| |
| |
| |
|
|
| @<TRIPOS>MOLECULE |
| 6cf7_ligand |
| 68 73 1 0 0 |
| SMALL |
| GAST_HUCK |
|
|
|
|
| @<TRIPOS>ATOM |
| 1 C2 15.3300 41.0530 18.6220 C.ar 1 EZ7 -0.0471 |
| 2 C3 14.0490 41.1320 19.1400 C.ar 1 EZ7 0.0545 |
| 3 C4 13.8840 41.7480 20.3800 C.ar 1 EZ7 -0.0378 |
| 4 C11 14.9400 42.2330 21.0380 C.ar 1 EZ7 0.0393 |
| 5 C12 16.1680 42.1440 20.5210 C.ar 1 EZ7 0.1332 |
| 6 C16 18.3210 43.7080 23.4510 C.ar 1 EZ7 -0.0125 |
| 7 C18 16.2170 44.3820 24.4020 C.ar 1 EZ7 0.0036 |
| 8 C19 16.8960 45.0220 25.4460 C.ar 1 EZ7 0.1262 |
| 9 C60 10.9180 39.7690 17.7420 C.3 1 EZ7 0.0311 |
| 10 C58 11.8180 40.3840 18.8110 C.2 1 EZ7 0.1981 |
| 11 O59 11.3710 40.6220 19.9320 O.2 1 EZ7 -0.3864 |
| 12 N7 13.0750 40.6080 18.3800 N.am 1 EZ7 -0.2399 |
| 13 C1 16.3870 41.5740 19.3450 C.ar 1 EZ7 -0.0357 |
| 14 O13 17.0190 42.6960 21.3640 O.3 1 EZ7 -0.2259 |
| 15 N10 15.0600 42.8540 22.2130 N.2 1 EZ7 -0.2861 |
| 16 C9 16.3530 43.1200 22.3700 C.2 1 EZ7 0.2107 |
| 17 C17 16.9340 43.7300 23.3990 C.ar 1 EZ7 0.0697 |
| 18 C15 18.9770 44.3320 24.5020 C.ar 1 EZ7 0.0202 |
| 19 N14 18.2380 44.9710 25.4950 N.ar 1 EZ7 -0.2738 |
| 20 C23 16.2110 45.6640 26.4850 C.2 1 EZ7 0.2272 |
| 21 O24 15.4540 44.9800 27.1690 O.2 1 EZ7 -0.3788 |
| 22 N27 16.4520 46.9610 26.7920 N.am 1 EZ7 -0.2602 |
| 23 C28 15.7560 47.5940 27.9320 C.3 1 EZ7 0.0738 |
| 24 C29 16.7250 48.4600 28.7430 C.3 1 EZ7 -0.0078 |
| 25 C26 17.3640 47.8280 26.0070 C.3 1 EZ7 0.0738 |
| 26 C25 18.2130 48.7270 26.9090 C.3 1 EZ7 -0.0078 |
| 27 N30 17.4210 49.4590 27.9120 N.4 1 EZ7 0.2648 |
| 28 C40 18.3290 50.2790 28.7500 C.3 1 EZ7 0.0714 |
| 29 C52 18.9660 51.4330 27.9800 C.2 1 EZ7 0.1766 |
| 30 N56 18.4970 52.0230 26.9060 N.2 1 EZ7 -0.1520 |
| 31 N53 20.0960 52.0310 28.2880 N.2 1 EZ7 -0.1733 |
| 32 N54 20.2360 52.8150 27.5140 N.2 1 EZ7 -0.0566 |
| 33 N55 19.2830 52.8250 26.6730 N.pl3 1 EZ7 -0.1038 |
| 34 C57 19.2460 53.7730 25.5550 C.3 1 EZ7 0.0834 |
| 35 C44 17.7030 50.8000 29.8810 C.ar 1 EZ7 0.0177 |
| 36 C43 18.1760 50.4320 31.1340 C.ar 1 EZ7 -0.0530 |
| 37 C42 17.5690 50.9330 32.2760 C.ar 1 EZ7 -0.0680 |
| 38 C41 16.4950 51.8090 32.1680 C.ar 1 EZ7 -0.0685 |
| 39 C46 16.0230 52.1870 30.9160 C.ar 1 EZ7 -0.0680 |
| 40 C45 16.6310 51.6850 29.7700 C.ar 1 EZ7 -0.0530 |
| 41 H1 15.5029 40.5871 17.6586 H 1 EZ7 0.0479 |
| 42 H2 12.8935 41.8336 20.8121 H 1 EZ7 0.0423 |
| 43 H3 18.8880 43.2063 22.6751 H 1 EZ7 0.0783 |
