1 13 8 34 1 14 9 27 2 15 10 28 ar 16 10 33 ar 17 11 16 1 18 11 18 am 19 11 19 1 20 12 17 1 21 12 24 am 22 12 39 1 23 13 25 2 24 14 26 ar 25 14 30 ar 26 15 30 1 27 15 50 1 28 15 51 1 29 16 17 1 30 16 35 1 31 17 18 1 32 17 36 1 33 19 20 2 34 19 23 1 35 20 21 1 36 20 22 1 37 21 37 1 38 21 38 1 39 22 40 1 40 22 41 1 41 24 25 1 42 25 26 1 43 26 29 ar 44 27 28 1 45 28 31 ar 46 29 43 1 47 31 32 ar 48 31 44 1 49 32 33 ar 50 32 45 1 51 33 46 1 52 34 47 1 53 34 48 1 54 34 49 1