@MOLECULE cefadroxil 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 S -1.8991 -1.8893 -1.4866 S.3 1 UNL1111111 -0.0072 2 O -2.4609 2.4464 -0.4860 O.2 1 UNL1111111 -0.3800 3 O 1.8038 0.7631 -2.0243 O.2 1 UNL1111111 -0.5162 4 O -3.9241 1.5783 1.8937 O.3 1 UNL1111111 -0.5098 5 OXT -5.8255 0.7440 1.0855 O.2 1 UNL1111111 -0.5002 6 O 6.5441 -2.3042 1.2764 O.3 1 UNL1111111 -0.4669 7 N -2.4250 0.1741 0.2519 N.am 1 UNL1111111 -0.4738 8 N 0.5132 1.0942 -0.1991 N.am 1 UNL1111111 -0.5854 9 N 3.4754 2.8019 -0.9762 N.3 1 UNL1111111 -0.6245 10 C -1.3146 -0.6704 -0.2507 C.3 1 UNL1111111 -0.0372 11 CA -0.6665 0.6328 -0.8710 C.3 1 UNL1111111 0.0090 12 C -1.9832 1.3649 -0.3954 C.2 1 UNL1111111 0.5412 13 CA -3.7306 -0.2782 0.4638 C.2 1 UNL1111111 -0.0013 14 C -3.3355 -2.5410 -0.5491 C.3 1 UNL1111111 -0.3404 15 C -4.1732 -1.5135 0.1272 C.2 1 UNL1111111 0.0477 16 C 1.7168 1.1569 -0.8839 C.2 1 UNL1111111 0.5878 17 C -5.5593 -1.9508 0.4459 C.3 1 UNL1111111 -0.4584 18 C -4.6221 0.6995 1.1386 C.2 1 UNL1111111 0.6388 19 CA 2.9045 1.7493 -0.1095 C.3 1 UNL1111111 -0.0169 20 C 3.8663 0.6412 0.2321 C.ar 1 UNL1111111 -0.1663 21 C 4.2818 0.4780 1.5575 C.ar 1 UNL1111111 -0.0785 22 C 4.3606 -0.2008 -0.7657 C.ar 1 UNL1111111 -0.0584 23 C 5.1850 -0.5197 1.8950 C.ar 1 UNL1111111 -0.2516 24 C 5.2679 -1.2080 -0.4544 C.ar 1 UNL1111111 -0.3130 25 C 5.6661 -1.3513 0.8766 C.ar 1 UNL1111111 0.3059 26 H -0.7400 -1.1521 0.5599 H 1 UNL1111111 0.1770 27 HA -0.5441 0.6235 -1.9799 H 1 UNL1111111 0.2100 28 H 0.4124 1.4254 0.7475 H 1 UNL1111111 0.3239 29 H -2.9820 -3.2857 0.1977 H 1 UNL1111111 0.1796 30 H -3.9379 -3.1173 -1.2880 H 1 UNL1111111 0.1870 31 H -6.2964 -1.4001 -0.1706 H 1 UNL1111111 0.1915 32 H -5.8402 -1.7357 1.4913 H 1 UNL1111111 0.1791 33 H -5.7316 -3.0213 0.2826 H 1 UNL1111111 0.1557 34 HA 2.5554 2.2705 0.8230 H 1 UNL1111111 0.1650 35 H1 3.5647 2.4881 -1.9348 H 1 UNL1111111 0.2681 36 H2 4.3738 3.1094 -0.6421 H 1 UNL1111111 0.2599 37 H -4.5033 2.2772 2.2984 H 1 UNL1111111 0.3532 38 H 3.8980 1.1386 2.3364 H 1 UNL1111111 0.1534 39 H 4.0216 -0.0788 -1.8000 H 1 UNL1111111 0.1759 40 H 5.5210 -0.6666 2.9186 H 1 UNL1111111 0.1785 41 H 5.6489 -1.8664 -1.2280 H 1 UNL1111111 0.1673 42 H 6.8567 -2.8664 0.5258 H 1 UNL1111111 0.3303 @BOND 1 42 6 1 2 6 25 1 3 41 24 1 4 25 24 ar 5 25 23 ar 6 24 22 ar 7 36 9 1 8 40 23 1 9 23 21 ar 10 22 39 1 11 22 20 ar 12 35 9 1 13 9 19 1 14 21 20 ar 15 21 38 1 16 20 19 1 17 19 34 1 18 19 16 1 19 3 16 2 20 16 8 am 21 8 28 1 22 8 11 1 23 27 11 1 24 11 10 1 25 11 12 1 26 26 10 1 27 10 1 1 28 10 7 1 29 12 2 2 30 12 7 am 31 1 14 1 32 7 13 1 33 29 14 1 34 14 30 1 35 14 15 1 36 13 15 2 37 13 18 1 38 4 37 1 39 4 18 1 40 15 17 1 41 18 5 2 42 17 33 1 43 17 31 1 44 17 32 1