@MOLECULE cefotaxime 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5357 0.0674 1.6240 S.3 1 UNL1111111111 0.0009 2 S 2.6801 3.3724 -0.2123 S.2 1 UNL1111111111 0.1548 3 O -0.7450 -3.4727 -1.3043 O.2 1 UNL1111111111 -0.3645 4 O -4.4237 1.7730 0.4033 O.3 1 UNL1111111111 -0.4236 5 O -3.4822 -3.4755 -0.9272 O.3 1 UNL1111111111 -0.4849 6 OXT -4.0886 -1.5853 -1.9515 O.2 1 UNL1111111111 -0.5106 7 O 2.9821 -2.1371 1.7843 O.2 1 UNL1111111111 -0.4675 8 O 5.5865 -0.0035 -0.7235 O.2 1 UNL1111111111 -0.1403 9 O -2.9523 2.9152 -0.8571 O.2 1 UNL1111111111 -0.5340 10 N -1.6592 -2.2281 0.5207 N.am 1 UNL1111111111 -0.4749 11 N 1.4696 -1.7303 0.1329 N.am 1 UNL1111111111 -0.5678 12 N 4.7691 -0.9436 -0.1554 N.2 1 UNL1111111111 -0.1260 13 N 1.7612 0.9559 -0.6388 N.ar 1 UNL1111111111 -0.5366 14 N 0.1924 2.6082 -1.2817 N.pl3 1 UNL1111111111 -0.5463 15 C -0.6947 -1.7499 1.5467 C.3 1 UNL1111111111 -0.0468 16 CA 0.4557 -2.5194 0.7645 C.3 1 UNL1111111111 0.0186 17 C -0.6604 -2.9014 -0.2726 C.2 1 UNL1111111111 0.5516 18 CA -2.7019 -1.4570 0.0020 C.2 1 UNL1111111111 0.0359 19 C -3.0128 -0.2002 0.4022 C.2 1 UNL1111111111 -0.0572 20 C -2.3167 0.4834 1.5196 C.3 1 UNL1111111111 -0.3195 21 C -4.1103 0.5603 -0.2802 C.3 1 UNL1111111111 -0.0236 22 C -3.4816 -2.1367 -1.0679 C.2 1 UNL1111111111 0.6291 23 C 2.6787 -1.5288 0.7870 C.2 1 UNL1111111111 0.6070 24 C 3.5807 -0.5132 0.1186 C.2 1 UNL1111111111 -0.0189 25 C 3.0520 0.8376 -0.1138 C.ar 1 UNL1111111111 0.1621 26 C -3.8077 2.9130 -0.0058 C.2 1 UNL1111111111 0.6380 27 C 3.6996 2.0091 0.1650 C.ar 1 UNL1111111111 -0.3779 28 C -4.3361 4.0747 0.7625 C.3 1 UNL1111111111 -0.5149 29 C 1.3846 2.2293 -0.7457 C.ar 1 UNL1111111111 0.3107 30 C 6.8347 -0.6344 -1.0514 C.3 1 UNL1111111111 -0.2253 31 H -0.9273 -2.1699 2.5428 H 1 UNL1111111111 0.1760 32 HA 0.8804 -3.3742 1.3385 H 1 UNL1111111111 0.1983 33 H -2.8244 0.2452 2.4804 H 1 UNL1111111111 0.1837 34 H -2.3569 1.5888 1.4328 H 1 UNL1111111111 0.1775 35 H 1.1695 -1.0354 -0.5650 H 1 UNL1111111111 0.3592 36 H -3.8538 0.7699 -1.3459 H 1 UNL1111111111 0.1862 37 H -5.0856 0.0249 -0.2508 H 1 UNL1111111111 0.1732 38 H -3.9419 -3.9394 -1.6798 H 1 UNL1111111111 0.3546 39 H 4.6889 2.1232 0.5694 H 1 UNL1111111111 0.1977 40 H -3.9107 5.0186 0.3868 H 1 UNL1111111111 0.1861 41 H -4.0959 4.0020 1.8343 H 1 UNL1111111111 0.1870 42 H -5.4360 4.1455 0.6928 H 1 UNL1111111111 0.1923 43 H 7.3757 0.1836 -1.5409 H 1 UNL1111111111 0.1461 44 H 6.6831 -1.4733 -1.7367 H 1 UNL1111111111 0.1496 45 H 7.3494 -0.9701 -0.1448 H 1 UNL1111111111 0.1478 46 H -0.1825 3.5236 -1.1197 H 1 UNL1111111111 0.3126 47 H -0.5129 1.8959 -1.4247 H 1 UNL1111111111 0.3246 @BOND 1 1 15 1 2 1 20 1 3 2 27 ar 4 2 29 ar 5 3 17 2 6 4 21 1 7 4 26 1 8 5 22 1 9 5 38 1 10 6 22 2 11 7 23 2 12 8 12 1 13 8 30 1 14 9 26 2 15 10 15 1 16 10 17 am 17 10 18 1 18 11 16 1 19 11 23 am 20 11 35 1 21 12 24 2 22 13 25 ar 23 13 29 ar 24 14 29 1 25 14 46 1 26 14 47 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 19 2 32 18 22 1 33 19 20 1 34 19 21 1 35 20 33 1 36 20 34 1 37 21 36 1 38 21 37 1 39 23 24 1 40 24 25 1 41 25 27 ar 42 26 28 1 43 27 39 1 44 28 40 1 45 28 41 1 46 28 42 1 47 30 43 1 48 30 44 1 49 30 45 1