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| @<TRIPOS>MOLECULE |
| 6e5s_ligand |
| 50 50 1 0 0 |
| SMALL |
| GAST_HUCK |
|
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| @<TRIPOS>ATOM |
| 1 C1 1.2420 -14.6680 9.9560 C.3 1 RET -0.0970 |
| 2 C2 2.1530 -14.4200 8.7540 C.3 1 RET -0.1037 |
| 3 C3 3.2630 -15.4510 8.6730 C.3 1 RET -0.0389 |
| 4 C4 4.1660 -15.1950 9.8650 C.3 1 RET 0.0374 |
| 5 C5 3.3470 -15.4550 11.1010 C.2 1 RET 0.0234 |
| 6 C6 2.0230 -15.2190 11.1500 C.2 1 RET -0.0560 |
| 7 C7 1.3230 -15.5410 12.4260 C.2 1 RET -0.0696 |
| 8 C8 0.9490 -14.6470 13.3290 C.2 1 RET -0.0618 |
| 9 C9 0.2780 -15.0620 14.5800 C.2 1 RET -0.0512 |
| 10 C10 -1.0020 -14.7300 14.8030 C.2 1 RET -0.0715 |
| 11 C11 -1.6180 -15.1190 16.0690 C.2 1 RET -0.0806 |
| 12 C12 -2.7650 -14.5490 16.4370 C.2 1 RET -0.0756 |
| 13 C13 -3.3760 -14.9070 17.7260 C.2 1 RET -0.0610 |
| 14 C14 -4.5400 -14.3620 18.1310 C.2 1 RET -0.0818 |
| 15 C15 -5.1230 -14.7260 19.4250 C.3 1 RET -0.0401 |
| 16 C16 0.1280 -15.6560 9.5960 C.3 1 RET -0.1205 |
| 17 C17 0.6090 -13.3270 10.3060 C.3 1 RET -0.1205 |
| 18 C18 4.0610 -15.9990 12.3070 C.3 1 RET 0.0278 |
| 19 C19 1.0420 -15.8120 15.6450 C.3 1 RET -0.0323 |
| 20 C20 -2.6340 -15.8720 18.5870 C.3 1 RET -0.0402 |
| 21 H1 2.6010 -13.4196 8.8459 H 1 RET 0.0062 |
| 22 H2 1.5519 -14.4696 7.8341 H 1 RET 0.0062 |
| 23 H3 3.8261 -15.3323 7.7356 H 1 RET 0.0308 |
| 24 H4 2.8443 -16.4669 8.7231 H 1 RET 0.0308 |
| 25 H5 4.5165 -14.1524 9.8565 H 1 RET 0.0732 |
| 26 H6 5.0316 -15.8731 9.8358 H 1 RET 0.0732 |
| 27 H7 1.1030 -16.5877 12.6308 H 1 RET 0.0605 |
| 28 H8 1.1385 -13.5901 13.1475 H 1 RET 0.0560 |
| 29 H9 -1.5713 -14.1809 14.0545 H 1 RET 0.0484 |
| 30 H10 -1.1454 -15.8662 16.7048 H 1 RET 0.0518 |
| 31 H11 -3.2477 -13.8214 15.7862 H 1 RET 0.0522 |
| 32 H12 -5.0518 -13.6448 17.4910 H 1 RET 0.0575 |
| 33 H13 -6.0656 -14.1777 19.5697 H 1 RET 0.0401 |
| 34 H14 -4.4201 -14.4657 20.2301 H 1 RET 0.0401 |
| 35 H15 -5.3211 -15.8078 19.4467 H 1 RET 0.0401 |
| 36 H16 -0.5146 -15.8198 10.4737 H 1 RET 0.0022 |
| 37 H17 0.5728 -16.6123 9.2837 H 1 RET 0.0022 |
| 38 H18 -0.4742 -15.2454 8.7722 H 1 RET 0.0022 |
| 39 H19 1.3979 -12.6062 10.5671 H 1 RET 0.0022 |
| 40 H20 -0.0695 -13.4542 11.1624 H 1 RET 0.0022 |
| 41 H21 0.0417 -12.9524 9.4412 H 1 RET 0.0022 |
| 42 H22 3.3415 -16.1378 13.1274 H 1 RET 0.0698 |
| 43 H23 4.8426 -15.2913 12.6206 H 1 RET 0.0698 |
| 44 H24 4.5213 -16.9659 12.0555 H 1 RET 0.0698 |
| 45 H25 2.0682 -15.9999 15.2963 H 1 RET 0.0396 |
| 46 H26 0.5425 -16.7707 15.8481 H 1 RET 0.0396 |
| 47 H27 1.0719 -15.2117 16.5662 H 1 RET 0.0396 |
| 48 H28 -1.7168 -16.1931 18.0716 H 1 RET 0.0350 |
| 49 H29 -3.2683 -16.7482 18.7866 H 1 RET 0.0350 |
| 50 H30 -2.3694 -15.3866 19.5380 H 1 RET 0.0350 |
| @<TRIPOS>BOND |
| 1 1 2 1 |
| 2 1 6 1 |
| 3 1 16 1 |
| 4 1 17 1 |
| 5 2 3 1 |
| 6 3 4 1 |
| 7 4 5 1 |
| 8 5 6 2 |
| 9 5 18 1 |
| 10 6 7 1 |
| 11 7 8 2 |
| 12 8 9 1 |
| 13 9 10 2 |
| 14 9 19 1 |
| 15 10 11 1 |
| 16 11 12 2 |
| 17 12 13 1 |
| 18 13 14 2 |
| 19 13 20 1 |
| 20 14 15 1 |
| 21 2 21 1 |
| 22 2 22 1 |
| 23 3 23 1 |
| 24 3 24 1 |
| 25 4 25 1 |
| 26 4 26 1 |
| 27 7 27 1 |
| 28 8 28 1 |
| 29 10 29 1 |
| 30 11 30 1 |
| 31 12 31 1 |
| 32 14 32 1 |
| 33 15 33 1 |
| 34 15 34 1 |
| 35 15 35 1 |
| 36 16 36 1 |
| 37 16 37 1 |
| 38 16 38 1 |
| 39 17 39 1 |
| 40 17 40 1 |
| 41 17 41 1 |
| 42 18 42 1 |
| 43 18 43 1 |
| 44 18 44 1 |
| 45 19 45 1 |
| 46 19 46 1 |
| 47 19 47 1 |
| 48 20 48 1 |
| 49 20 49 1 |
| 50 20 50 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 RET 1 |
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