@<TRIPOS>MOLECULE

I
89 79 6 0 0
SMALL
NO_CHARGES
****
Generated from the CSD

@<TRIPOS>ATOM
1 O1 13.7384 8.9717 0.8131 O.2 1 RES1 0.0000
2 O2 12.0436 8.3027 1.9280 O.2 1 RES1 0.0000
3 O3 12.6306 7.1450 4.2435 O.2 1 RES1 0.0000
4 O4A 13.6567 6.0952 6.2412 O.2 1 RES1 0.0000
5 O5A 15.3790 4.8102 6.1822 O.2 1 RES1 0.0000
6 O6 18.1066 4.9644 2.2373 O.2 1 RES1 0.0000
7 O7 17.6363 6.3046 0.6253 O.2 1 RES1 0.0000
8 N3 13.2254 8.2659 1.6663 N.3 1 RES1 0.0000
9 N4 14.4788 5.3941 5.5563 N.3 1 RES1 0.0000
10 N5 17.3679 5.7593 1.6886 N.3 1 RES1 0.0000
11 C20 14.0901 7.3299 2.3720 C.2 1 RES1 0.0000
12 C21 13.6937 6.8319 3.6725 C.2 1 RES1 0.0000
13 C22 14.6869 5.9386 4.2281 C.2 1 RES1 0.0000
14 C23 15.8373 5.5641 3.5907 C.2 1 RES1 0.0000
15 H23A 16.4338 4.9466 3.9971 H 1 RES1 0.0000
16 C24 16.1205 6.0974 2.3426 C.2 1 RES1 0.0000
17 C25 15.2578 6.9903 1.7462 C.2 1 RES1 0.0000
18 H25A 15.4726 7.3689 0.9027 H 1 RES1 0.0000
19 O10 5.6083 3.1801 3.7582 O.2 2 RES2 0.0000
20 O11 5.4987 5.4287 5.2493 O.2 2 RES2 0.0000
21 O12 5.0135 4.8459 7.2688 O.2 2 RES2 0.0000
22 N6 3.7365 1.3157 2.6247 N.3 2 RES2 0.0000
23 N7 4.9480 4.6938 6.0585 N.3 2 RES2 0.0000
24 N8 1.0254 1.8919 6.5844 N.3 2 RES2 0.0000
25 C26 3.5304 2.0119 3.8735 C.2 2 RES2 0.0000
26 C27 4.5149 2.9663 4.3105 C.2 2 RES2 0.0000
27 C28 4.1327 3.5990 5.5565 C.2 2 RES2 0.0000
28 C29 3.0458 3.2279 6.3023 C.2 2 RES2 0.0000
29 H29A 2.8847 3.6309 7.1473 H 2 RES2 0.0000
30 C30 2.1885 2.2655 5.8150 C.2 2 RES2 0.0000
31 C31 2.4108 1.6607 4.5924 C.2 2 RES2 0.0000
32 H31A 1.8015 1.0148 4.2536 H 2 RES2 0.0000
33 N1 6.9947 3.5419 1.4689 N.4 3 RES3 0.0000
34 H1N 6.4097 3.3160 2.0483 H 3 RES3 0.0000
35 N2 10.6338 6.0477 5.5923 N.3 3 RES3 0.0000
36 H2N 11.2797 6.1577 5.0382 H 3 RES3 0.0000
37 C1 6.9403 2.5865 0.2990 C.3 3 RES3 0.0000
38 H1A 7.8224 2.5179 -0.1434 H 3 RES3 0.0000
39 H1B 6.6571 1.6841 0.5922 H 3 RES3 0.0000
40 C2 5.9179 3.1987 -0.6268 C.3 3 RES3 0.0000
41 H2A 6.1453 3.0075 -1.5708 H 3 RES3 0.0000
42 H2B 5.0165 2.8379 -0.4370 H 3 RES3 0.0000
43 C3 5.9633 4.6712 -0.3611 C.3 3 RES3 0.0000
44 H3A 6.4485 5.1340 -1.0900 H 3 RES3 0.0000
45 H3B 5.0455 5.0371 -0.3138 H 3 RES3 0.0000
 46 C4 6.6577 4.8714 0.9148 C.3 3 RES3 0.0000
47 H4A 6.0728 5.3647 1.5455 H 3 RES3 0.0000
48 H4B 7.4823 5.4004 0.7745 H 3 RES3 0.0000
49 C5 8.2871 3.4562 2.1754 C.3 3 RES3 0.0000
50 H5A 9.0147 3.6602 1.5354 H 3 RES3 0.0000
51 H5B 8.4162 2.5268 2.4921 H 3 RES3 0.0000
52 C6 8.3961 4.3869 3.3469 C.2 3 RES3 0.0000
53 H6A 7.6138 4.8255 3.6614 H 3 RES3 0.0000
54 C7 9.5505 4.6161 3.9558 C.2 3 RES3 0.0000
55 C8 9.5588 5.3255 5.2489 C.2 3 RES3 0.0000
56 C9 8.5280 5.2423 6.1764 C.2 3 RES3 0.0000
