@MOLECULE cefpirome 57 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.6249 1.5245 2.2134 S.3 1 UNL1 -0.0117 2 S -4.3543 -3.9995 -0.2908 S.2 1 UNL1 0.1599 3 O -0.9037 2.8207 -1.9743 O.2 1 UNL1 -0.3145 4 O 2.7460 1.2907 -2.7657 O.co2 1 UNL1 -0.7498 5 OXT 2.1001 3.3686 -2.2028 O.co2 1 UNL1 -0.5794 6 O -3.8302 1.5190 1.8550 O.2 1 UNL1 -0.4762 7 O -6.3632 1.5278 0.6719 O.2 1 UNL1 -0.0844 8 N 0.4011 1.4286 -0.5211 N.am 1 UNL1 -0.4735 9 N 4.5998 0.0033 -0.2830 N.pl3 1 UNL1 -0.1041 10 N -2.6949 1.0149 -0.0530 N.am 1 UNL1 -0.5641 11 N -6.0928 0.2350 0.3289 N.2 1 UNL1 -0.1555 12 N -3.2769 -1.6432 -0.6659 N.ar 1 UNL1 -0.5276 13 N -1.8938 -3.3610 -1.5056 N.pl3 1 UNL1 -0.5689 14 C -0.2748 0.9713 0.7243 C.3 1 UNL1 -0.0549 15 CA -1.5474 1.8013 0.2984 C.3 1 UNL1 0.0101 16 C -0.7171 2.2116 -0.9841 C.2 1 UNL1 0.5543 17 C 2.6468 1.3074 0.3230 C.2 1 UNL1 -0.3331 18 CA 1.7481 1.6066 -0.6556 C.2 1 UNL1 0.1732 19 C 2.2840 0.9023 1.7070 C.3 1 UNL1 -0.2867 20 C 4.0994 1.3856 0.0286 C.3 1 UNL1 -0.0714 21 C 5.4205 -0.6641 0.5648 C.2 1 UNL1 0.1265 22 C 5.9921 -0.1573 1.8516 C.3 1 UNL1 -0.2832 23 C 5.8258 -1.9817 0.2889 C.2 1 UNL1 -0.0583 24 C 6.8135 -1.3503 2.4045 C.3 1 UNL1 -0.2525 25 C 6.7228 -2.4970 1.3637 C.3 1 UNL1 -0.2757 26 C 4.1521 -0.6179 -1.4112 C.2 1 UNL1 0.0241 27 C 2.2305 2.1721 -2.0578 C.2 1 UNL1 0.7090 28 C 5.3813 -2.6267 -0.8561 C.3 1 UNL1 -0.0842 29 C -3.7496 0.8799 0.8315 C.2 1 UNL1 0.5764 30 C 4.5333 -1.9229 -1.7111 C.2 1 UNL1 -0.1996 31 C -4.8364 -0.0762 0.3918 C.2 1 UNL1 -0.0225 32 C -4.4694 -1.4541 0.0441 C.ar 1 UNL1 0.1840 33 C -5.1806 -2.5894 0.3202 C.ar 1 UNL1 -0.3551 34 C -3.0533 -2.9263 -0.9241 C.ar 1 UNL1 0.2879 35 C -7.7629 1.7722 0.4631 C.3 1 UNL1 -0.2414 36 H -0.4285 -0.1249 0.7381 H 1 UNL1 0.1695 37 HA -1.8070 2.6571 0.9606 H 1 UNL1 0.2046 38 H 2.3023 -0.1987 1.8193 H 1 UNL1 0.1446 39 H 2.9948 1.3137 2.4504 H 1 UNL1 0.1526 40 H 4.6821 1.8123 0.8725 H 1 UNL1 0.1512 41 H 4.3214 2.0351 -0.8642 H 1 UNL1 0.2047 42 H 6.6330 0.7341 1.7016 H 1 UNL1 0.1743 43 H 5.2014 0.1477 2.5664 H 1 UNL1 0.1734 44 H -2.5803 0.3183 -0.7937 H 1 UNL1 0.3498 45 H 6.4177 -1.6777 3.3806 H 1 UNL1 0.1525 46 H 7.8625 -1.0600 2.5797 H 1 UNL1 0.1514 47 H 6.3265 -3.4236 1.8231 H 1 UNL1 0.1637 48 H 7.7229 -2.7616 0.9690 H 1 UNL1 0.1637 49 H 3.4433 -0.0030 -2.1037 H 1 UNL1 0.3295 50 H 5.6831 -3.6502 -1.0790 H 1 UNL1 0.1716 51 H 4.1541 -2.3828 -2.6283 H 1 UNL1 0.1939 52 H -6.1276 -2.6497 0.8285 H 1 UNL1 0.2039 53 H -7.8491 2.8177 0.7832 H 1 UNL1 0.1530 54 H -8.3772 1.1170 1.0870 H 1 UNL1 0.1458 55 H -8.0293 1.6574 -0.5917 H 1 UNL1 0.1461 56 H -1.2450 -2.6478 -1.8147 H 1 UNL1 0.3190 57 H -1.8858 -4.2089 -2.0355 H 1 UNL1 0.3040 @BOND 1 4 27 ar 2 51 30 1 3 5 27 ar 4 49 26 1 5 27 18 1 6 57 13 1 7 3 16 2 8 56 13 1 9 30 26 2 10 30 28 1 11 13 34 1 12 26 9 1 13 50 28 1 14 16 8 am 15 16 15 1 16 34 12 ar 17 34 2 ar 18 41 20 1 19 28 23 1 20 44 10 1 21 12 32 ar 22 18 8 1 23 18 17 2 24 55 35 1 25 8 14 1 26 2 33 ar 27 9 20 1 28 9 21 1 29 10 15 1 30 10 29 am 31 20 17 1 32 20 40 1 33 32 33 ar 34 32 31 1 35 23 21 2 36 23 25 1 37 15 14 1 38 15 37 1 39 33 52 1 40 17 19 1 41 11 31 2 42 11 7 1 43 31 29 1 44 35 7 1 45 35 53 1 46 35 54 1 47 21 22 1 48 14 36 1 49 14 1 1 50 29 6 2 51 48 25 1 52 25 47 1 53 25 24 1 54 42 22 1 55 19 38 1 56 19 1 1 57 19 39 1 58 22 24 1 59 22 43 1 60 24 46 1 61 24 45 1