@MOLECULE n~2~-(trifluoroacetyl)-l-lysyl-n-(4-isopropylphenyl)-l-leucinamide 33 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -5.7739 2.2489 0.2454 F 1 UNL1 -0.1720 2 F -6.5869 0.2937 0.3664 F 1 UNL1 -0.1685 3 F -5.1243 0.7427 -1.1048 F 1 UNL1 -0.1632 4 O -2.9405 -0.5736 -1.6421 O.2 1 UNL1 -0.3307 5 O 0.1294 -0.1450 -1.6975 O.2 1 UNL1 -0.4067 6 O -4.6252 -0.1447 2.1207 O.2 1 UNL1 -0.3182 7 N -1.5971 -1.6710 -0.1442 N.am 1 UNL1 -0.3729 8 N -3.1093 1.1209 0.9490 N.am 1 UNL1 -0.3801 9 N 1.9257 -1.4907 -1.2651 N.am 1 UNL1 -0.4300 10 N 3.5331 3.6889 -0.4352 N.1 1 UNL1 -0.2285 11 C -0.3442 -2.0428 -0.3622 C.2 1 UNL1 0.0864 12 C 0.1416 -3.2019 0.1212 C.1 1 UNL1 0.0570 13 C 0.7812 -4.3378 0.4961 C.2 1 UNL1 -0.6639 14 C -2.1382 0.7231 0.1935 C.2 1 UNL1 0.2074 15 C -0.9666 1.4494 0.0831 C.3 1 UNL1 0.0209 16 C 0.1344 2.0795 -0.0399 C.1 1 UNL1 0.0584 17 C -2.2199 -0.5432 -0.6868 C.2 1 UNL1 0.5082 18 C 0.5796 -1.1228 -1.1529 C.2 1 UNL1 0.5386 19 C 1.2765 -4.8361 1.6882 C.3 1 UNL1 0.3739 20 C 1.1808 -5.4824 -0.1793 C.3 1 UNL1 0.4007 21 C 1.2444 2.6688 -0.1706 C.1 1 UNL1 -0.0138 22 C 2.4662 3.2341 -0.3165 C.1 1 UNL1 0.1652 23 C 2.8959 -0.9416 -0.6502 C.2 1 UNL1 0.3791 24 C -4.3486 0.5245 1.1693 C.2 1 UNL1 0.4839 25 C 6.3174 1.6898 0.6148 C.2 1 UNL1 -0.8668 26 C 5.3913 0.5349 0.6634 C.3 1 UNL1 -0.1315 27 C 4.3255 -1.1307 -0.8353 C.2 1 UNL1 -0.1092 28 C 2.9683 0.0798 0.3952 C.2 1 UNL1 -0.2020 29 C 5.3169 -0.5202 -0.3413 C.2 1 UNL1 0.0183 30 C 3.9629 0.6636 0.9095 C.2 1 UNL1 0.0424 31 C -5.4597 0.9627 0.1610 C.3 1 UNL1 0.4332 32 C 6.5383 0.7692 1.6788 C.3 1 UNL1 0.5236 33 C 6.6410 2.8119 0.0090 C.2 1 UNL1 0.6606 @BOND 1 5 18 2 2 4 17 2 3 9 18 1 4 9 23 2 5 18 11 1 6 3 31 1 7 27 23 1 8 27 29 2 9 17 7 am 10 17 14 1 11 23 28 1 12 10 22 3 13 11 7 1 14 11 12 2 15 29 26 1 16 22 21 1 17 20 13 1 18 21 16 3 19 16 15 1 20 33 25 2 21 15 14 1 22 12 13 2 23 31 1 1 24 31 2 1 25 31 24 1 26 14 8 2 27 28 30 2 28 13 19 1 29 25 26 1 30 25 32 1 31 26 30 1 32 26 32 1 33 8 24 1 34 24 6 2