57 H9A 7.7511 4.7349 5.9729 H 3 RES3 0.0000
58 C10 8.6215 5.8900 7.3865 C.2 3 RES3 0.0000
59 H10A 7.9061 5.8364 8.0112 H 3 RES3 0.0000
60 C11 9.7506 6.6116 7.6919 C.2 3 RES3 0.0000
61 H11A 9.8330 7.0540 8.5291 H 3 RES3 0.0000
62 C12 10.7441 6.6779 6.7697 C.2 3 RES3 0.0000
63 H12A 11.5292 7.1776 6.9617 H 3 RES3 0.0000
64 C13 10.8528 4.0656 3.4604 C.2 3 RES3 0.0000
65 C14 11.4496 3.0114 4.1333 C.2 3 RES3 0.0000
66 H14A 11.0286 2.6454 4.9032 H 3 RES3 0.0000
67 C15 12.6566 2.4853 3.6943 C.2 3 RES3 0.0000
68 H15A 13.0541 1.7670 4.1726 H 3 RES3 0.0000
69 C16 13.2930 2.9864 2.5709 C.2 3 RES3 0.0000
70 C17 12.6761 4.0237 1.8875 C.2 3 RES3 0.0000
71 H17A 13.0822 4.3678 1.1018 H 3 RES3 0.0000
72 C18 11.4797 4.5686 2.3271 C.2 3 RES3 0.0000
73 H18A 11.0865 5.2908 1.8509 H 3 RES3 0.0000
74 C19 14.6155 2.4287 2.1138 C.3 3 RES3 0.0000
75 H19A 14.7032 2.5485 1.1457 H 3 RES3 0.0000
76 H19B 14.6598 1.4738 2.3301 H 3 RES3 0.0000
77 H19C 15.3440 2.9016 2.5680 H 3 RES3 0.0000
78 O4 13.7354 5.8033 6.3559 O.3 4 RES4 0.0000
79 O5 14.9099 4.2441 5.7198 O.3 4 RES4 0.0000
80 O8A 4.2690 1.9353 1.6974 O.3 4 RES4 0.0000
81 O8 4.6814 1.5974 1.8982 O.3 4 RES4 0.0000
82 O9A 2.8649 0.5265 2.2879 O.3 4 RES4 0.0000
83 O9 3.3266 0.1173 2.5242 O.3 4 RES4 0.0000
84 O13 0.7716 2.0143 7.6788 O.3 4 RES4 0.0000
85 O13A 1.0443 2.4465 7.7699 O.3 4 RES4 0.0000
86 O14 0.1176 1.2048 5.7367 O.3 4 RES4 0.0000
87 O14A 0.1821 1.2009 6.2142 O.3 4 RES4 0.0000
88 N8 16.0796 1.8919 6.5844 N.3 5 RES5 0.0000
89 O5A 0.3248 4.8102 6.1822 O.3 6 RES6 0.0000
@<TRIPOS>BOND
1 1 8 1
2 2 8 1
3 3 12 2
4 4 9 1
5 5 9 1
6 6 10 1
7 7 10 1
8 8 11 1
9 9 13 1
10 10 16 1
11 11 12 un
12 11 17 un
13 12 13 un
14 13 14 un
15 14 15 1
16 14 16 un
17 16 17 un
18 17 18 1
19 19 26 2
20 20 23 1
21 21 23 1
22 22 25 1
23 23 27 1
24 24 30 1
25 25 26 un
26 25 31 un
27 26 27 un
28 27 28 un
29 28 29 1
30 28 30 un
31 30 31 un
32 31 32 1
33 33 34 1
34 33 37 1
35 33 46 1
36 33 49 1
37 35 36 1
38 35 55 1
39 35 62 1
40 37 38 1
41 37 39 1
42 37 40 1
43 40 41 1
44 40 42 1
45 40 43 1
46 43 44 1
47 43 45 1
48 43 46 1
49 46 47 1
50 46 48 1
51 49 50 1
52 49 51 1
53 49 52 1
54 52 53 1
55 52 54 un
56 54 55 un
57 54 64 un
58 55 56 un
59 56 57 1
60 56 58 un
61 58 59 1
62 58 60 un
63 60 61 1
 64 60 62 un
65 62 63 1
66 64 65 un
67 64 72 un
68 65 66 1
69 65 67 un
70 67 68 1
71 67 69 un
72 69 70 un
73 69 74 1
74 70 71 1
75 70 72 un
76 72 73 1
77 74 75 1
78 74 76 1
79 74 77 1
@<TRIPOS>SUBSTRUCTURE
1 RES1 1 GROUP 0 **** **** 0
2 RES2 19 GROUP 0 **** **** 0
3 RES3 33 GROUP 0 **** **** 0
4 RES4 78 GROUP 0 **** **** 0
5 RES5 88 GROUP 0 **** **** 0
6 RES6 89 GROUP 0 **** **** 0
@<TRIPOS>CRYSIN
15.0542 12.7489 17.1446 90.0000 100.2180 90.0000 231 1