|
|
|
|
|
|
|
|
|
|
|
|
|
|
@<TRIPOS>MOLECULE |
|
|
6e3o_ligand |
|
|
31 32 1 0 0 |
|
|
SMALL |
|
|
GAST_HUCK |
|
|
|
|
|
|
|
|
@<TRIPOS>ATOM |
|
|
1 OAB -17.2200 15.4690 133.7750 O.co2 1 HNY -0.5468 |
|
|
2 CAM -18.0970 15.7370 134.6200 C.2 1 HNY 0.1159 |
|
|
3 OAD -17.9660 15.3490 135.8170 O.co2 1 HNY -0.5468 |
|
|
4 CAR -19.1970 16.4970 134.2370 C.2 1 HNY 0.1350 |
|
|
5 NAL -20.0260 16.9290 135.2610 N.2 1 HNY -0.2633 |
|
|
6 CAP -19.4950 16.8490 132.9070 C.3 1 HNY 0.1956 |
|
|
7 OAE -18.6830 16.4290 131.8830 O.3 1 HNY -0.3506 |
|
|
8 CAS -20.6150 17.6270 132.5980 C.2 1 HNY 0.1532 |
|
|
9 OAC -20.9240 17.9500 131.4420 O.2 1 HNY -0.3998 |
|
|
10 CAJ -21.4170 18.0420 133.6530 C.2 1 HNY 0.0040 |
|
|
11 CAO -21.1340 17.6800 134.9710 C.2 1 HNY 0.0466 |
|
|
12 CAQ -21.9460 18.0900 136.0190 C.ar 1 HNY 0.0058 |
|
|
13 CAI -21.3480 18.8490 137.0350 C.ar 1 HNY -0.0542 |
|
|
14 CAG -22.1120 19.3110 138.1090 C.ar 1 HNY -0.0642 |
|
|
15 CAF -23.4770 19.0060 138.1720 C.ar 1 HNY -0.0650 |
|
|
16 CAH -24.0730 18.2430 137.1640 C.ar 1 HNY -0.0552 |
|
|
17 CAN -23.3220 17.7590 136.0840 C.ar 1 HNY -0.0277 |
|
|
18 CAK -24.0030 17.0270 135.1200 C.3 1 HNY -0.0185 |
|
|
19 CAA -23.2830 15.6880 134.8350 C.3 1 HNY -0.0544 |
|
|
20 H1 -18.8907 17.7614 133.0184 H 1 HNY 0.1125 |
|
|
21 H2 -18.6594 15.4794 131.8682 H 1 HNY 0.2187 |
|
|
22 H3 -22.2868 18.6642 133.4473 H 1 HNY 0.0554 |
|
|
23 H4 -20.2895 19.0779 136.9868 H 1 HNY 0.0635 |
|
|
24 H5 -21.6500 19.9033 138.8906 H 1 HNY 0.0571 |
|
|
25 H6 -24.0729 19.3624 139.0044 H 1 HNY 0.0628 |
|
|
26 H7 -25.1329 18.0220 137.2183 H 1 HNY 0.0566 |
|
|
27 H8 -24.0537 17.6138 134.1910 H 1 HNY 0.0439 |
|
|
28 H9 -25.0220 16.8191 135.4784 H 1 HNY 0.0439 |
|
|
29 H10 -23.8403 15.1276 134.0699 H 1 HNY 0.0254 |
|
|
30 H11 -23.2325 15.0947 135.7599 H 1 HNY 0.0254 |
|
|
31 H12 -22.2642 15.8894 134.4724 H 1 HNY 0.0254 |
|
|
@<TRIPOS>BOND |
|
|
1 1 2 ar |
|
|
2 2 3 ar |
|
|
3 2 4 1 |
|
|
4 4 5 2 |
|
|
5 4 6 1 |
|
|
6 5 11 1 |
|
|
7 6 7 1 |
|
|
8 6 8 1 |
|
|
9 8 9 2 |
|
|
10 8 10 1 |
|
|
11 10 11 2 |
|
|
12 11 12 1 |
|
|
13 12 13 ar |
|
|
14 12 17 ar |
|
|
15 13 14 ar |
|
|
16 14 15 ar |
|
|
17 15 16 ar |
|
|
18 16 17 ar |
|
|
19 17 18 1 |
|
|
20 18 19 1 |
|
|
21 6 20 1 |
|
|
22 7 21 1 |
|
|
23 10 22 1 |
|
|
24 13 23 1 |
|
|
25 14 24 1 |
|
|
26 15 25 1 |
|
|
27 16 26 1 |
|
|
28 18 27 1 |
|
|
29 18 28 1 |
|
|
30 19 29 1 |
|
|
31 19 30 1 |
|
|
32 19 31 1 |
|
|
@<TRIPOS>SUBSTRUCTURE |
|
|
1 HNY 1 |
|
|
|
|
|
|
