@MOLECULE n-(5-fluoro-2,4-dinitrophenyl)-l-alanine 19 17 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 0.9752 2.5852 0.9959 F 1 UNL1 -0.0801 2 O -2.0223 2.6546 -2.3990 O.2 1 UNL1 -0.2877 3 O -3.3016 1.5959 -0.7560 O.2 1 UNL1 -0.3662 4 O 1.5552 -4.1160 -0.7669 O.2 1 UNL1 -0.3425 5 O -0.4497 -3.3464 -0.5394 O.2 1 UNL1 -0.4232 6 O 4.0360 0.3163 -0.3318 O.2 1 UNL1 -0.3643 7 O 3.3446 2.2596 0.3093 O.2 1 UNL1 -0.3864 8 N -2.5740 -0.4298 1.6709 N.pl3 1 UNL1 -0.0258 9 N 0.7702 -3.2126 -0.5506 N.pl3 1 UNL1 0.7026 10 N 3.1762 1.0788 0.0632 N.pl3 1 UNL1 0.6644 11 C -3.5533 -0.9473 1.1057 C.3 1 UNL1 -0.3605 12 C -1.5343 0.2205 1.1922 C.1 1 UNL1 0.2087 13 C 1.2510 -1.9364 -0.2947 C.1 1 UNL1 -0.1560 14 C -0.4601 0.7825 0.9866 C.1 1 UNL1 -0.2566 15 C -4.6278 -1.5574 0.6542 C.3 1 UNL1 0.4846 16 C 1.5937 -0.7970 -0.0481 C.1 1 UNL1 0.1292 17 C 1.8412 0.5425 0.2624 C.2 1 UNL1 -0.2192 18 C 0.8055 1.3067 0.7420 C.2 1 UNL1 0.4249 19 C -2.6707 2.1335 -1.5829 C.1 1 UNL1 0.6541 @BOND 1 2 19 2 2 19 3 2 3 4 9 2 4 9 5 2 5 9 13 1 6 6 10 2 7 13 16 3 8 16 17 1 9 10 17 1 10 10 7 2 11 17 18 2 12 15 11 1 13 18 14 1 14 18 1 1 15 14 12 3 16 11 8 1 17 12 8 1