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sti.sdf
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sti.sdf
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A STI 201 (1)
xed2sdf 3D
69 73 0 0 0 0 0 0 0 0999 V2000
17.9307 60.1752 15.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7847 59.8812 14.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5904 58.5989 13.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5824 57.6674 14.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7209 57.9240 14.8212 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8645 59.1873 15.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4156 58.1610 13.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3550 58.9979 12.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2881 58.4975 12.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2317 57.2214 11.7693 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3128 56.4864 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4141 56.8744 12.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2834 55.1880 11.6824 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3353 54.2630 11.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4547 54.2501 11.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4612 53.3451 11.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3634 52.4591 12.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2530 52.4616 13.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2417 53.3698 12.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1782 51.5500 14.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2067 51.4384 15.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2824 50.3885 16.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3974 50.4426 17.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4279 49.5000 18.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3441 48.4730 18.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2267 48.4018 17.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1981 49.3442 16.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3796 47.4213 19.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7138 47.2524 19.9896 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0827 48.4513 20.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5149 48.3008 21.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6111 47.0499 22.1538 N 0 3 0 0 0 0 0 0 0 0 0 0
19.9762 46.8695 22.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1503 45.8258 21.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7311 46.0528 20.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2289 52.1775 15.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6068 55.2224 9.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7880 46.7214 21.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5393 55.4014 9.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5682 47.6728 20.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0489 46.3931 18.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0521 49.4209 20.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3206 48.6208 21.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2696 48.2148 20.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8034 49.2721 21.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2813 47.8327 23.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9974 45.9031 23.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8927 45.6273 20.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1527 44.8598 22.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9557 46.1700 21.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4296 45.0823 20.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0118 56.2682 10.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3724 54.8014 9.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0882 61.0989 15.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0986 60.5914 14.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4434 56.7370 13.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6978 59.4176 15.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5192 59.1035 11.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5676 54.9119 11.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2705 53.3328 10.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1033 51.8075 12.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4322 53.3874 13.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8510 50.9920 14.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7252 51.1831 17.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7818 49.5593 19.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8935 47.6568 17.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8452 49.2692 15.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0312 47.1599 22.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3610 59.9535 13.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
2 3 1 0
3 4 2 0
3 7 1 0
4 5 1 0
5 6 2 0
7 8 2 0
7 12 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
14 19 1 0
15 16 1 0
15 37 1 0
16 17 2 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
21 36 2 0
22 23 2 0
22 27 1 0
23 24 1 0
24 25 2 0
25 26 1 0
25 28 1 0
26 27 2 0
28 29 1 0
29 30 1 0
29 35 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
1 54 1 0
2 55 1 0
4 56 1 0
6 57 1 0
8 69 1 0
9 58 1 0
13 59 1 0
16 60 1 0
17 61 1 0
19 62 1 0
20 63 1 0
23 64 1 0
24 65 1 0
26 66 1 0
27 67 1 0
28 40 1 0
28 41 1 0
30 42 1 0
30 43 1 0
31 44 1 0
31 45 1 0
32 68 1 0
33 38 1 0
33 46 1 0
33 47 1 0
34 48 1 0
34 49 1 0
35 50 1 0
35 51 1 0
37 39 1 0
37 52 1 0
37 53 1 0
M CHG 1 32 1
M END
> <Total Formal Charge>
1
> <Favorite_cresset>
false
> <Protein_cresset>
1IEP_P
> <MW_cresset>
494.6
> <#Atoms_cresset>
37
> <SlogP_cresset>
4.6
> <TPSA_cresset>
87.5
> <Flexibility_cresset>
4.1
> <#RB_cresset>
7
> <Rof5_cresset>
0
> <Confs_cresset>
0
> <Poses_cresset>
0
> <Activity (Primary)_cresset>
No Primary Activity Set
$$$$