@MOLECULE (3r)-4-{[(2-aminoethyl)carbamoyl]oxy}-n-(2-formyl-3-indolizinyl)-3-sulfino-d-valine 29 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.6245 1.3322 0.0888 C.ar 1 UNL1 -0.0824 2 C 5.0290 2.4574 0.1669 C.ar 1 UNL1 -0.0613 3 C 3.6880 2.5966 0.0538 C.ar 1 UNL1 -0.0715 4 C 2.6633 3.6139 0.0256 C.ar 1 UNL1 0.2395 5 C 1.4170 2.8808 -0.1605 C.ar 1 UNL1 -0.5526 6 C 1.6333 1.4376 -0.1742 C.ar 1 UNL1 0.3984 7 C 3.8366 0.1559 -0.3251 C.ar 1 UNL1 0.2362 8 C 5.2954 0.0341 -0.1380 C.ar 1 UNL1 0.0029 9 C 0.2672 3.5557 -0.2600 C.1 1 UNL1 0.6596 10 C 1.0310 -0.8441 0.1368 C.2 1 UNL1 0.0090 11 C 2.1907 -1.4895 -0.1843 C.2 1 UNL1 0.2339 12 C -0.0485 -1.5770 0.7796 C.2 1 UNL1 -0.5013 13 C -0.6415 -3.9012 -2.5674 C.2 1 UNL1 0.4621 14 C -1.3254 -1.2578 0.6157 C.1 1 UNL1 0.5809 15 C -3.3108 1.9835 0.1795 C.2 2 UNL2 0.4907 16 N 3.0932 1.2801 -0.1744 N.ar 1 UNL1 -0.3046 17 N 0.7619 0.5091 -0.0661 N.2 1 UNL1 -0.3806 18 N -6.0667 -0.0092 0.2807 N.1 2 UNL2 -0.1016 19 O -0.6576 4.2254 -0.3632 O.2 1 UNL1 -0.1530 20 O 3.2239 -0.9226 -0.9009 O.3 1 UNL1 -0.2429 21 O 2.5506 -2.7751 0.0778 O.2 1 UNL1 -0.0123 22 O -1.4481 -4.0120 -1.7679 O.2 1 UNL1 -0.4621 23 O 1.3950 -3.5828 0.3828 O.3 1 UNL1 -0.1821 24 O -2.4367 -0.9673 0.5221 O.2 1 UNL1 -0.1915 25 O -2.2018 2.2584 0.1869 O.2 2 UNL2 -0.4906 26 S 0.5181 -2.9526 1.6751 S.3 1 UNL1 0.3757 27 C -7.1496 0.3597 0.1100 C.1 2 UNL2 0.1090 28 C -8.4506 0.8011 -0.0882 C.1 2 UNL2 0.1098 29 N -9.5356 1.1666 -0.2540 N.1 2 UNL2 -0.1173 @BOND 1 13 22 2 2 20 7 1 3 20 11 1 4 19 9 2 5 7 16 ar 6 7 8 ar 7 9 5 2 8 29 28 3 9 11 21 1 10 11 10 2 11 16 6 ar 12 16 3 ar 13 6 5 ar 14 6 17 2 15 5 4 ar 16 8 1 ar 17 28 27 1 18 17 10 1 19 4 3 ar 20 3 2 ar 21 21 23 1 22 1 2 ar 23 27 18 3 24 10 12 1 25 15 25 2 26 23 26 1 27 24 14 2 28 14 12 2 29 12 26 1