@MOLECULE n-(phenylacetyl)phenylalanine 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4357 0.7788 1.6550 O.3 1 UNL1111111111 -0.5660 2 O -0.9714 0.7896 -2.3337 O.2 1 UNL1111111111 -0.5231 3 OXT -4.7217 0.0052 0.0036 O.2 1 UNL1111111111 -0.4848 4 N -1.3866 0.8996 -0.1094 N.am 1 UNL1111111111 -0.5973 5 CA -2.2846 -0.2462 -0.1498 C.3 1 UNL1111111111 0.0408 6 CB -1.7532 -1.4468 0.6647 C.3 1 UNL1111111111 -0.3237 7 CG -0.3565 -1.8243 0.2738 C.ar 1 UNL1111111111 0.0095 8 C 0.3138 2.3857 -1.0719 C.3 1 UNL1111111111 -0.3775 9 C -0.7109 1.2843 -1.2590 C.2 0 ACE0 0.6073 10 C -3.6233 0.1747 0.4533 C.2 1 UNL1 0.6075 11 C 1.4782 1.8558 -0.2959 C.ar 1 UNL1 0.0076 12 CD1 -0.0218 -2.0229 -1.0670 C.ar 1 UNL1 -0.1606 13 CD2 0.6154 -1.9964 1.2624 C.ar 1 UNL1 -0.1761 14 CE1 1.2747 -2.3904 -1.4158 C.ar 1 UNL1 -0.1358 15 CE2 1.9108 -2.3692 0.9104 C.ar 1 UNL1 -0.1388 16 C 1.5486 2.0434 1.0860 C.ar 1 UNL1 -0.1826 17 C 2.4864 1.1513 -0.9563 C.ar 1 UNL1 -0.1579 18 CZ 2.2424 -2.5671 -0.4283 C.ar 1 UNL1 -0.1617 19 C 2.6204 1.5178 1.8039 C.ar 1 UNL1 -0.1350 20 C 3.5586 0.6315 -0.2353 C.ar 1 UNL1 -0.1300 21 C 3.6253 0.8117 1.1454 C.ar 1 UNL1 -0.1537 22 HA -2.4635 -0.5511 -1.2266 H 1 UNL1 0.2074 23 HB1 -1.8076 -1.2161 1.7504 H 1 UNL1 0.1675 24 HB2 -2.4257 -2.3212 0.5153 H 1 UNL1 0.1730 25 H -1.0840 1.2030 0.8068 H 1 UNL1 0.3244 26 H -0.1448 3.2712 -0.5841 H 1 UNL1 0.1788 27 H 0.6347 2.7465 -2.0774 H 1 UNL1 0.1932 28 HD1 -0.7677 -1.8743 -1.8489 H 1 UNL1 0.1677 29 HD2 0.3677 -1.8380 2.3093 H 1 UNL1 0.1499 30 HE1 1.5318 -2.5366 -2.4635 H 1 UNL1 0.1523 31 HE2 2.6647 -2.5023 1.6834 H 1 UNL1 0.1476 32 H 0.7734 2.6015 1.6056 H 1 UNL1 0.1500 33 H 2.4274 0.9971 -2.0334 H 1 UNL1 0.1625 34 HZ 3.2542 -2.8567 -0.7017 H 1 UNL1 0.1494 35 H 2.6727 1.6597 2.8817 H 1 UNL1 0.1502 36 H 4.3420 0.0799 -0.7514 H 1 UNL1 0.1517 37 H 4.4609 0.4013 1.7081 H 1 UNL1 0.1502 38 H -4.2729 1.0909 2.0780 H 1 UNL1 0.3564 @BOND 1 1 10 1 2 1 38 1 3 2 9 2 4 3 10 2 5 4 5 1 6 4 9 am 7 4 25 1 8 5 6 1 9 5 10 1 10 5 22 1 11 6 7 1 12 6 23 1 13 6 24 1 14 7 12 ar 15 7 13 ar 16 8 9 1 17 8 11 1 18 8 26 1 19 8 27 1 20 11 16 ar 21 11 17 ar 22 12 14 ar 23 12 28 1 24 13 15 ar 25 13 29 1 26 14 18 ar 27 14 30 1 28 15 18 ar 29 15 31 1 30 16 19 ar 31 16 32 1 32 17 20 ar 33 17 33 1 34 18 34 1 35 19 21 ar 36 19 35 1 37 20 21 ar 38 20 36 1 39 21 37 1