@MOLECULE cephaloridine 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.5828 -1.0311 -0.9839 S.3 1 UNL1 -0.0230 2 S 4.3124 -1.2943 1.7326 S.2 1 UNL1 0.2236 3 O 0.0546 3.5264 0.2527 O.2 1 UNL1 -0.2995 4 OXT -1.0845 1.9875 2.2741 O.co2 1 UNL1 -0.5898 5 O -3.2342 1.7058 1.6741 O.co2 1 UNL1 -0.7478 6 O 3.9117 1.8104 -2.0472 O.2 1 UNL1 -0.5147 7 N -0.6960 1.3860 -0.5419 N.am 1 UNL1 -0.4729 8 N 2.4496 1.4023 -0.3685 N.am 1 UNL1 -0.5809 9 N -4.2067 -1.0933 0.3712 N.pl3 1 UNL1 -0.0893 10 C 0.2433 0.6934 -1.4750 C.3 1 UNL1 -0.0622 11 CA 1.3264 1.7998 -1.1633 C.3 1 UNL1 -0.0037 12 C 0.2083 2.4918 -0.2854 C.2 1 UNL1 0.5464 13 CA -1.5218 0.7409 0.3349 C.2 1 UNL1 0.1557 14 C -1.8444 -0.5790 0.2349 C.2 1 UNL1 -0.3313 15 C -1.1807 -1.5118 -0.7111 C.3 1 UNL1 -0.2727 16 C -2.8961 -1.1537 1.1082 C.3 1 UNL1 -0.0721 17 C -2.0019 1.6127 1.5720 C.2 1 UNL1 0.7178 18 C 3.7207 1.3948 -0.9269 C.2 1 UNL1 0.6079 19 C 4.8268 0.8689 -0.0271 C.3 1 UNL1 -0.3506 20 C -4.7522 -2.2366 -0.1417 C.2 1 UNL1 0.0003 21 C -4.7912 0.1090 0.1573 C.2 1 UNL1 0.0474 22 C 4.6633 -0.5829 0.1734 C.ar 1 UNL1 -0.1382 23 C -5.9234 -2.1835 -0.8846 C.2 1 UNL1 -0.2036 24 C -5.9727 0.1998 -0.5846 C.2 1 UNL1 -0.1946 25 C -6.5442 -0.9486 -1.1126 C.3 1 UNL1 -0.0538 26 C 4.7351 -1.5569 -0.7823 C.ar 1 UNL1 -0.1774 27 C 4.4996 -2.8768 -0.2689 C.ar 1 UNL1 -0.1561 28 C 4.2553 -2.8989 1.0723 C.ar 1 UNL1 -0.2831 29 H -0.1274 0.7302 -2.5186 H 1 UNL1 0.1702 30 HA 1.6305 2.3905 -2.0576 H 1 UNL1 0.2010 31 H -1.6977 -1.5439 -1.6887 H 1 UNL1 0.1490 32 H -1.1552 -2.5489 -0.3251 H 1 UNL1 0.1555 33 H 2.2588 0.9880 0.5370 H 1 UNL1 0.3350 34 H -3.0206 -0.5739 2.0670 H 1 UNL1 0.2106 35 H -2.6874 -2.2055 1.3998 H 1 UNL1 0.1505 36 H 5.8084 1.0842 -0.5211 H 1 UNL1 0.1951 37 H 4.8621 1.4525 0.9194 H 1 UNL1 0.1848 38 H -4.2362 -3.1851 0.0524 H 1 UNL1 0.1877 39 H -4.2657 1.0405 0.6214 H 1 UNL1 0.3278 40 H -6.3529 -3.1011 -1.2887 H 1 UNL1 0.1802 41 H -6.4250 1.1841 -0.7370 H 1 UNL1 0.1954 42 H 4.9348 -1.3788 -1.8293 H 1 UNL1 0.1711 43 H -7.4645 -0.8981 -1.6989 H 1 UNL1 0.1710 44 H 4.5155 -3.7450 -0.9102 H 1 UNL1 0.1604 45 H 4.0504 -3.7582 1.6834 H 1 UNL1 0.1726 @BOND 1 29 10 1 2 30 11 1 3 6 18 2 4 42 26 1 5 43 25 1 6 31 15 1 7 10 11 1 8 10 1 1 9 10 7 1 10 40 23 1 11 11 8 1 12 11 12 1 13 25 23 1 14 25 24 1 15 1 15 1 16 18 8 am 17 18 19 1 18 44 27 1 19 23 20 2 20 26 27 ar 21 26 22 ar 22 41 24 1 23 15 32 1 24 15 14 1 25 24 21 2 26 7 12 am 27 7 13 1 28 36 19 1 29 8 33 1 30 12 3 2 31 27 28 ar 32 20 38 1 33 20 9 1 34 19 22 1 35 19 37 1 36 21 9 1 37 21 39 1 38 22 2 ar 39 14 13 2 40 14 16 1 41 13 17 1 42 9 16 1 43 28 45 1 44 28 2 ar 45 16 35 1 46 16 34 1 47 17 5 ar 48 17 4 ar