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| ### Created by X-TOOL on Mon Aug 2 16:12:48 2021 |
| ### |
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| @<TRIPOS>MOLECULE |
| 6cjs_ligand |
| 66 69 1 0 0 |
| SMALL |
| GAST_HUCK |
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| @<TRIPOS>ATOM |
| 1 C25 14.6780 -30.3060 -24.0350 C.3 1 MOL -0.0065 |
| 2 C26 14.5530 -31.8230 -23.9080 C.3 1 MOL 0.0878 |
| 3 O27 13.7530 -32.4600 -24.8930 O.3 1 MOL -0.3693 |
| 4 C28 13.9330 -31.9910 -26.2220 C.3 1 MOL 0.0878 |
| 5 C29 14.9100 -30.8080 -26.3680 C.3 1 MOL -0.0065 |
| 6 N24 14.6640 -29.7990 -25.3690 N.4 1 MOL 0.2500 |
| 7 C23 15.6620 -28.7360 -25.5080 C.3 1 MOL 0.0005 |
| 8 C20 15.5450 -27.6720 -24.3830 C.ar 1 MOL -0.0023 |
| 9 C21 16.5980 -27.4640 -23.5070 C.ar 1 MOL -0.0592 |
| 10 C22 16.4990 -26.5130 -22.4920 C.ar 1 MOL -0.0675 |
| 11 C19 14.3940 -26.9140 -24.2450 C.ar 1 MOL -0.0592 |
| 12 C18 14.2850 -25.9590 -23.2500 C.ar 1 MOL -0.0675 |
| 13 C7 15.3390 -25.7660 -22.3510 C.ar 1 MOL -0.0377 |
| 14 C3 15.2660 -24.8140 -21.3180 C.2 1 MOL 0.0328 |
| 15 C2 15.0530 -23.4660 -21.4800 C.2 1 MOL 0.1336 |
| 16 C8 14.8030 -22.7630 -22.8110 C.2 1 MOL 0.2123 |
| 17 O9 15.3050 -23.1300 -23.8260 O.2 1 MOL -0.3858 |
| 18 N10 13.9120 -21.6320 -22.8420 N.am 1 MOL -0.2864 |
| 19 C11 13.6770 -20.9790 -24.1100 C.3 1 MOL 0.0276 |
| 20 C12 12.3730 -20.1830 -24.0330 C.3 1 MOL -0.0449 |
| 21 N1 15.1240 -22.8700 -20.2560 N.2 1 MOL -0.1208 |
| 22 O5 15.3750 -23.8750 -19.2810 O.3 1 MOL -0.1591 |
| 23 C4 15.4570 -25.0420 -19.9460 C.2 1 MOL 0.1648 |
| 24 C6 15.6970 -26.2850 -19.3680 C.ar 1 MOL 0.0400 |
| 25 C13 14.8010 -27.3360 -19.5820 C.ar 1 MOL -0.0620 |
| 26 C14 15.0490 -28.5630 -18.9910 C.ar 1 MOL -0.0185 |
| 27 C30 14.1030 -29.7420 -19.1790 C.3 1 MOL -0.0189 |
| 28 C32 12.6650 -29.3230 -18.7540 C.3 1 MOL -0.0556 |
| 29 C31 14.0280 -30.1990 -20.6270 C.3 1 MOL -0.0556 |
| 30 C15 16.1880 -28.7180 -18.2140 C.ar 1 MOL 0.0855 |
| 31 O34 16.4710 -29.9480 -17.6740 O.3 1 MOL -0.3367 |
| 32 C16 17.0720 -27.6840 -17.9960 C.ar 1 MOL -0.0064 |
| 33 C17 16.8200 -26.4510 -18.5670 C.ar 1 MOL 0.0903 |
| 34 O33 17.6820 -25.3560 -18.3810 O.3 1 MOL -0.3351 |
| 35 H1 15.6265 -30.0035 -23.5672 H 1 MOL 0.0837 |
| 36 H2 13.8385 -29.8497 -23.4900 H 1 MOL 0.0837 |
| 37 H3 14.1164 -32.0448 -22.9230 H 1 MOL 0.0613 |
| 38 H4 15.5645 -32.2514 -23.9656 H 1 MOL 0.0613 |
| 39 H5 12.9529 -31.6738 -26.6077 H 1 MOL 0.0613 |
| 40 H6 14.3138 -32.8251 -26.8297 H 1 MOL 0.0613 |
