@MOLECULE 3-{[2-amino-1-(4-azido-2-nitrophenyl)ethyl]disulfanyl}-1-(propionyloxy)-2,5-pyrrolidinedione 29 28 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.4347 1.2633 1.5805 S.3 1 UNL1 0.1174 2 S -0.5609 1.7844 1.1440 S.3 1 UNL1 0.1128 3 O -2.6543 2.8674 -2.3213 O.2 1 UNL1 -0.0146 4 O -1.7209 0.0984 -1.5585 O.2 1 UNL1 -0.3684 5 O -6.8267 -0.3800 0.4943 O.3 1 UNL1 -0.2207 6 O 2.9939 -2.8033 -0.5900 O.2 1 UNL1 -0.3132 7 O 1.0908 -2.2699 0.2724 O.2 1 UNL1 -0.4362 8 O -0.3669 -2.1996 -2.0104 O.3 2 UNL2 -0.2518 9 N -3.1570 1.8165 -2.1626 N.am 1 UNL1 -0.0007 10 N -0.3371 -1.6059 2.5762 N.1 1 UNL1 -0.1436 11 N 2.2298 -2.0031 -0.0882 N.pl3 1 UNL1 0.6318 12 N 5.7697 1.4614 -0.3169 N.2 1 UNL1 -0.3546 13 N 6.7371 0.6953 -0.0081 N.2 1 UNL1 0.4289 14 N 7.7341 0.2193 0.2171 N.2 1 UNL1 -0.0479 15 C -3.2861 0.7859 0.1054 C.3 1 UNL1 0.0626 16 C -4.5182 0.3887 0.2239 C.1 1 UNL1 -0.4950 17 C 0.4774 0.3465 1.1168 C.3 1 UNL1 -0.0402 18 C -2.5824 0.8556 -1.2053 C.2 1 UNL1 0.3965 19 C -5.7317 -0.0214 0.3676 C.1 1 UNL1 0.5569 20 C 1.6312 0.4412 0.4319 C.ar 1 UNL1 0.0536 21 C 0.0387 -0.7484 1.8951 C.1 1 UNL1 0.0850 22 C 2.6819 -0.6392 0.1095 C.ar 1 UNL1 -0.0012 23 C 2.1834 1.6099 -0.1553 C.ar 1 UNL1 -0.0268 24 C 3.9110 -0.2412 -0.1884 C.ar 1 UNL1 -0.2305 25 C 3.3493 1.8501 -0.5166 C.ar 1 UNL1 -0.0787 26 C 4.4848 1.0031 -0.3739 C.ar 1 UNL1 0.3284 27 C -1.2575 -2.4404 -1.3171 C.1 2 UNL2 0.6953 28 C -2.2794 -2.7278 -0.5753 C.1 2 UNL2 -0.8626 29 C -3.2671 -3.0346 0.1664 C.3 2 UNL2 0.4177 @BOND 1 3 9 2 2 9 18 1 3 8 27 1 4 4 18 2 5 27 28 3 6 18 15 1 7 6 11 2 8 28 29 1 9 25 26 ar 10 25 23 ar 11 26 12 1 12 26 24 ar 13 12 13 2 14 24 22 ar 15 23 20 ar 16 11 22 1 17 11 7 2 18 13 14 2 19 15 16 1 20 15 1 1 21 22 20 ar 22 16 19 3 23 19 5 1 24 20 17 1 25 17 2 1 26 17 21 1 27 2 1 1 28 21 10 3