| 44 H4 15.1334 44.3933 24.3733 H 1 EZ7 0.0808 |
| 45 H5 11.4923 39.6317 16.8139 H 1 EZ7 0.0471 |
| 46 H6 10.0662 40.4381 17.5505 H 1 EZ7 0.0471 |
| 47 H7 10.5472 38.7941 18.0913 H 1 EZ7 0.0471 |
| 48 H8 13.2958 40.3687 17.4345 H 1 EZ7 0.2225 |
| 49 H9 17.3948 41.5162 18.9499 H 1 EZ7 0.0542 |
| 50 H10 20.0599 44.3224 24.5504 H 1 EZ7 0.0844 |
| 51 H11 15.3411 46.8100 28.5825 H 1 EZ7 0.0575 |
| 52 H12 14.9393 48.2251 27.5515 H 1 EZ7 0.0575 |
| 53 H13 17.4756 47.8059 29.2108 H 1 EZ7 0.0835 |
| 54 H14 16.1580 48.9856 29.5254 H 1 EZ7 0.0835 |
| 55 H15 16.7639 48.4613 25.3371 H 1 EZ7 0.0575 |
| 56 H16 18.0325 47.1916 25.4086 H 1 EZ7 0.0575 |
| 57 H17 18.7390 49.4583 26.2778 H 1 EZ7 0.0835 |
| 58 H18 18.9484 48.1000 27.4344 H 1 EZ7 0.0835 |
| 59 H19 16.7492 50.0563 27.4561 H 1 EZ7 0.2068 |
| 60 H20 19.1373 49.6147 29.0897 H 1 EZ7 0.1198 |
| 61 H21 18.3371 53.6022 24.9594 H 1 EZ7 0.0631 |
| 62 H22 20.1328 53.6268 24.9208 H 1 EZ7 0.0631 |
| 63 H23 19.2403 54.8011 25.9460 H 1 EZ7 0.0631 |
| 64 H24 19.0179 49.7545 31.2192 H 1 EZ7 0.0562 |
| 65 H25 17.9327 50.6410 33.2545 H 1 EZ7 0.0600 |
| 66 H26 16.0238 52.1988 33.0631 H 1 EZ7 0.0561 |
| 67 H27 15.1851 52.8697 30.8333 H 1 EZ7 0.0600 |
| 68 H28 16.2717 51.9816 28.7912 H 1 EZ7 0.0562 |
| @<TRIPOS>BOND |
| 1 2 1 ar |
| 2 13 1 ar |
| 3 3 2 ar |
| 4 2 12 1 |
| 5 4 3 ar |
| 6 4 5 ar |
| 7 15 4 1 |
| 8 5 13 ar |
| 9 14 5 1 |
| 10 17 6 ar |
| 11 6 18 ar |
| 12 7 8 ar |
| 13 17 7 ar |
| 14 8 19 ar |
| 15 8 20 1 |
| 16 10 9 1 |
| 17 10 11 2 |
| 18 12 10 am |
| 19 16 14 1 |
| 20 16 15 2 |
| 21 16 17 1 |
| 22 18 19 ar |
| 23 20 21 2 |
| 24 20 22 am |
| 25 22 23 1 |
| 26 22 25 1 |
| 27 23 24 1 |
| 28 24 27 1 |
| 29 25 26 1 |
| 30 26 27 1 |
| 31 27 28 1 |
| 32 28 29 1 |
| 33 28 35 1 |
| 34 29 30 2 |
| 35 29 31 1 |
| 36 30 33 1 |
| 37 31 32 2 |
| 38 32 33 1 |
| 39 33 34 1 |
| 40 35 36 ar |
| 41 35 40 ar |
| 42 36 37 ar |
| 43 37 38 ar |
| 44 38 39 ar |
| 45 39 40 ar |
| 46 1 41 1 |
| 47 3 42 1 |
| 48 6 43 1 |
| 49 7 44 1 |
| 50 9 45 1 |
| 51 9 46 1 |
| 52 9 47 1 |
| 53 12 48 1 |
| 54 13 49 1 |
| 55 18 50 1 |
| 56 23 51 1 |
| 57 23 52 1 |
| 58 24 53 1 |
| 59 24 54 1 |
| 60 25 55 1 |
| 61 25 56 1 |
| 62 26 57 1 |
| 63 26 58 1 |
| 64 27 59 1 |
| 65 28 60 1 |
| 66 34 61 1 |
| 67 34 62 1 |
| 68 34 63 1 |
| 69 36 64 1 |
| 70 37 65 1 |
| 71 38 66 1 |
| 72 39 67 1 |
| 73 40 68 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 EZ7 1 |
|
|
|
|
