@MOLECULE (3r)-4-{[(2-aminoethyl)carbamoyl]oxy}-n-(2-formyl-3-indolizinyl)-3-sulfino-d-valine 29 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.9500 2.6109 0.2381 C.2 1 UNL1 0.0582 2 C 6.3554 1.6234 0.8818 C.3 1 UNL1 -0.0759 3 C 5.7501 0.4233 1.0502 C.2 1 UNL1 0.0070 4 C 4.7424 -0.2129 0.7406 C.1 1 UNL1 -0.0708 5 C 3.5325 -0.6625 0.2278 C.1 1 UNL1 -0.3281 6 C 2.6615 0.2218 -0.5662 C.2 1 UNL1 0.4424 7 C 3.8300 2.2194 -0.7744 C.3 1 UNL1 0.1707 8 C 4.8444 2.8753 -0.4931 C.2 1 UNL1 -0.1198 9 C 3.1452 -1.9387 0.4330 C.1 1 UNL1 0.6152 10 C 0.3105 -0.0198 -1.0269 C.2 1 UNL1 0.2918 11 C -0.2456 1.3149 -0.4964 C.2 1 UNL1 0.4756 12 C -0.8372 -0.7371 -1.5251 C.2 1 UNL1 -0.8669 13 C -0.9205 -1.9552 -2.0780 C.3 1 UNL1 0.7127 14 C -2.0252 0.1282 -1.3271 C.2 1 UNL1 0.3688 15 C -4.3489 -0.5037 -1.4280 C.1 1 UNL1 0.7064 16 N 2.7775 1.4522 -1.0032 N.2 1 UNL1 -0.3838 17 N 1.5037 -0.4782 -0.9986 N.2 1 UNL1 -0.4614 18 N -5.9233 2.1584 -0.2666 N.1 2 UNL2 -0.1175 19 O 2.8717 -3.0420 0.5930 O.2 1 UNL1 -0.1711 20 O 0.2120 2.2357 0.0806 O.2 1 UNL1 -0.2629 21 O -1.6491 1.2452 -0.7694 O.3 1 UNL1 -0.3933 22 O -1.2582 -3.0402 -0.0512 O.2 2 UNL2 -0.7540 23 O 0.4003 -2.2501 1.6612 O.2 2 UNL2 -0.7006 24 O -4.4156 -0.5523 -0.2581 O.2 1 UNL1 -0.3945 25 O -4.3822 -0.5287 -2.5970 O.2 1 UNL1 -0.3332 26 S -0.7946 -2.9338 1.2975 S.3 2 UNL2 1.4677 27 C -5.7690 2.1378 0.8803 C.1 2 UNL2 0.1229 28 C -5.6039 2.1130 2.2579 C.1 2 UNL2 0.1191 29 N -5.4752 2.0941 3.4075 N.1 2 UNL2 -0.1244 @BOND 1 25 15 2 2 13 12 1 3 12 14 2 4 12 10 1 5 15 24 2 6 14 21 1 7 10 17 2 8 10 11 1 9 16 7 1 10 16 6 2 11 17 6 1 12 7 8 1 13 21 11 1 14 6 5 1 15 11 20 2 16 8 1 2 17 18 27 3 18 22 26 2 19 5 9 2 20 5 4 2 21 1 2 1 22 9 19 2 23 4 3 2 24 27 28 1 25 2 3 1 26 26 23 2 27 28 29 3