@MOLECULE (2S)-2-amino-3-(2,4-dinitroanilino)propanoic acid 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.6800 -1.2447 0.2306 O.3 1 UNL111 -0.5585 2 OXT -5.2763 0.2750 0.6263 O.2 1 UNL111 -0.4826 3 O -0.7531 -2.3417 0.2097 O.2 1 UNL111 -0.4614 4 O 1.0967 -3.0118 -0.6401 O.2 1 UNL111 -0.3733 5 O 4.9021 1.7523 0.0135 O.2 1 UNL111 -0.4161 6 O 5.0664 -0.3934 -0.0571 O.2 1 UNL111 -0.4013 7 N -1.1682 0.2232 0.3974 N.pl3 1 UNL111 -0.4661 8 N -3.9654 2.1144 -1.1120 N.3 1 UNL111 -0.6182 9 N 0.4090 -2.1430 -0.1358 N.pl3 1 UNL111 0.6624 10 N 4.4102 0.6340 -0.0010 N.pl3 1 UNL111 0.6516 11 C -2.1076 1.3382 0.2815 C.3 1 UNL111 -0.0935 12 CA -3.2850 0.9077 -0.6447 C.3 1 UNL111 -0.0351 13 C 0.1686 0.3353 0.2374 C.ar 1 UNL111 0.3608 14 C 0.9757 -0.8318 0.0369 C.ar 1 UNL111 -0.2916 15 C 0.8301 1.6024 0.2902 C.ar 1 UNL111 -0.3360 16 C 2.3689 -0.7228 -0.0472 C.ar 1 UNL111 0.0747 17 C 2.9717 0.5223 0.0583 C.ar 1 UNL111 -0.2230 18 C 2.1945 1.6927 0.2099 C.ar 1 UNL111 0.0422 19 C -4.2173 -0.0103 0.1420 C.2 1 UNL111 0.5707 20 H -2.4760 1.6229 1.2958 H 1 UNL111 0.1633 21 H -1.6337 2.2512 -0.1557 H 1 UNL111 0.1824 22 HA -2.8799 0.3549 -1.5415 H 1 UNL111 0.1940 23 H -1.5998 -0.7145 0.4294 H 1 UNL111 0.3658 24 H 0.2358 2.5056 0.4175 H 1 UNL111 0.1771 25 H 2.9842 -1.6278 -0.2019 H 1 UNL111 0.2127 26 H 2.7030 2.6653 0.2652 H 1 UNL111 0.1851 27 H1 -4.4389 2.6104 -0.3690 H 1 UNL111 0.2688 28 H2 -4.6297 1.9220 -1.8472 H 1 UNL111 0.2704 29 H -4.2213 -1.9065 0.7358 H 1 UNL111 0.3745 @BOND 1 28 8 1 2 22 12 1 3 8 12 1 4 8 27 1 5 12 19 1 6 12 11 1 7 4 9 2 8 25 16 1 9 21 11 1 10 9 14 1 11 9 3 2 12 6 10 2 13 16 14 ar 14 16 17 ar 15 10 5 2 16 10 17 1 17 14 13 ar 18 17 18 ar 19 19 1 1 20 19 2 2 21 18 26 1 22 18 15 ar 23 1 29 1 24 13 15 ar 25 13 7 1 26 11 7 1 27 11 20 1 28 15 24 1 29 7 23 1