@MOLECULE n-{[1-(2-nitrophenyl)ethoxy]carbonyl}-l-serine 21 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.0937 0.5961 -1.8528 C.2 1 UNL1 0.4189 2 C 1.1999 1.7576 1.3685 C.1 1 UNL1 0.5428 3 O 1.4251 2.8786 1.4850 O.2 1 UNL1 -0.1506 4 C 0.3032 2.3425 -1.3593 C.2 2 UNL2 0.4061 5 O -0.0662 2.4917 -2.4256 O.2 2 UNL2 -0.4140 6 N -2.7164 2.7607 0.9577 N.1 1 UNL1 -0.2224 7 C -0.3519 -0.0345 0.9569 C.2 1 UNL1 0.0124 8 C -3.4208 -1.3329 0.2217 C.1 1 UNL1 0.5424 9 O -4.4623 -1.7653 -0.0281 O.2 1 UNL1 -0.1970 10 C -0.2039 -1.9030 -3.1086 C.2 3 UNL3 0.4879 11 O -0.3966 -2.5416 0.5760 O.2 1 UNL1 -0.3601 12 O 0.2203 -1.0117 -2.5343 O.2 3 UNL3 -0.4856 13 C 0.9445 0.4386 1.2487 C.2 1 UNL1 -0.2149 14 C -2.2205 1.7157 0.8868 C.1 1 UNL1 0.1199 15 C -1.6226 0.4573 0.8022 C.2 1 UNL1 -0.0159 16 C -2.2309 -0.8609 0.4986 C.2 1 UNL1 -0.5206 17 C -0.8586 -1.4572 0.6583 C.2 1 UNL1 0.5535 18 C 2.0044 -0.4605 1.4119 C.3 1 UNL1 -0.2073 19 N 2.8097 -1.2853 1.5437 N.4 1 UNL1 0.3824 20 O 3.6769 -2.0810 1.6831 O.3 1 UNL1 -0.2653 21 O 2.7967 -0.2074 -2.2469 O.2 1 UNL1 -0.4128 @BOND 1 10 12 2 2 5 4 2 3 21 1 2 4 9 8 2 5 8 16 2 6 16 17 1 7 16 15 1 8 11 17 2 9 17 7 1 10 15 14 1 11 15 7 2 12 14 6 3 13 7 13 1 14 13 2 2 15 13 18 1 16 2 3 2 17 18 19 1 18 19 20 1