@MOLECULE (2r)-amino(2-nitrophenyl)acetic acid 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT 1.6491 -1.0846 1.5445 O.3 1 UNL11 -0.5399 2 O 3.2232 0.2522 0.6842 O.2 1 UNL11 -0.5021 3 O -0.9076 -2.1454 -0.9915 O.2 1 UNL11 -0.4017 4 O -2.3585 -1.9157 0.5755 O.2 1 UNL11 -0.3859 5 N 1.9346 0.2288 -1.8438 N.3 1 UNL11 -0.6111 6 N -1.5036 -1.4677 -0.1706 N.pl3 1 UNL11 0.6251 7 C 0.0482 0.5060 -0.3179 C.ar 1 UNL11 0.0511 8 CA 1.2636 -0.3270 -0.6661 C.3 1 UNL11 -0.0235 9 C -1.2198 -0.0382 -0.0836 C.ar 1 UNL11 -0.0702 10 C 0.2027 1.8917 -0.1937 C.ar 1 UNL11 -0.1620 11 C -2.3052 0.7775 0.2625 C.ar 1 UNL11 -0.0927 12 C -0.8747 2.7086 0.1343 C.ar 1 UNL11 -0.0949 13 C 2.1771 -0.3257 0.5633 C.2 1 UNL11 0.5773 14 C -2.1326 2.1521 0.3636 C.ar 1 UNL11 -0.1598 15 HA 0.9792 -1.3979 -0.9037 H 1 UNL11 0.2196 16 H 1.1821 2.3448 -0.3584 H 1 UNL11 0.1691 17 H -3.2854 0.3292 0.4566 H 1 UNL11 0.1824 18 H -0.7332 3.7873 0.2156 H 1 UNL11 0.1588 19 H -2.9749 2.7914 0.6258 H 1 UNL11 0.1634 20 H1 2.5485 -0.4384 -2.2851 H 1 UNL11 0.2692 21 H2 2.4477 1.0741 -1.6448 H 1 UNL11 0.2659 22 HXT 2.1996 -1.1238 2.3690 H 1 UNL11 0.3620 @BOND 1 20 5 1 2 5 21 1 3 5 8 1 4 3 6 2 5 15 8 1 6 8 7 1 7 8 13 1 8 16 10 1 9 7 10 ar 10 7 9 ar 11 10 12 ar 12 6 9 1 13 6 4 2 14 9 11 ar 15 12 18 1 16 12 14 ar 17 11 14 ar 18 11 17 1 19 14 19 1 20 13 2 2 21 13 1 1 22 1 22 1