| ### |
| ### Created by X-TOOL on Mon Aug 2 16:12:33 2021 |
| ### |
|
|
| @<TRIPOS>MOLECULE |
| 6a73_ligand |
| 42 42 1 0 0 |
| SMALL |
| GAST_HUCK |
|
|
|
|
| @<TRIPOS>ATOM |
| 1 C1 6.4510 -19.8910 -77.7540 C.3 1 IHP 0.1556 |
| 2 C2 5.6280 -18.7110 -78.3210 C.3 1 IHP 0.1556 |
| 3 C3 6.3440 -18.0290 -79.4980 C.3 1 IHP 0.1556 |
| 4 C4 6.6220 -19.0100 -80.6460 C.3 1 IHP 0.1556 |
| 5 C5 7.6510 -19.9980 -80.0970 C.3 1 IHP 0.1556 |
| 6 C6 7.1510 -20.7490 -78.8300 C.3 1 IHP 0.1556 |
| 7 O11 5.5350 -20.6840 -77.0170 O.3 1 IHP -0.2668 |
| 8 P1 5.8630 -21.3450 -75.5330 P.3 1 IHP 0.2013 |
| 9 O21 6.1200 -20.2640 -74.5090 O.co2 1 IHP -0.5537 |
| 10 O31 7.0720 -22.2430 -75.6310 O.co2 1 IHP -0.5537 |
| 11 O41 4.6880 -22.1750 -75.0610 O.co2 1 IHP -0.5537 |
| 12 O12 5.4000 -17.7760 -77.2930 O.3 1 IHP -0.2668 |
| 13 P2 3.8550 -17.3740 -76.8590 P.3 1 IHP 0.2013 |
| 14 O22 2.8600 -18.1050 -77.7310 O.co2 1 IHP -0.5537 |
| 15 O32 3.6090 -17.7410 -75.4110 O.co2 1 IHP -0.5537 |
| 16 O42 3.6650 -15.8860 -77.0420 O.co2 1 IHP -0.5537 |
| 17 O13 5.6070 -16.9380 -79.9630 O.3 1 IHP -0.2668 |
| 18 P3 6.4680 -15.5400 -79.9160 P.3 1 IHP 0.2013 |
| 19 O23 5.8760 -14.5290 -80.8690 O.co2 1 IHP -0.5537 |
| 20 O33 7.8920 -15.8420 -80.3230 O.co2 1 IHP -0.5537 |
| 21 O43 6.4490 -15.0210 -78.4960 O.co2 1 IHP -0.5537 |
| 22 O14 7.1940 -18.3480 -81.7270 O.3 1 IHP -0.2668 |
| 23 P4 6.5400 -18.7920 -83.1660 P.3 1 IHP 0.2013 |
| 24 O24 6.7300 -17.6840 -84.1710 O.co2 1 IHP -0.5537 |
| 25 O34 5.0610 -19.0510 -82.9870 O.co2 1 IHP -0.5537 |
| 26 O44 7.2140 -20.0610 -83.6370 O.co2 1 IHP -0.5537 |
| 27 O15 8.1310 -20.9970 -80.9710 O.3 1 IHP -0.2668 |
| 28 P5 9.6870 -21.5320 -80.7100 P.3 1 IHP 0.2013 |
| 29 O25 10.6320 -20.7610 -81.6010 O.co2 1 IHP -0.5537 |
| 30 O35 10.1040 -21.3050 -79.2740 O.co2 1 IHP -0.5537 |
| 31 O45 9.8230 -23.0110 -81.0010 O.co2 1 IHP -0.5537 |
| 32 O16 6.2150 -21.7630 -79.1780 O.3 1 IHP -0.2668 |
| 33 P6 6.5060 -23.3990 -79.1110 P.3 1 IHP 0.2013 |
| 34 O26 7.2720 -23.7740 -77.8650 O.co2 1 IHP -0.5537 |
| 35 O36 7.3030 -23.8130 -80.3240 O.co2 1 IHP -0.5537 |
| 36 O46 5.2010 -24.1660 -79.1320 O.co2 1 IHP -0.5537 |
| 37 H1 7.2237 -19.4939 -77.0793 H 1 IHP 0.0710 |
| 38 H2 4.6609 -19.0956 -78.6770 H 1 IHP 0.0710 |
| 39 H3 7.3116 -17.6559 -79.1311 H 1 IHP 0.0710 |
| 40 H4 5.6993 -19.5224 -80.9559 H 1 IHP 0.0710 |
| 41 H5 8.5180 -19.3871 -79.8054 H 1 IHP 0.0710 |
| 42 H6 8.0323 -21.2177 -78.3679 H 1 IHP 0.0710 |
| @<TRIPOS>BOND |
| 1 1 2 1 |
| 2 1 6 1 |
| 3 1 7 1 |
| 4 2 3 1 |
| 5 2 12 1 |
| 6 3 4 1 |
| 7 3 17 1 |
| 8 4 5 1 |
| 9 4 22 1 |
| 10 5 6 1 |
| 11 5 27 1 |
| 12 6 32 1 |
| 13 7 8 1 |
| 14 8 9 ar |
| 15 8 10 ar |
| 16 8 11 ar |
| 17 12 13 1 |
| 18 13 14 ar |
| 19 13 15 ar |
| 20 13 16 ar |
| 21 17 18 1 |
| 22 18 19 ar |
| 23 18 20 ar |
| 24 18 21 ar |
| 25 22 23 1 |
| 26 23 24 ar |
| 27 23 25 ar |
| 28 23 26 ar |
| 29 27 28 1 |
| 30 28 29 ar |
| 31 28 30 ar |
| 32 28 31 ar |
| 33 32 33 1 |
| 34 33 34 ar |
| 35 33 35 ar |
| 36 33 36 ar |
| 37 1 37 1 |
| 38 2 38 1 |
| 39 3 39 1 |
| 40 4 40 1 |
| 41 5 41 1 |
| 42 6 42 1 |
| @<TRIPOS>SUBSTRUCTURE |
| 1 IHP 1 |
|
|
|
|
