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| @<TRIPOS>MOLECULE |
| 6ahs_ligand |
| 44 47 1 0 0 |
| SMALL |
| GAST_HUCK |
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| @<TRIPOS>ATOM |
| 1 C1 -12.3770 21.8080 53.5010 C.ar 1 MOL 0.1364 |
| 2 C2 -13.7990 19.8830 53.8470 C.ar 1 MOL -0.0597 |
| 3 C3 -12.7140 27.6870 53.9730 C.3 1 MOL 0.0201 |
| 4 C4 -14.5790 28.9380 54.4000 C.2 1 MOL 0.0898 |
| 5 C5 -15.0000 26.1900 58.7440 C.3 1 MOL -0.0390 |
| 6 O18 -10.5140 22.1070 55.1220 O.2 1 MOL -0.1365 |
| 7 S19 -11.1780 22.7720 54.0310 S.o2 1 MOL 0.1151 |
| 8 O8 -10.2040 22.9400 53.0000 O.2 1 MOL -0.1365 |
| 9 C12 -12.7440 20.6930 54.2570 C.ar 1 MOL -0.0332 |
| 10 C26 -13.0670 22.0720 52.3070 C.ar 1 MOL 0.0683 |
| 11 CL9 -12.6220 23.4480 51.2580 Cl 1 MOL -0.0686 |
| 12 C20 -14.1300 21.2760 51.9160 C.ar 1 MOL -0.0459 |
| 13 C17 -14.4890 20.1760 52.6790 C.ar 1 MOL -0.0612 |
| 14 N14 -11.7830 24.2640 54.5210 N.am 1 MOL -0.1344 |
| 15 C24 -11.7700 25.3520 53.7050 C.2 1 MOL 0.0511 |
| 16 C15 -12.5570 24.4620 55.6400 C.ar 1 MOL 0.0892 |
| 17 C7 -12.9850 23.6850 56.7070 C.ar 1 MOL -0.0476 |
| 18 C25 -13.0050 25.7840 55.5680 C.ar 1 MOL -0.0334 |
| 19 C23 -13.7490 26.3750 56.5810 C.ar 1 MOL -0.0804 |
| 20 C16 -14.1450 25.5950 57.6610 C.ar 1 MOL -0.0674 |
| 21 C13 -13.7760 24.2500 57.7130 C.ar 1 MOL -0.0771 |
| 22 C11 -12.3430 26.3420 54.5030 C.2 1 MOL -0.0456 |
| 23 N6 -14.1740 27.8640 53.8610 N.2 1 MOL -0.3647 |
| 24 C10 -12.3600 28.8800 54.9120 C.3 1 MOL 0.0439 |
| 25 N21 -13.6180 29.6030 54.9940 N.pl3 1 MOL -0.2878 |
| 26 C22 -16.0210 29.3400 54.4520 C.3 1 MOL 0.0187 |
| 27 H1 -14.0823 19.0217 54.4411 H 1 MOL 0.0620 |
| 28 H2 -12.2279 27.8132 52.9944 H 1 MOL 0.0424 |
| 29 H3 -15.1809 27.2529 58.5259 H 1 MOL 0.0364 |
| 30 H4 -14.4843 26.0968 59.7111 H 1 MOL 0.0364 |
| 31 H5 -15.9607 25.6560 58.7877 H 1 MOL 0.0364 |
| 32 H6 -12.2048 20.4571 55.1674 H 1 MOL 0.0637 |
| 33 H7 -14.6814 21.5130 51.0133 H 1 MOL 0.0624 |
| 34 H8 -15.3104 19.5432 52.3628 H 1 MOL 0.0618 |
| 35 H9 -11.4033 25.4306 52.6826 H 1 MOL 0.0813 |
| 36 H10 -12.7061 22.6389 56.7611 H 1 MOL 0.0520 |
| 37 H11 -14.0157 27.4245 56.5303 H 1 MOL 0.0441 |
| 38 H12 -14.1063 23.6358 58.5429 H 1 MOL 0.0467 |
| 39 H13 -11.5690 29.5077 54.4756 H 1 MOL 0.0551 |
| 40 H14 -12.0411 28.5244 55.9029 H 1 MOL 0.0551 |
| 41 H15 -13.7384 30.5153 55.4567 H 1 MOL 0.1933 |
| 42 H16 -16.6229 28.6214 53.8764 H 1 MOL 0.0525 |
| 43 H17 -16.1374 30.3448 54.0199 H 1 MOL 0.0525 |
| 44 H18 -16.3617 29.3489 55.4979 H 1 MOL 0.0525 |
| @<TRIPOS>BOND |
| 1 7 1 1 |
| 2 1 9 ar |
| 3 1 10 ar |
| 4 9 2 ar |
| 5 2 13 ar |
| 6 22 3 1 |
| 7 3 23 1 |
| 8 3 24 1 |
| 9 23 4 2 |
| 10 4 25 1 |
| 11 4 26 1 |
| 12 20 5 1 |
| 13 7 6 2 |
| 14 7 8 2 |
| 15 14 7 am |
| 16 10 11 1 |
| 17 10 12 ar |
| 18 12 13 ar |
| 19 15 14 1 |
| 20 16 14 1 |
| 21 22 15 2 |
| 22 16 17 ar |
| 23 18 16 ar |
| 24 17 21 ar |
| 25 19 18 ar |
| 26 18 22 1 |
| 27 19 20 ar |
| 28 20 21 ar |
| 29 24 25 1 |
| 30 2 27 1 |
| 31 3 28 1 |
| 32 5 29 1 |
| 33 5 30 1 |
| 34 5 31 1 |
| 35 9 32 1 |
| 36 12 33 1 |
| 37 13 34 1 |
| 38 15 35 1 |
| 39 17 36 1 |
| 40 19 37 1 |
| 41 21 38 1 |
| 42 24 39 1 |
| 43 24 40 1 |
| 44 25 41 1 |
| 45 26 42 1 |
| 46 26 43 1 |
| 47 26 44 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 MOL 1 |
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