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#
# CRYSIN structure, TEST for subfragment handling
#
@<TRIPOS>MOLECULE
ABHPHY10
47 51 3
SMALL
NO_CHARGES
****
Generated from CSD
@<TRIPOS>ATOM
1 Br1 2.9057 0.0000 9.3475 Br 1 RES1 0.0000
2 C1 2.1496 4.4582 7.2814 C.2 1 RES1 0.0000
3 C2 2.9857 3.2178 7.7377 C.3 1 RES1 0.0000
4 C3 5.2363 4.3092 7.0902 C.3 1 RES1 0.0000
5 C4 5.7494 4.9582 5.7611 C.3 1 RES1 0.0000
6 C5 6.1097 4.0409 4.6025 C.3 1 RES1 0.0000
7 C6 6.4132 1.5299 6.6651 C.3 1 RES1 0.0000
8 C7 7.5303 2.5103 7.1762 C.2 1 RES1 0.0000
9 C8 8.1380 3.2072 5.9558 C.3 1 RES1 0.0000
10 C9 7.1015 2.8667 4.8380 C.3 1 RES1 0.0000
11 C10 6.8060 4.7728 3.4551 C.2 1 RES1 0.0000
12 C11 3.2949 3.4603 9.2423 C.3 1 RES1 0.0000
13 C12 0.7645 4.6216 7.8768 C.3 1 RES1 0.0000
14 C13 7.6950 2.6212 3.3856 C.3 1 RES1 0.0000
15 C14 6.8671 1.6492 2.5763 C.3 1 RES1 0.0000
16 C15 9.1726 2.3074 3.3091 C.3 1 RES1 0.0000
17 C16 9.9851 3.2232 4.2652 C.3 1 RES1 0.0000
18 C17 9.6732 2.8173 5.7203 C.3 1 RES1 0.0000
19 C18 10.0783 1.3756 5.9228 C.3 1 RES1 0.0000
20 C19 10.3323 0.7326 7.1501 C.3 1 RES1 0.0000
21 C20 9.6501 0.4507 4.7711 C.2 1 RES1 0.0000
22 C21 10.4913 3.7415 6.6686 C.3 1 RES1 0.0000
23 C22 1.0126 1.4090 5.2405 C.2 1 RES1 0.0000
24 C23 -0.0377 3.3334 7.7847 C.3 1 RES1 0.0000
25 C24 1.0772 1.8377 3.7550 C.3 1 RES1 0.0000
26 C25 1.9323 5.6742 3.3665 C.3 2 RES2 0.0000
27 C26 9.1089 6.0671 0.7293 C.3 3 RES3 0.0000
28 C27 0.7282 2.0771 8.2445 C.3 1 RES1 0.0000
29 C28 2.0586 2.0072 7.4135 C.3 1 RES1 0.0000
30 C29 2.7218 0.6338 7.4987 C.3 1 RES1 0.0000
31 C30 4.1406 0.5578 6.8572 C.3 1 RES1 0.0000
32 C31 4.9927 1.7662 7.2770 C.3 1 RES1 0.0000
33 C32 4.3089 3.0917 6.9068 C.3 1 RES1 0.0000
34 O1 2.5725 5.2182 6.4661 O.2 1 RES1 0.0000
35 O2 3.9075 0.4940 5.4308 O.3 1 RES1 0.0000
36 O3 1.7694 2.2321 5.9941 O.3 1 RES1 0.0000
37 O4 0.3578 0.5244 5.6951 O.2 1 RES1 0.0000
38 O5 3.2881 5.8110 3.5090 O.3 2 RES2 0.0000
39 O6 7.7845 6.5664 0.5406 O.3 3 RES3 0.0000
40 O7 4.9402 3.5074 3.9714 O.3 1 RES1 0.0000
41 O8 6.6113 5.9143 3.0614 O.2 1 RES1 0.0000
42 O9 7.6072 3.9406 2.7771 O.3 1 RES1 0.0000
43 O10 9.3459 0.9067 3.6081 O.3 1 RES1 0.0000
44 O11 9.5965 -0.7646 4.9823 O.2 1 RES1 0.0000
45 O12 7.8941 2.5680 8.2992 O.2 1 RES1 0.0000
46 O13 6.4207 1.6796 5.2648 O.3 1 RES1 0.0000
47 O14 6.8665 0.2455 6.9137 O.3 1 RES1 0.0000
@<TRIPOS>BOND
1 1 30 1
2 2 3 1
3 3 12 1
4 4 5 1
5 5 6 1
6 6 10 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 14 1
11 11 6 1
12 13 2 1
13 14 15 1
14 16 14 1
15 17 16 1
16 18 9 1
17 19 18 1
18 20 19 1
19 21 19 1
20 22 18 1
21 23 25 1
22 24 13 1
23 26 38 1
24 27 39 1
25 28 24 1
26 29 3 1
27 30 29 1
28 31 30 1
29 32 7 1
30 33 3 1
31 34 2 2
32 35 31 1
33 36 23 1
34 37 23 2
35 40 6 1
36 41 11 2
37 42 11 1
38 43 16 1
39 44 21 2
40 45 8 2
41 46 7 1
42 47 7 1
43 4 33 1
44 10 46 1
45 14 42 1
46 17 18 1
47 21 43 1
48 28 29 1
49 29 36 1
50 31 32 1
51 32 33 1
@<TRIPOS>SUBSTRUCTURE
1 RES1 1
2 RES2 26
3 RES3 27
@<TRIPOS>CRYSIN
24.0900 7.6000 8.7400 90.0000 96.0000 90.0000 4 1
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