@MOLECULE (6r,7r)-7-({(2e)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 64 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.7778 2.2160 2.3387 S.3 1 UNL1 -0.0847 2 S 5.1350 -0.2882 1.3056 S.3 1 UNL1 0.1350 3 S 4.8171 -2.3661 -0.9871 S.2 1 UNL1 0.5169 4 S -2.4208 0.8160 -3.1210 S.3 1 UNL1 0.3615 5 P -4.0618 -2.2009 -0.2841 P.3 1 UNL1 0.3960 6 O 1.9555 2.9002 -2.2725 O.2 1 UNL1 -0.3257 7 OXT 3.7041 -0.0481 -1.5924 O.co2 1 UNL1 -0.7437 8 O 5.1897 1.6224 -1.8755 O.co2 1 UNL1 -0.6005 9 O -1.3727 5.1019 0.1419 O.2 1 UNL1 -0.4445 10 O -4.5082 2.3719 1.0405 O.2 1 UNL1 -0.1446 11 O -5.3826 -2.9522 -0.7414 O.3 1 UNL1 -0.2941 12 O -4.5596 -1.1990 0.8252 O.3 1 UNL1 -0.3452 13 O -3.0588 -3.1744 0.1176 O.2 1 UNL1 -0.3333 14 N 2.9624 2.7399 -0.0974 N.am 1 UNL1 -0.4673 15 N -0.1725 3.1591 0.1234 N.am 1 UNL1 -0.5632 16 N -3.4233 3.1931 1.1106 N.2 1 UNL1 -0.1079 17 N 3.0577 -2.0110 0.8712 N.ar 1 UNL1 -0.3518 18 N -3.1569 0.7566 -0.6301 N.2 1 UNL1 -0.5907 19 N -2.2520 2.2546 -2.1648 N.pl3 1 UNL1 -0.4624 20 N -1.1456 -4.7337 0.9861 N.pl3 1 UNL1 -0.1029 21 N -3.6209 -1.3274 -1.7025 N.3 1 UNL1 -0.4143 22 C 2.2123 3.3964 1.0127 C.3 1 UNL1 -0.0392 23 CA 1.0992 3.8052 -0.0204 C.3 1 UNL1 -0.0031 24 C 2.0066 3.0791 -1.1087 C.2 1 UNL1 0.5420 25 CA 3.7634 1.6359 0.0376 C.2 1 UNL1 0.1874 26 C 3.4749 1.5032 2.5401 C.3 1 UNL1 -0.2429 27 C 4.0451 1.0733 1.2436 C.2 1 UNL1 -0.3613 28 C 4.2930 1.0059 -1.3381 C.2 1 UNL1 0.7175 29 C -1.3395 3.8980 0.1435 C.2 1 UNL1 0.6142 30 C -2.5747 3.0184 0.1542 C.2 1 UNL1 -0.0413 31 C 4.2318 -1.5657 0.4988 C.ar 1 UNL1 -0.0019 32 C -2.6606 2.0313 -0.9356 C.2 1 UNL1 0.2976 33 C 2.5805 -3.0090 0.0169 C.ar 1 UNL1 -0.0302 34 C 3.4453 -3.3467 -1.0254 C.ar 1 UNL1 -0.3309 35 C 1.2936 -3.5672 0.2939 C.3 1 UNL1 0.1904 36 C -3.1166 -0.0555 -1.6906 C.3 1 UNL1 0.2802 37 C 0.3851 -2.9117 1.1529 C.2 1 UNL1 -0.1926 38 C 0.8918 -4.8046 -0.2557 C.2 1 UNL1 -0.2489 39 C -5.3861 2.6582 2.1592 C.3 1 UNL1 -0.0570 40 C -0.8224 -3.4982 1.4820 C.2 1 UNL1 0.0669 41 C -0.3183 -5.3674 0.1014 C.2 1 UNL1 0.0196 42 C -2.3966 -5.3912 1.3761 C.3 1 UNL1 -0.2805 43 C -6.5125 1.6629 1.9291 C.3 1 UNL1 -0.4684 44 H 2.7716 4.2574 1.4287 H 1 UNL1 0.1709 45 HA 1.0057 4.9025 -0.1742 H 1 UNL1 0.1985 46 H -0.1922 2.1462 0.1148 H 1 UNL1 0.3314 47 H 3.3586 0.6635 3.2575 H 1 UNL1 0.1684 48 H 4.1192 2.2583 3.0357 H 1 UNL1 0.1591 49 H 3.2596 -4.0901 -1.7783 H 1 UNL1 0.1751 50 H 0.6591 -1.9224 1.5603 H 1 UNL1 0.2363 51 H 1.5493 -5.3272 -0.9533 H 1 UNL1 0.1904 52 H -5.7146 3.7098 2.1081 H 1 UNL1 0.1459 53 H -4.8428 2.4886 3.1038 H 1 UNL1 0.1405 54 H -1.5503 -3.0007 2.1417 H 1 UNL1 0.2052 55 H -0.6447 -6.3338 -0.3006 H 1 UNL1 0.1797 56 H -3.3673 -1.9297 -2.5227 H 1 UNL1 0.3290 57 H -3.0231 -4.7359 2.0158 H 1 UNL1 0.1933 58 H -3.0162 -5.6267 0.4855 H 1 UNL1 0.1882 59 H -2.1933 -6.3237 1.9313 H 1 UNL1 0.1597 60 H -7.0394 1.8610 0.9865 H 1 UNL1 0.1588 61 H -6.1349 0.6314 1.8775 H 1 UNL1 0.1603 62 H -7.2474 1.7072 2.7406 H 1 UNL1 0.1567 63 H -4.0996 -0.2562 0.7152 H 1 UNL1 0.3849 64 H -6.1486 -2.2634 -0.8079 H 1 UNL1 0.3176 @BOND 1 4 19 1 2 4 36 1 3 56 21 1 4 6 24 2 5 19 32 1 6 8 28 ar 7 49 34 1 8 21 36 1 9 21 5 1 10 36 18 1 11 7 28 ar 12 28 25 1 13 24 14 am 14 24 23 1 15 34 3 ar 16 34 33 ar 17 3 31 ar 18 51 38 1 19 32 18 2 20 32 30 1 21 64 11 1 22 11 5 1 23 55 41 1 24 5 13 2 25 5 12 1 26 38 41 2 27 38 35 1 28 45 23 1 29 14 25 1 30 14 22 1 31 23 15 1 32 23 22 1 33 33 35 1 34 33 17 ar 35 25 27 2 36 41 20 1 37 46 15 1 38 15 29 am 39 9 29 2 40 29 30 1 41 30 16 2 42 35 37 1 43 58 42 1 44 31 17 ar 45 31 2 1 46 63 12 1 47 20 42 1 48 20 40 1 49 60 43 1 50 22 44 1 51 22 1 1 52 10 16 1 53 10 39 1 54 37 40 2 55 37 50 1 56 27 2 1 57 27 26 1 58 42 59 1 59 42 57 1 60 40 54 1 61 61 43 1 62 43 39 1 63 43 62 1 64 52 39 1 65 39 53 1 66 1 26 1 67 26 48 1 68 26 47 1