|
|
|
|
|
|
|
|
|
@<TRIPOS>MOLECULE |
|
1a5h_ligand |
|
58 60 1 0 0 |
|
SMALL |
|
GAST_HUCK |
|
|
|
|
|
@<TRIPOS>ATOM |
|
1 C8 8.4810 35.8070 50.2760 C.3 1 BBA -0.0004 |
|
2 C9 9.1000 35.4640 51.5700 C.ar 1 BBA -0.0405 |
|
3 C14 10.4600 35.7740 51.8880 C.ar 1 BBA -0.0602 |
|
4 C13 11.0140 35.4690 53.1420 C.ar 1 BBA -0.0633 |
|
5 C10 8.3130 34.8240 52.5680 C.ar 1 BBA -0.0602 |
|
6 C11 8.8980 34.5100 53.8360 C.ar 1 BBA -0.0633 |
|
7 C12 10.2610 34.8430 54.1380 C.ar 1 BBA 0.0188 |
|
8 C15 10.8760 34.5370 55.4290 C.cat 1 BBA 0.2318 |
|
9 N16 10.1400 34.3220 56.5320 N.pl3 1 BBA -0.2729 |
|
10 N17 12.1890 34.4820 55.5170 N.pl3 1 BBA -0.2729 |
|
11 C18 9.9760 40.5170 49.8350 C.3 1 BBA -0.0004 |
|
12 C19 9.4930 41.6470 50.7110 C.ar 1 BBA -0.0405 |
|
13 C20 10.4320 42.3560 51.5290 C.ar 1 BBA -0.0602 |
|
14 C21 10.0100 43.4220 52.3620 C.ar 1 BBA -0.0633 |
|
15 C24 8.1300 42.0650 50.7780 C.ar 1 BBA -0.0602 |
|
16 C23 7.7150 43.1270 51.6200 C.ar 1 BBA -0.0633 |
|
17 C22 8.6350 43.8260 52.4220 C.ar 1 BBA 0.0188 |
|
18 C25 8.1710 44.9550 53.2970 C.cat 1 BBA 0.2318 |
|
19 N26 6.9990 44.8800 53.9500 N.pl3 1 BBA -0.2729 |
|
20 N27 8.9180 46.0720 53.4570 N.pl3 1 BBA -0.2729 |
|
21 C1 8.6350 36.9440 49.5610 C.3 1 BBA 0.0425 |
|
22 C2 8.9920 36.6130 48.1270 C.3 1 BBA -0.0324 |
|
23 C3 8.9120 37.7020 47.0690 C.3 1 BBA -0.0504 |
|
24 C 7.8270 38.7330 47.2910 C.3 1 BBA -0.0504 |
|
25 C4 8.0340 39.6540 48.5120 C.3 1 BBA -0.0324 |
|
26 C5 9.2990 39.4260 49.3370 C.3 1 BBA 0.0425 |
|
27 C6 9.2100 38.2110 50.1790 C.2 1 BBA 0.1149 |
|
28 O7 9.4500 38.2990 51.3520 O.2 1 BBA -0.3907 |
|
29 H1 7.3982 35.7340 50.4557 H 1 BBA 0.0454 |
|
30 H2 8.7946 35.0030 49.5939 H 1 BBA 0.0454 |
|
31 H3 11.0794 36.2572 51.1411 H 1 BBA 0.0557 |
|
32 H4 12.0483 35.7250 53.3412 H 1 BBA 0.0599 |
|
33 H5 7.2767 34.5758 52.3691 H 1 BBA 0.0557 |
|
34 H6 8.2972 34.0087 54.5862 H 1 BBA 0.0599 |
|
35 H7 10.6034 34.1085 57.4268 H 1 BBA 0.3180 |
|
36 H8 9.1123 34.3706 56.4829 H 1 BBA 0.3180 |
|
37 H9 12.7684 34.6443 54.6811 H 1 BBA 0.3180 |
