@MOLECULE (3r)-3-amino-3-(2-nitrophenyl)propanoic acid 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.7834 -0.4244 -0.5624 O.3 1 UNL111 -0.4129 2 O -2.0277 0.2393 -1.7646 O.2 1 UNL111 -0.3612 3 O 2.9622 0.9379 -1.3288 O.2 1 UNL111 -0.1796 4 O 1.8322 2.0241 0.1398 O.2 1 UNL111 -0.2700 5 N -0.3267 1.6285 1.9627 N.3 1 UNL111 -0.9672 6 N 2.1134 0.9931 -0.4578 N.pl3 1 UNL111 0.0255 7 C -0.6552 1.0526 0.6325 C.3 1 UNL111 0.1271 8 C 0.1444 -0.2284 0.4821 C.ar 1 UNL111 -0.1435 9 C -2.1831 0.8282 0.5934 C.3 1 UNL111 -0.5501 10 C 1.4310 -0.2345 -0.0766 C.ar 1 UNL111 0.3760 11 C -0.3866 -1.4507 0.9027 C.ar 1 UNL111 -0.1248 12 C 2.1349 -1.4282 -0.2792 C.ar 1 UNL111 -0.3896 13 C 0.3143 -2.6399 0.7238 C.ar 1 UNL111 -0.1862 14 C -2.5924 0.2163 -0.7040 C.2 1 UNL111 0.3057 15 C 1.5709 -2.6334 0.1187 C.ar 1 UNL111 -0.1147 16 H -0.3999 1.7525 -0.2163 H 1 UNL111 0.1902 17 H -2.5182 0.2189 1.4635 H 1 UNL111 0.3172 18 H -2.7143 1.7976 0.7291 H 1 UNL111 0.2780 19 H -1.3628 -1.4790 1.3907 H 1 UNL111 0.2221 20 H -0.7265 2.5494 2.0719 H 1 UNL111 0.3679 21 H 0.6774 1.7115 2.0676 H 1 UNL111 0.4468 22 H 3.1245 -1.4079 -0.7484 H 1 UNL111 0.2840 23 H -0.1235 -3.5816 1.0578 H 1 UNL111 0.2175 24 H 2.1097 -3.5673 -0.0371 H 1 UNL111 0.2035 25 H -4.1150 -0.8342 -1.3989 H 1 UNL111 0.3385 @BOND 1 2 14 2 2 25 1 1 3 3 6 2 4 22 12 1 5 14 1 1 6 14 9 1 7 6 10 1 8 6 4 2 9 12 10 ar 10 12 15 ar 11 16 7 1 12 10 8 ar 13 24 15 1 14 15 13 ar 15 8 7 1 16 8 11 ar 17 9 7 1 18 9 18 1 19 9 17 1 20 7 5 1 21 13 11 ar 22 13 23 1 23 11 19 1 24 5 21 1 25 5 20 1