@MOLECULE n-[(trans-4-isopropylcyclohexyl)carbonyl]-d-(2,3,4,5,6-~2~h_5_)phenylalanine 50 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA 2.8473 -0.9487 0.1941 C.3 1 UNL1 0.0381 2 C -0.9345 -0.6213 -0.1701 C.3 1 UNL1 -0.1806 3 C -3.8703 -0.3698 0.1423 C.3 1 UNL1 -0.1064 4 CD2 2.4148 1.9831 1.0635 C.ar 1 UNL1 -0.1507 5 CE2 1.5902 3.0971 1.1967 C.ar 1 UNL1 -0.1345 6 CZ 1.1081 3.7509 0.0636 C.ar 1 UNL1 -0.1636 7 CE1 1.4585 3.2916 -1.2041 C.ar 1 UNL1 -0.1451 8 CD1 2.2826 2.1765 -1.3414 C.ar 1 UNL1 -0.1772 9 CB 3.6026 0.2865 -0.3568 C.3 1 UNL1 -0.3206 10 C -6.1950 -1.3827 0.1294 C.3 1 UNL1 -0.4557 11 C -5.9443 1.0838 -0.1456 C.3 1 UNL1 -0.4553 12 H 1.3866 -1.1464 -1.3204 H 1 UNL1 0.3226 13 CG 2.7583 1.5157 -0.2074 C.ar 1 UNL1 0.0141 14 O 3.4385 -2.8380 -1.2617 O.2 1 UNL1 -0.4980 15 O 0.6020 -0.5363 1.6912 O.2 1 UNL1 -0.5306 16 C -1.5822 0.7051 0.2553 C.3 1 UNL1 -0.2706 17 C -2.9979 0.8137 -0.3195 C.3 1 UNL1 -0.2757 18 C -3.2028 -1.6903 -0.2911 C.3 1 UNL1 -0.2778 19 C -1.7915 -1.8078 0.2924 C.3 1 UNL1 -0.2612 20 OXT 4.5451 -2.5164 0.6515 O.3 1 UNL1 -0.5560 21 C 3.5939 -2.1969 -0.2583 C.2 1 UNL1 0.6076 22 C 0.4200 -0.7147 0.5059 C.2 0 ACE0 0.5846 23 HXT 5.0675 -3.3238 0.4202 H 1 UNL1 0.3568 24 C -5.2994 -0.2761 -0.4469 C.3 1 UNL1 -0.0836 25 N 1.4889 -1.0361 -0.3232 N.am 1 UNL1 -0.6152 26 HD1 2.5495 1.8229 -2.3345 H 1 UNL1 0.1500 27 HE1 1.0876 3.8035 -2.0896 H 1 UNL1 0.1474 28 HZ 0.4608 4.6185 0.1696 H 1 UNL1 0.1500 29 HE2 1.3154 3.4516 2.1887 H 1 UNL1 0.1520 30 HD2 2.7696 1.4632 1.9530 H 1 UNL1 0.1626 31 HA 2.8189 -0.9037 1.3260 H 1 UNL1 0.2119 32 H -0.8431 -0.6417 -1.2814 H 1 UNL1 0.1508 33 H -3.9397 -0.3480 1.2548 H 1 UNL1 0.1391 34 HB1 4.5624 0.4062 0.1905 H 1 UNL1 0.1715 35 HB2 3.8863 0.1253 -1.4169 H 1 UNL1 0.1602 36 H -1.6107 0.7704 1.3627 H 1 UNL1 0.1619 37 H -0.9639 1.5603 -0.0778 H 1 UNL1 0.1421 38 H -2.9628 0.8512 -1.4231 H 1 UNL1 0.1362 39 H -3.4477 1.7700 0.0068 H 1 UNL1 0.1380 40 H -3.8091 -2.5524 0.0430 H 1 UNL1 0.1366 41 H -3.1674 -1.7505 -1.3940 H 1 UNL1 0.1368 42 H -1.3273 -2.7632 -0.0150 H 1 UNL1 0.1400 43 H -1.8360 -1.8317 1.4005 H 1 UNL1 0.1577 44 H -5.2369 -0.4035 -1.5534 H 1 UNL1 0.1284 45 H -6.2415 -1.3289 1.2221 H 1 UNL1 0.1463 46 H -7.2198 -1.2985 -0.2482 H 1 UNL1 0.1430 47 H -5.8345 -2.3803 -0.1404 H 1 UNL1 0.1415 48 H -5.8830 1.3281 0.9200 H 1 UNL1 0.1463 49 H -5.4644 1.8923 -0.7057 H 1 UNL1 0.1408 50 H -7.0044 1.0886 -0.4230 H 1 UNL1 0.1435 @BOND 1 26 8 1 2 27 7 1 3 44 24 1 4 38 17 1 5 35 9 1 6 41 18 1 7 8 7 ar 8 8 13 ar 9 12 25 1 10 32 2 1 11 14 21 2 12 7 6 ar 13 49 11 1 14 24 11 1 15 24 10 1 16 24 3 1 17 50 11 1 18 9 13 1 19 9 34 1 20 9 1 1 21 25 1 1 22 25 22 am 23 17 39 1 24 17 3 1 25 17 16 1 26 18 40 1 27 18 3 1 28 18 19 1 29 21 1 1 30 21 20 1 31 46 10 1 32 13 4 ar 33 2 16 1 34 2 19 1 35 2 22 1 36 11 48 1 37 47 10 1 38 37 16 1 39 42 19 1 40 6 28 1 41 6 5 ar 42 10 45 1 43 3 33 1 44 1 31 1 45 16 36 1 46 19 43 1 47 23 20 1 48 22 15 2 49 4 5 ar 50 4 30 1 51 5 29 1