@MOLECULE (6r,7r)-7-{[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1s)-1-carboxyethoxy]imino}acetyl]amino}-3-{[(1-ethyl-4-pyridiniumyl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 63 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.2433 -1.3372 0.8802 S.3 1 UNL1 -0.0488 2 S 5.3004 -2.5081 0.7253 S.3 1 UNL1 0.0030 3 S -3.4643 -3.3698 0.7755 S.2 1 UNL1 0.1653 4 O 1.0479 2.0158 -2.0729 O.2 1 UNL1 -0.3630 5 O 4.0681 -0.2632 -2.6206 O.co2 1 UNL1 -0.6313 6 OXT 4.3449 1.3617 -1.1232 O.co2 1 UNL1 -0.7828 7 O -2.4628 2.0389 1.4788 O.2 1 UNL1 -0.4657 8 O -5.9482 0.5107 -0.4662 O.2 1 UNL1 -0.1221 9 O -8.5857 2.7122 0.4647 O.3 1 UNL1 -0.5750 10 O -7.7232 1.0069 1.6168 O.2 1 UNL1 -0.4688 11 N 1.7583 0.6283 -0.2569 N.am 1 UNL1 -0.4823 12 N -1.4635 1.0138 -0.2902 N.am 1 UNL1 -0.5635 13 N -4.8477 1.2691 -0.1406 N.2 1 UNL1 -0.1397 14 N 6.3101 1.9023 0.5206 N.pl3 1 UNL1 -0.1555 15 N -3.2569 -1.4873 -1.0386 N.ar 1 UNL1 -0.5027 16 N -2.8480 -3.6343 -1.9481 N.pl3 1 UNL1 -0.5665 17 C 0.7793 0.4101 0.8346 C.3 1 UNL1 -0.0451 18 CA -0.1694 1.4610 0.1247 C.3 1 UNL1 0.0093 19 C 0.9200 1.4894 -1.0226 C.2 1 UNL1 0.5612 20 CA 2.7427 -0.2669 -0.6321 C.2 1 UNL1 0.1088 21 C 2.8569 -1.5140 -0.1143 C.2 1 UNL1 -0.1863 22 C 1.9293 -2.0747 0.9117 C.3 1 UNL1 -0.2860 23 C 3.9393 -2.4364 -0.5360 C.3 1 UNL1 -0.2727 24 C 3.7912 0.3384 -1.5950 C.2 1 UNL1 0.7134 25 C -2.5451 1.3004 0.5276 C.2 1 UNL1 0.6010 26 C -3.8094 0.5654 0.1460 C.2 1 UNL1 0.0117 27 C 5.8763 -0.8329 0.6700 C.3 1 UNL1 0.0219 28 C -3.6717 -0.8973 0.1587 C.ar 1 UNL1 0.1329 29 C 5.8065 -0.0373 1.8332 C.2 1 UNL1 -0.2051 30 C 6.2888 -0.2639 -0.5169 C.2 1 UNL1 -0.2146 31 C 6.0148 1.3204 1.7351 C.2 1 UNL1 0.0207 32 C 6.4135 1.1424 -0.6057 C.2 1 UNL1 0.2268 33 C -3.8143 -1.7238 1.2356 C.ar 1 UNL1 -0.3495 34 C 6.3202 3.3814 0.4216 C.3 1 UNL1 -0.0811 35 C -3.1253 -2.8027 -0.9043 C.ar 1 UNL1 0.2865 36 C -7.0497 1.4002 -0.7211 C.3 1 UNL1 0.0278 37 C 4.8974 3.9075 0.2659 C.3 1 UNL1 -0.4689 38 C -7.9338 0.6186 -1.6788 C.3 1 UNL1 -0.4644 39 C -7.7732 1.6277 0.5938 C.2 1 UNL1 0.5996 40 H 1.1615 0.7340 1.8193 H 1 UNL1 0.1654 41 HA -0.2269 2.4240 0.6858 H 1 UNL1 0.1954 42 H 2.3556 -1.9464 1.9282 H 1 UNL1 0.1642 43 H 1.7819 -3.1648 0.7707 H 1 UNL1 0.1667 44 H -1.5371 0.3190 -1.0336 H 1 UNL1 0.3484 45 H 4.3550 -2.1654 -1.5359 H 1 UNL1 0.2077 46 H 3.5810 -3.4803 -0.6449 H 1 UNL1 0.1708 47 H 5.5510 -0.4803 2.7976 H 1 UNL1 0.1908 48 H 6.4006 -0.8393 -1.4467 H 1 UNL1 0.2164 49 H 5.9344 1.9863 2.6016 H 1 UNL1 0.1809 50 H 6.6222 1.6428 -1.5667 H 1 UNL1 0.2104 51 H -4.0863 -1.4473 2.2403 H 1 UNL1 0.2042 52 H 6.8086 3.8045 1.3282 H 1 UNL1 0.1454 53 H 6.9435 3.6858 -0.4517 H 1 UNL1 0.1587 54 H -6.6978 2.3701 -1.1517 H 1 UNL1 0.1899 55 H 4.2657 3.6828 1.1324 H 1 UNL1 0.1606 56 H 4.8837 4.9891 0.0993 H 1 UNL1 0.1566 57 H 4.3819 3.4339 -0.6014 H 1 UNL1 0.2287 58 H -8.1862 -0.3766 -1.2851 H 1 UNL1 0.1680 59 H -7.4273 0.4607 -2.6422 H 1 UNL1 0.1722 60 H -8.8736 1.1513 -1.8785 H 1 UNL1 0.1712 61 H -2.3981 -4.5147 -1.7853 H 1 UNL1 0.3069 62 H -2.6629 -3.2132 -2.8477 H 1 UNL1 0.3167 63 H -9.0855 2.9368 1.2857 H 1 UNL1 0.3555 @BOND 1 62 16 1 2 59 38 1 3 5 24 ar 4 4 19 2 5 16 61 1 6 16 35 1 7 60 38 1 8 38 58 1 9 38 36 1 10 24 6 ar 11 24 20 1 12 50 32 1 13 45 23 1 14 48 30 1 15 54 36 1 16 15 35 ar 17 15 28 ar 18 44 12 1 19 19 11 am 20 19 18 1 21 35 3 ar 22 36 8 1 23 36 39 1 24 46 23 1 25 20 11 1 26 20 21 2 27 32 30 2 28 32 14 1 29 57 37 1 30 23 21 1 31 23 2 1 32 30 27 1 33 8 13 1 34 53 34 1 35 12 18 1 36 12 25 am 37 11 17 1 38 13 26 2 39 21 22 1 40 56 37 1 41 18 41 1 42 18 17 1 43 26 28 1 44 26 25 1 45 28 33 ar 46 37 34 1 47 37 55 1 48 34 14 1 49 34 52 1 50 9 39 1 51 9 63 1 52 14 31 1 53 25 7 2 54 39 10 2 55 27 2 1 56 27 29 1 57 43 22 1 58 3 33 ar 59 17 1 1 60 17 40 1 61 1 22 1 62 22 42 1 63 33 51 1 64 31 29 2 65 31 49 1 66 29 47 1