@MOLECULE 1-{[(6r,7r)-7-{[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-carbamoyl(3-~14~c)-1-azoniabicyclo[2.2.2]octane 63 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.6515 -1.1668 0.8981 S.3 1 UNL1 -0.0130 2 S -4.7334 -2.9435 -1.1472 S.3 1 UNL1 0.3204 3 O 8.4864 -0.9238 1.8568 O.2 1 UNL1 -0.5150 4 O -0.8851 3.0214 -1.0830 O.2 1 UNL1 -0.3210 5 O 1.6917 1.2245 -2.8315 O.co2 1 UNL1 -0.6498 6 OXT 2.6615 2.5035 -1.2520 O.co2 1 UNL1 -0.6906 7 O -4.2003 1.8196 2.0509 O.2 1 UNL1 -0.4782 8 O -6.3589 2.6433 0.5128 O.2 1 UNL1 -0.0848 9 N 4.2669 -0.7573 -0.5279 N.4 1 UNL1 -0.0382 10 N 0.2495 1.3057 0.1501 N.am 1 UNL1 -0.4673 11 N 8.8679 0.7652 0.4308 N.am 1 UNL1 -0.6805 12 N -2.9561 0.9975 0.3388 N.am 1 UNL1 -0.5606 13 N -6.4465 1.3450 0.1093 N.2 1 UNL1 -0.1053 14 N -6.3891 -1.6283 0.3874 N.2 1 UNL1 -0.5183 15 N -4.4433 -1.2564 -0.8515 N.pl3 1 UNL1 -0.5301 16 N -7.0649 -3.8784 0.1511 N.3 1 UNL1 -0.5691 17 C 6.6527 -0.3753 0.4043 C.3 1 UNL1 -0.0265 18 C 4.5052 0.7158 -0.2772 C.3 1 UNL1 -0.1652 19 C 4.4406 -1.5043 0.7766 C.3 1 UNL1 -0.1573 20 C 5.3038 -1.2473 -1.5219 C.3 1 UNL1 -0.1553 21 C 5.8640 0.9425 0.4024 C.3 1 UNL1 -0.2943 22 C 5.8885 -1.3881 1.2779 C.3 1 UNL1 -0.2961 23 C 6.7269 -0.9290 -1.0297 C.3 1 UNL1 -0.3020 24 C 2.8639 -1.0295 -1.1207 C.3 1 UNL1 -0.1089 25 C 8.0606 -0.2123 0.9711 C.2 1 UNL1 0.5563 26 C 1.7729 -0.5022 -0.2777 C.2 1 UNL1 -0.3706 27 C 1.1747 -1.4202 0.7281 C.3 1 UNL1 -0.2769 28 CA 1.2695 0.7405 -0.5495 C.2 1 UNL1 0.1854 29 C -0.5445 0.6287 1.2142 C.3 1 UNL1 -0.0554 30 CA -1.7568 1.5722 0.8610 C.3 1 UNL1 0.0060 31 C -0.8175 2.1809 -0.2608 C.2 1 UNL1 0.5536 32 C 1.9219 1.6373 -1.7058 C.2 1 UNL1 0.7045 33 C -4.1459 1.1906 1.0178 C.2 1 UNL1 0.5776 34 C -5.3811 0.6483 0.3449 C.2 1 UNL1 -0.0386 35 C -5.3846 -0.7684 -0.0632 C.2 1 UNL1 0.3516 36 C -6.2143 -2.8578 -0.1034 C.3 1 UNL1 0.2706 37 C -7.5655 3.3231 0.1284 C.3 1 UNL1 -0.2397 38 H 3.6684 1.1341 0.3378 H 1 UNL1 0.2107 39 H 4.4365 1.2742 -1.2478 H 1 UNL1 0.2181 40 H 4.1498 -2.5654 0.6370 H 1 UNL1 0.1550 41 H 3.7303 -1.0717 1.5197 H 1 UNL1 0.1784 42 H 5.1123 -0.7565 -2.5051 H 1 UNL1 0.1796 43 H 5.1733 -2.3391 -1.6729 H 1 UNL1 0.1566 44 H 5.7237 1.3109 1.4391 H 1 UNL1 0.1677 45 H 6.4051 1.7540 -0.1190 H 1 UNL1 0.1593 46 H 6.4021 -2.3693 1.2691 H 1 UNL1 0.1681 47 H 5.9144 -1.0772 2.3425 H 1 UNL1 0.1757 48 H 7.2163 -0.2044 -1.7077 H 1 UNL1 0.1604 49 H 7.3609 -1.8368 -1.0615 H 1 UNL1 0.1617 50 H 2.8416 -0.5631 -2.1464 H 1 UNL1 0.2093 51 H 2.7806 -2.1270 -1.2743 H 1 UNL1 0.1455 52 H 1.6319 -1.2883 1.7270 H 1 UNL1 0.1414 53 H 1.3058 -2.4828 0.4499 H 1 UNL1 0.1505 54 H -0.1301 0.8182 2.2239 H 1 UNL1 0.1664 55 H 9.7980 0.8890 0.7860 H 1 UNL1 0.3192 56 H 8.5755 1.3834 -0.2920 H 1 UNL1 0.3072 57 HA -1.9696 2.3080 1.6768 H 1 UNL1 0.2030 58 H -2.9076 0.3706 -0.4651 H 1 UNL1 0.3570 59 H -7.6750 3.3444 -0.9598 H 1 UNL1 0.1473 60 H -8.4429 2.8627 0.5931 H 1 UNL1 0.1498 61 H -7.3849 4.3266 0.5322 H 1 UNL1 0.1523 62 H -6.9066 -4.8046 -0.1773 H 1 UNL1 0.3148 63 H -7.8584 -3.7237 0.7510 H 1 UNL1 0.3277 @BOND 1 5 32 ar 2 42 20 1 3 50 24 1 4 48 23 1 5 32 6 ar 6 32 28 1 7 43 20 1 8 20 23 1 9 20 9 1 10 51 24 1 11 39 18 1 12 2 15 1 13 2 36 1 14 24 9 1 15 24 26 1 16 4 31 2 17 49 23 1 18 23 17 1 19 59 37 1 20 15 35 1 21 28 26 2 22 28 10 1 23 9 18 1 24 9 19 1 25 58 12 1 26 56 11 1 27 26 27 1 28 18 38 1 29 18 21 1 30 31 10 am 31 31 30 1 32 62 16 1 33 45 21 1 34 36 16 1 35 36 14 1 36 35 34 1 37 35 14 2 38 13 34 2 39 13 8 1 40 37 8 1 41 37 61 1 42 37 60 1 43 10 29 1 44 16 63 1 45 12 30 1 46 12 33 am 47 34 33 1 48 21 17 1 49 21 44 1 50 17 25 1 51 17 22 1 52 11 55 1 53 11 25 am 54 53 27 1 55 40 19 1 56 27 1 1 57 27 52 1 58 19 22 1 59 19 41 1 60 30 29 1 61 30 57 1 62 1 29 1 63 25 3 2 64 33 7 2 65 29 54 1 66 46 22 1 67 22 47 1