|
38 H10 12.6364 34.2766 56.4218 H 1 BBA 0.3180 |
|
39 H11 10.8107 40.0780 50.4011 H 1 BBA 0.0454 |
|
40 H12 10.3659 41.0215 48.9387 H 1 BBA 0.0454 |
|
41 H13 11.4783 42.0733 51.5104 H 1 BBA 0.0557 |
|
42 H14 10.7426 43.9436 52.9672 H 1 BBA 0.0599 |
|
43 H15 7.3920 41.5564 50.1683 H 1 BBA 0.0557 |
|
44 H16 6.6678 43.4060 51.6464 H 1 BBA 0.0599 |
|
45 H17 6.6914 45.6607 54.5473 H 1 BBA 0.3180 |
|
46 H18 6.4083 44.0418 53.8533 H 1 BBA 0.3180 |
|
47 H19 9.8215 46.1614 52.9706 H 1 BBA 0.3180 |
|
48 H20 8.5831 46.8328 54.0652 H 1 BBA 0.3180 |
|
49 H21 7.5872 37.2619 49.4554 H 1 BBA 0.0552 |
|
50 H22 8.3178 35.8049 47.8070 H 1 BBA 0.0294 |
|
51 H23 10.0288 36.2456 48.1312 H 1 BBA 0.0294 |
|
52 H24 8.7307 37.2202 46.0969 H 1 BBA 0.0267 |
|
53 H25 9.8793 38.2251 47.0443 H 1 BBA 0.0267 |
|
54 H26 6.8739 38.2003 47.4246 H 1 BBA 0.0267 |
|
55 H27 7.7706 39.3661 46.3932 H 1 BBA 0.0267 |
|
56 H28 7.1712 39.5196 49.1809 H 1 BBA 0.0294 |
|
57 H29 8.0568 40.6914 48.1469 H 1 BBA 0.0294 |
|
58 H30 10.0054 39.0993 48.5597 H 1 BBA 0.0552 |
|
@<TRIPOS>BOND |
|
1 1 2 1 |
|
2 21 1 1 |
|
3 2 3 ar |
|
4 2 5 ar |
|
5 3 4 ar |
|
6 4 7 ar |
|
7 5 6 ar |
|
8 6 7 ar |
|
9 7 8 1 |
|
10 8 9 ar |
|
11 8 10 ar |
|
12 1 29 1 |
|
13 1 30 1 |
|
14 3 31 1 |
|
15 4 32 1 |
|
16 11 12 1 |
|
17 26 11 1 |
|
18 12 13 ar |
|
19 12 15 ar |
|
20 13 14 ar |
|
21 14 17 ar |
|
22 15 16 ar |
|
23 16 17 ar |
|
24 17 18 1 |
|
25 18 19 ar |
|
26 18 20 ar |
|
27 5 33 1 |
|
28 6 34 1 |
|
29 9 35 1 |
|
30 9 36 1 |
|
31 22 21 1 |
|
32 21 27 1 |
|
33 23 22 1 |
|
34 24 23 1 |
|
35 25 24 1 |
|
36 25 26 1 |
|
37 26 27 1 |
|
38 27 28 2 |
|
39 10 37 1 |
|
40 10 38 1 |
|
41 11 39 1 |
|
42 11 40 1 |
|
43 13 41 1 |
|
44 14 42 1 |
|
45 15 43 1 |
|
46 16 44 1 |
|
47 19 45 1 |
|
48 19 46 1 |
|
49 20 47 1 |
|
50 20 48 1 |
|
51 21 49 1 |
|
52 22 50 1 |
|
53 22 51 1 |
|
54 23 52 1 |
|
55 23 53 1 |
|
56 24 54 1 |
|
57 24 55 1 |
|
58 25 56 1 |
|
59 25 57 1 |
|
60 26 58 1 |
|
@<TRIPOS>SUBSTRUCTURE |
|
1 BBA 1 |
|
|
|
|
