@MOLECULE cefotaxime acid 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4718 1.3833 -1.4841 C.3 1 UNL1 -0.0333 2 CA 0.7964 2.0203 -0.7713 C.3 1 UNL1 0.0172 3 C 4.3323 -2.4288 0.1259 C.ar 1 UNL1 -0.3545 4 C -4.3397 -0.1447 0.2327 C.3 1 UNL1 -0.0164 5 C -6.1738 -3.0405 -1.0589 C.3 1 UNL1 -0.5130 6 C 6.7635 2.0315 0.4798 C.3 1 UNL1 -0.2416 7 H 1.4573 0.4312 0.4746 H 1 UNL1 0.3582 8 H 0.0084 -2.5263 1.2855 H 1 UNL1 0.3176 9 H 0.6275 -4.0308 1.7852 H 1 UNL1 0.3059 10 C 3.5575 -1.3039 0.1933 C.ar 1 UNL1 0.1838 11 C 1.9862 -2.7750 0.8802 C.ar 1 UNL1 0.2945 12 O -0.1934 3.1231 1.3399 O.2 1 UNL1 -0.3677 13 O -3.3803 3.6239 0.8870 O.2 1 UNL1 -0.4261 14 O 3.3365 1.6810 -1.7439 O.2 1 UNL1 -0.4830 15 O -6.5271 -1.5144 0.7915 O.2 1 UNL1 -0.4949 16 C -2.4147 -0.5853 -1.3373 C.3 1 UNL1 -0.3130 17 OXT -3.6849 1.7251 2.0231 O.3 1 UNL1 -0.5687 18 C -3.2049 2.4422 0.9701 C.2 1 UNL1 0.6242 19 C 3.0103 1.0134 -0.7888 C.2 1 UNL1 0.5798 20 C 3.9687 0.0718 -0.0985 C.2 1 UNL1 -0.0189 21 C -5.8950 -1.8871 -0.1596 C.2 1 UNL1 0.6314 22 O -4.7565 -1.2606 -0.5634 O.3 1 UNL1 -0.4514 23 O 5.4647 1.7239 -0.0484 O.2 1 UNL1 -0.0852 24 CA -2.5203 1.5184 0.0203 C.2 1 UNL1 0.0458 25 C -0.2185 2.5497 0.3072 C.2 1 UNL1 0.5494 26 C -3.0429 0.3285 -0.3501 C.2 1 UNL1 -0.0479 27 HXT -4.1198 2.2829 2.7163 H 1 UNL1 0.3635 28 N 0.7368 -3.2231 1.2054 N.pl3 1 UNL1 -0.5680 29 N 1.7658 1.1427 -0.1943 N.am 1 UNL1 -0.5652 30 N 5.1674 0.4269 0.2493 N.2 1 UNL1 -0.1520 31 N 2.2418 -1.4961 0.6316 N.ar 1 UNL1 -0.5274 32 S -0.5903 -0.4411 -1.4357 S.3 1 UNL1 -0.0143 33 S 3.4156 -3.8365 0.5928 S.2 1 UNL1 0.1624 34 N -1.3245 2.0461 -0.4636 N.am 1 UNL1 -0.4853 35 H -0.6694 1.7749 -2.4998 H 1 UNL1 0.1774 36 HA 1.2683 2.8287 -1.3755 H 1 UNL1 0.2028 37 H -2.6136 -1.6537 -1.0889 H 1 UNL1 0.1900 38 H -2.8684 -0.4301 -2.3409 H 1 UNL1 0.1836 39 H -5.1399 0.6211 0.2027 H 1 UNL1 0.1602 40 H -4.2164 -0.4892 1.2833 H 1 UNL1 0.1717 41 H -5.3071 -3.3254 -1.6712 H 1 UNL1 0.1828 42 H -6.4844 -3.9202 -0.4711 H 1 UNL1 0.1862 43 H -7.0036 -2.8033 -1.7452 H 1 UNL1 0.1893 44 H 5.3688 -2.4829 -0.1579 H 1 UNL1 0.2031 45 H 6.7558 2.0074 1.5738 H 1 UNL1 0.1454 46 H 7.5254 1.3520 0.0862 H 1 UNL1 0.1483 47 H 6.9125 3.0501 0.1016 H 1 UNL1 0.1532 @BOND 1 35 1 1 2 38 16 1 3 43 5 1 4 14 19 2 5 41 5 1 6 1 32 1 7 1 2 1 8 1 34 1 9 32 16 1 10 36 2 1 11 16 37 1 12 16 26 1 13 5 42 1 14 5 21 1 15 19 29 am 16 19 20 1 17 2 29 1 18 2 25 1 19 22 21 1 20 22 4 1 21 34 24 1 22 34 25 am 23 26 24 2 24 26 4 1 25 29 7 1 26 21 15 2 27 44 3 1 28 20 10 1 29 20 30 2 30 23 30 1 31 23 6 1 32 24 18 1 33 46 6 1 34 47 6 1 35 3 10 ar 36 3 33 ar 37 10 31 ar 38 39 4 1 39 4 40 1 40 25 12 2 41 6 45 1 42 33 11 ar 43 31 11 ar 44 11 28 1 45 13 18 2 46 18 17 1 47 28 8 1 48 28 9 1 49 17 27 1