| 41 H7 14.7859 -30.3619 -27.3658 H 1 MOL 0.0837 |
| 42 H8 15.9399 -31.1781 -26.2573 H 1 MOL 0.0837 |
| 43 H9 13.7507 -29.4083 -25.5404 H 1 MOL 0.2049 |
| 44 H10 15.5196 -28.2411 -26.4800 H 1 MOL 0.0974 |
| 45 H11 16.6656 -29.1847 -25.4684 H 1 MOL 0.0974 |
| 46 H12 17.5068 -28.0456 -23.6116 H 1 MOL 0.0550 |
| 47 H13 17.3293 -26.3575 -21.8127 H 1 MOL 0.0562 |
| 48 H14 13.5662 -27.0714 -24.9269 H 1 MOL 0.0550 |
| 49 H15 13.3844 -25.3614 -23.1673 H 1 MOL 0.0562 |
| 50 H16 13.4672 -21.3067 -22.0075 H 1 MOL 0.1844 |
| 51 H17 13.5994 -21.7357 -24.9046 H 1 MOL 0.0517 |
| 52 H18 14.5112 -20.2975 -24.3328 H 1 MOL 0.0517 |
| 53 H19 12.1904 -19.6843 -24.9963 H 1 MOL 0.0249 |
| 54 H20 12.4513 -19.4270 -23.2378 H 1 MOL 0.0249 |
| 55 H21 11.5396 -20.8652 -23.8096 H 1 MOL 0.0249 |
| 56 H22 13.9237 -27.1923 -20.2024 H 1 MOL 0.0511 |
| 57 H23 14.4490 -30.5776 -18.5528 H 1 MOL 0.0415 |
| 58 H24 11.9804 -30.1733 -18.8891 H 1 MOL 0.0250 |
| 59 H25 12.3298 -28.4800 -19.3760 H 1 MOL 0.0250 |
| 60 H26 12.6688 -29.0198 -17.6966 H 1 MOL 0.0250 |
| 61 H27 15.0283 -30.5050 -20.9672 H 1 MOL 0.0250 |
| 62 H28 13.6646 -29.3717 -21.2543 H 1 MOL 0.0250 |
| 63 H29 13.3369 -31.0510 -20.7073 H 1 MOL 0.0250 |
| 64 H30 17.2760 -29.8947 -17.1723 H 1 MOL 0.2473 |
| 65 H31 17.9540 -27.8357 -17.3843 H 1 MOL 0.0455 |
| 66 H32 17.7407 -25.1544 -17.4545 H 1 MOL 0.2486 |
| @<TRIPOS>BOND |
| 1 1 2 1 |
| 2 1 6 1 |
| 3 2 3 1 |
| 4 3 4 1 |
| 5 4 5 1 |
| 6 5 6 1 |
| 7 6 7 1 |
| 8 7 8 1 |
| 9 8 9 ar |
| 10 8 11 ar |
| 11 9 10 ar |
| 12 10 13 ar |
| 13 11 12 ar |
| 14 12 13 ar |
| 15 13 14 1 |
| 16 14 15 1 |
| 17 14 23 2 |
| 18 15 16 1 |
| 19 15 21 2 |
| 20 16 17 2 |
| 21 16 18 am |
| 22 18 19 1 |
| 23 19 20 1 |
| 24 21 22 1 |
| 25 22 23 1 |
| 26 23 24 1 |
| 27 24 25 ar |
| 28 24 33 ar |
| 29 25 26 ar |
| 30 26 27 1 |
| 31 26 30 ar |
| 32 27 28 1 |
| 33 27 29 1 |
| 34 30 31 1 |
| 35 30 32 ar |
| 36 32 33 ar |
| 37 33 34 1 |
| 38 1 35 1 |
| 39 1 36 1 |
| 40 2 37 1 |
| 41 2 38 1 |
| 42 4 39 1 |
| 43 4 40 1 |
| 44 5 41 1 |
| 45 5 42 1 |
| 46 6 43 1 |
| 47 7 44 1 |
| 48 7 45 1 |
| 49 9 46 1 |
| 50 10 47 1 |
| 51 11 48 1 |
| 52 12 49 1 |
| 53 18 50 1 |
| 54 19 51 1 |
| 55 19 52 1 |
| 56 20 53 1 |
| 57 20 54 1 |
| 58 20 55 1 |
| 59 25 56 1 |
| 60 27 57 1 |
| 61 28 58 1 |
| 62 28 59 1 |
| 63 28 60 1 |
| 64 29 61 1 |
| 65 29 62 1 |
| 66 29 63 1 |
| 67 31 64 1 |
| 68 32 65 1 |
| 69 34 66 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 MOL 1 |
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