@MOLECULE n~2~-(trifluoroacetyl)-l-lysyl-n-(4-isopropylphenyl)-l-phenylalaninamide 36 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 2.3464 -5.4156 -0.0504 F 1 UNL1 -0.1678 2 F 3.5053 -4.4105 -1.5162 F 1 UNL1 -0.1685 3 F 1.3957 -4.2117 -1.5175 F 1 UNL1 -0.1778 4 O -0.0198 -1.0819 -1.5663 O.2 1 UNL1 -0.3629 5 O -0.1658 3.3082 -0.0569 O.2 1 UNL1 -0.3715 6 O 3.6903 -2.5630 0.4192 O.2 1 UNL1 -0.3155 7 N 1.5524 0.1762 -0.4521 N.am 1 UNL1 -0.3722 8 N 1.4444 -2.6930 0.8954 N.am 1 UNL1 -0.3898 9 N -1.0245 1.1830 0.2436 N.am 1 UNL1 -0.5243 10 N -4.5626 -0.5016 4.3205 N.1 1 UNL1 -0.1764 11 C 0.5711 -1.7704 0.6579 C.2 1 UNL1 0.2225 12 C -0.5133 -1.5716 1.4888 C.3 1 UNL1 0.0178 13 C -1.5265 -1.3282 2.2242 C.1 1 UNL1 0.0487 14 C 1.3543 1.4578 -0.2270 C.2 1 UNL1 0.1553 15 C 0.5957 -0.8337 -0.5676 C.2 1 UNL1 0.5179 16 C -2.5322 -1.0644 2.9387 C.1 1 UNL1 -0.0021 17 C 2.4172 2.3007 -0.1247 C.1 1 UNL1 0.0317 18 C -0.0130 2.1183 -0.0501 C.2 1 UNL1 0.5385 19 C -3.6217 -0.7613 3.6844 C.1 1 UNL1 0.1386 20 C 3.4525 3.1434 0.0155 C.2 1 UNL1 -0.0306 21 C -6.3468 0.6628 -1.9989 C.2 1 UNL1 -0.8630 22 C 2.6083 -3.0290 0.2139 C.2 1 UNL1 0.4842 23 C -2.2399 1.2434 -0.1500 C.2 1 UNL1 0.4351 24 C -5.2770 1.1183 -1.0852 C.3 1 UNL1 -0.1355 25 C 4.0599 3.8602 -1.0712 C.3 1 UNL1 0.1153 26 C 4.0929 3.4558 1.2300 C.2 1 UNL1 0.0101 27 C -3.3108 0.3171 0.1901 C.2 1 UNL1 -0.1389 28 C -3.0012 2.0947 -1.0560 C.2 1 UNL1 -0.1561 29 C -4.5131 0.2544 -0.1965 C.2 1 UNL1 0.0304 30 C -4.2041 2.0378 -1.4408 C.2 1 UNL1 0.0336 31 C -6.7732 1.4966 -0.9151 C.3 1 UNL1 0.5556 32 C -6.6721 -0.0276 -3.0636 C.2 1 UNL1 0.6219 33 C 2.4525 -4.2746 -0.7169 C.3 1 UNL1 0.4399 34 C 5.1075 4.7037 -0.9481 C.2 1 UNL1 -0.0574 35 C 5.1097 4.2863 1.3414 C.2 1 UNL1 -0.0192 36 C 5.6120 4.9028 0.2693 C.2 1 UNL1 0.0325 @BOND 1 32 21 2 2 21 24 1 3 21 31 1 4 4 15 2 5 3 33 1 6 2 33 1 7 30 24 1 8 30 28 2 9 24 31 1 10 24 29 1 11 25 34 1 12 25 20 1 13 28 23 1 14 34 36 2 15 33 1 1 16 33 22 1 17 15 7 am 18 15 11 1 19 7 14 1 20 14 17 2 21 14 18 1 22 29 27 2 23 23 27 1 24 23 9 2 25 17 20 2 26 5 18 2 27 18 9 1 28 20 26 1 29 22 6 2 30 22 8 1 31 36 35 1 32 11 8 2 33 11 12 1 34 26 35 2 35 12 13 1 36 13 16 3 37 16 19 1 38 19 10 3