@MOLECULE (3s,4s)-3-(carboxymethyl)-4-(2-hydroxyphenyl)-l-proline 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6469 0.3909 -1.4548 O.3 1 UNL111111111 -0.5607 2 OXT 4.2128 -0.3509 0.5726 O.2 1 UNL111111111 -0.4987 3 O -2.3898 0.4965 1.8637 O.3 1 UNL111111111 -0.4747 4 O -1.0875 2.8849 -0.8879 O.3 1 UNL111111111 -0.5645 5 O 0.2315 2.9233 0.9079 O.2 1 UNL111111111 -0.5018 6 N 1.9140 -2.0780 0.4938 N.3 1 UNL111111111 -0.5265 7 C 1.0159 0.1981 0.2957 C.3 1 UNL111111111 -0.1190 8 C -0.0574 -0.6685 1.0109 C.3 1 UNL111111111 -0.1298 9 CA 1.9912 -0.8437 -0.3197 C.3 1 UNL111111111 -0.0354 10 C 0.6316 -2.0421 1.2447 C.3 1 UNL111111111 -0.1177 11 C 0.4998 1.1672 -0.7622 C.3 1 UNL111111111 -0.3677 12 C -1.3311 -0.8121 0.2418 C.ar 1 UNL111111111 -0.1123 13 C 3.3943 -0.2814 -0.3058 C.2 1 UNL111111111 0.6063 14 C -2.5044 -0.1957 0.7005 C.ar 1 UNL111111111 0.2722 15 C -1.4123 -1.5465 -0.9422 C.ar 1 UNL111111111 -0.0993 16 C -0.0863 2.3813 -0.1169 C.2 1 UNL111111111 0.6530 17 C -3.7174 -0.2805 0.0161 C.ar 1 UNL111111111 -0.3002 18 C -2.6139 -1.6441 -1.6439 C.ar 1 UNL111111111 -0.2219 19 C -3.7603 -1.0114 -1.1676 C.ar 1 UNL111111111 -0.0721 20 H 1.5531 0.7864 1.0873 H 1 UNL111111111 0.1750 21 H -0.2779 -0.1989 2.0058 H 1 UNL111111111 0.1773 22 HA 1.6908 -1.1162 -1.3672 H 1 UNL111111111 0.1838 23 H 0.7897 -2.2286 2.3236 H 1 UNL111111111 0.1335 24 H 0.0062 -2.8797 0.8659 H 1 UNL111111111 0.1568 25 H 2.7140 -2.1543 1.1258 H 1 UNL111111111 0.2731 26 H 1.3325 1.4868 -1.4357 H 1 UNL111111111 0.1967 27 H -0.2414 0.6846 -1.4402 H 1 UNL111111111 0.1972 28 H -0.5221 -2.0522 -1.3233 H 1 UNL111111111 0.1656 29 H -4.6050 0.2141 0.3944 H 1 UNL111111111 0.1613 30 H -2.6552 -2.2170 -2.5667 H 1 UNL111111111 0.1551 31 H 4.5517 0.7917 -1.4890 H 1 UNL111111111 0.3609 32 H -4.6951 -1.0880 -1.7219 H 1 UNL111111111 0.1495 33 H -3.2392 0.9240 2.1311 H 1 UNL111111111 0.3318 34 H -1.5025 3.6991 -0.5130 H 1 UNL111111111 0.3532 @BOND 1 1 13 1 2 1 31 1 3 2 13 2 4 3 14 1 5 3 33 1 6 4 16 1 7 4 34 1 8 5 16 2 9 6 9 1 10 6 10 1 11 6 25 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 20 1 16 8 10 1 17 8 12 1 18 8 21 1 19 9 13 1 20 9 22 1 21 10 23 1 22 10 24 1 23 11 16 1 24 11 26 1 25 11 27 1 26 12 14 ar 27 12 15 ar 28 14 17 ar 29 15 18 ar 30 15 28 1 31 17 19 ar 32 17 29 1 33 18 19 ar 34 18 30 1 35 19 32 1