@MOLECULE n-[(trans-4-isopropylcyclohexyl)carbonyl]-l-phenylalanine 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5842 0.5307 1.6926 O.2 1 UNL111111111 -0.5199 2 O 3.4573 2.6700 -1.3010 O.3 1 UNL111111111 -0.5667 3 OXT 4.5283 2.6406 0.6552 O.2 1 UNL111111111 -0.4875 4 N 1.4854 1.1567 -0.2826 N.am 1 UNL111111111 -0.6136 5 C -3.8593 0.3094 0.1446 C.3 1 UNL111111111 -0.1067 6 C -3.2805 1.7233 -0.0651 C.3 1 UNL111111111 -0.2788 7 C -2.9360 -0.7141 -0.5450 C.3 1 UNL111111111 -0.2754 8 C -0.9498 0.7826 -0.1539 C.3 1 UNL111111111 -0.1809 9 C -1.8631 1.8196 0.5134 C.3 1 UNL111111111 -0.2606 10 C -1.5201 -0.6332 0.0305 C.3 1 UNL111111111 -0.2731 11 C -5.3006 0.2034 -0.4106 C.3 1 UNL111111111 -0.0839 12 C 0.4073 0.8046 0.5258 C.2 0 ACE0 0.5795 13 C -5.8883 -1.1887 -0.1320 C.3 1 UNL1 -0.4552 14 C -6.2182 1.2575 0.2245 C.3 1 UNL1 -0.4551 15 CA 2.8412 0.9279 0.1942 C.3 1 UNL1 0.0432 16 CB 3.5162 -0.2649 -0.5288 C.3 1 UNL1 -0.3256 17 C 3.6986 2.1608 -0.0658 C.2 1 UNL1 0.6070 18 CG 2.7228 -1.5140 -0.2993 C.ar 1 UNL1 0.0178 19 CD1 2.8637 -2.2313 0.8914 C.ar 1 UNL1 -0.1557 20 CD2 1.8177 -1.9477 -1.2697 C.ar 1 UNL1 -0.1763 21 CE1 2.0936 -3.3711 1.1093 C.ar 1 UNL1 -0.1307 22 CE2 1.0479 -3.0871 -1.0466 C.ar 1 UNL1 -0.1472 23 CZ 1.1828 -3.7980 0.1438 C.ar 1 UNL1 -0.1575 24 H -3.8837 0.0928 1.2387 H 1 UNL1 0.1407 25 H -3.9242 2.4770 0.4241 H 1 UNL1 0.1378 26 H -3.2752 1.9750 -1.1406 H 1 UNL1 0.1352 27 H -2.9199 -0.5375 -1.6354 H 1 UNL1 0.1351 28 H -3.3283 -1.7383 -0.4055 H 1 UNL1 0.1376 29 H -0.8729 1.0097 -1.2425 H 1 UNL1 0.1483 30 H -1.8852 1.6517 1.6100 H 1 UNL1 0.1604 31 H -1.4593 2.8386 0.3703 H 1 UNL1 0.1382 32 H -0.8619 -1.3809 -0.4519 H 1 UNL1 0.1416 33 H -1.5291 -0.8974 1.1089 H 1 UNL1 0.1628 34 H -5.2749 0.3674 -1.5135 H 1 UNL1 0.1277 35 H -5.3540 -1.9735 -0.6771 H 1 UNL1 0.1404 36 H -6.9383 -1.2434 -0.4397 H 1 UNL1 0.1431 37 H -5.8459 -1.4342 0.9352 H 1 UNL1 0.1470 38 H -6.1622 1.2295 1.3180 H 1 UNL1 0.1470 39 H -7.2646 1.0912 -0.0548 H 1 UNL1 0.1436 40 H -5.9583 2.2702 -0.0993 H 1 UNL1 0.1408 41 H 1.3780 1.3495 -1.2666 H 1 UNL1 0.3201 42 HA 2.8191 0.7347 1.3121 H 1 UNL1 0.2116 43 HB1 3.6121 -0.0482 -1.6124 H 1 UNL1 0.1643 44 HB2 4.5584 -0.3856 -0.1625 H 1 UNL1 0.1683 45 HD1 3.5654 -1.8951 1.6528 H 1 UNL1 0.1570 46 HD2 1.7107 -1.3964 -2.2005 H 1 UNL1 0.1482 47 H 3.9859 3.4806 -1.5052 H 1 UNL1 0.3574 48 HE1 2.1983 -3.9274 2.0392 H 1 UNL1 0.1505 49 HE2 0.3400 -3.4200 -1.8025 H 1 UNL1 0.1478 50 HZ 0.5777 -4.6847 0.3198 H 1 UNL1 0.1503 @BOND 1 1 12 2 2 2 17 1 3 2 47 1 4 3 17 2 5 4 12 am 6 4 15 1 7 4 41 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 1 20 8 12 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 14 1 28 11 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 17 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 ar 42 18 20 ar 43 19 21 ar 44 19 45 1 45 20 22 ar 46 20 46 1 47 21 23 ar 48 21 48 1 49 22 23 ar 50 22 49 1 51 23 50 1