@MOLECULE (betas)-beta-methyl-d-tryptophan 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4940 0.7493 2.0234 O.3 1 UNL1111111111 -0.4673 2 OXT 1.7690 2.2121 0.3600 O.2 1 UNL1111111111 -0.3411 3 N -1.4927 -1.6330 1.2432 N.ar 1 UNL1111111111 -0.6020 4 N 3.6416 0.2764 -0.7316 N.3 1 UNL1111111111 -0.9993 5 C 1.3552 -0.6610 -0.9378 C.3 1 UNL1111111111 -0.0179 6 C 0.0838 -0.8553 -0.2024 C.ar 1 UNL1111111111 -0.1897 7 CA 2.4501 -0.1173 0.0294 C.3 1 UNL1111111111 0.1953 8 C -1.1305 -0.1182 -0.4279 C.ar 1 UNL1111111111 -0.0111 9 C 1.8280 -1.9751 -1.5685 C.3 1 UNL1111111111 -0.9042 10 C -2.1001 -0.6245 0.4951 C.ar 1 UNL1111111111 0.2716 11 C -0.1691 -1.7638 0.8143 C.ar 1 UNL1111111111 -0.0488 12 C -1.4956 0.9120 -1.3019 C.ar 1 UNL1111111111 -0.1932 13 C 1.8670 1.0849 0.7667 C.2 1 UNL1111111111 0.1788 14 C -3.4066 -0.1214 0.5523 C.ar 1 UNL1111111111 -0.3983 15 C -2.7862 1.4045 -1.2457 C.ar 1 UNL1111111111 -0.2469 16 C -3.7300 0.8934 -0.3282 C.ar 1 UNL1111111111 -0.1201 17 H 1.2042 0.0908 -1.7571 H 1 UNL1111111111 0.2189 18 HA 2.7361 -0.9185 0.7610 H 1 UNL1111111111 0.2115 19 H 1.1003 -2.3387 -2.3025 H 1 UNL1111111111 0.2732 20 H 2.7899 -1.8363 -2.0820 H 1 UNL1111111111 0.2765 21 H 1.9673 -2.7620 -0.8213 H 1 UNL1111111111 0.2498 22 H 0.4897 -2.4825 1.2640 H 1 UNL1111111111 0.2328 23 H -1.9211 -2.1500 1.9731 H 1 UNL1111111111 0.4573 24 H -0.7692 1.3142 -2.0042 H 1 UNL1111111111 0.1974 25 H1 4.3985 0.5715 -0.1363 H 1 UNL1111111111 0.4042 26 H2 3.4442 1.0035 -1.4046 H 1 UNL1111111111 0.3907 27 H -4.1279 -0.5136 1.2596 H 1 UNL1111111111 0.2325 28 H -3.0906 2.2055 -1.9161 H 1 UNL1111111111 0.1957 29 H -4.7336 1.3164 -0.3212 H 1 UNL1111111111 0.1832 30 H 1.0572 1.4852 2.5202 H 1 UNL1111111111 0.3707 @BOND 1 1 13 1 2 1 30 1 3 2 13 2 4 3 10 ar 5 3 11 ar 6 3 23 1 7 4 7 1 8 4 25 1 9 4 26 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 17 1 14 6 8 ar 15 6 11 ar 16 7 13 1 17 7 18 1 18 8 10 ar 19 8 12 ar 20 9 19 1 21 9 20 1 22 9 21 1 23 10 14 ar 24 11 22 1 25 12 15 ar 26 12 24 1 27 14 16 ar 28 14 27 1 29 15 16 ar 30 15 28 1 31 16 29 1