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sti.mol2
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@<TRIPOS>MOLECULE
A STI 201 (1)
69 73 0 0 0
SMALL
GASTEIGER
****
@<TRIPOS>ATOM
1 C 17.9307 60.1752 15.0618 C.ar 1 UNL1 -0.0430
2 C 16.7847 59.8812 14.3768 C.ar 1 UNL1 -0.0497
3 C 16.5904 58.5989 13.9024 C.ar 1 UNL1 0.0186
4 C 17.5824 57.6674 14.1498 C.ar 1 UNL1 0.0367
5 N 18.7209 57.9240 14.8212 N.ar 1 UNL1 -0.2626
6 C 18.8645 59.1873 15.2641 C.ar 1 UNL1 0.0276
7 C 15.4156 58.1610 13.1634 C.ar 1 UNL1 0.0775
8 C 14.3550 58.9979 12.8740 C.ar 1 UNL1 -0.0174
9 C 13.2881 58.4975 12.1816 C.ar 1 UNL1 0.0332
10 N 13.2317 57.2214 11.7693 N.ar 1 UNL1 -0.2226
11 C 14.3128 56.4864 12.0960 C.ar 1 UNL1 0.2200
12 N 15.4141 56.8744 12.7708 N.ar 1 UNL1 -0.2142
13 N 14.2834 55.1880 11.6824 N.pl3 1 UNL1 -0.2833
14 C 15.3353 54.2630 11.9067 C.ar 1 UNL1 0.0383
15 C 16.4547 54.2501 11.0861 C.ar 1 UNL1 -0.0291
16 C 17.4612 53.3451 11.3297 C.ar 1 UNL1 -0.0553
17 C 17.3634 52.4591 12.3771 C.ar 1 UNL1 -0.0401
18 C 16.2530 52.4616 13.2044 C.ar 1 UNL1 0.0354
19 C 15.2417 53.3698 12.9548 C.ar 1 UNL1 -0.0190
20 N 16.1782 51.5500 14.2705 N.am 1 UNL1 -0.2814
21 C 15.2067 51.4384 15.2070 C.2 1 UNL1 0.2483
22 C 15.2824 50.3885 16.2595 C.ar 1 UNL1 0.0370
23 C 14.3974 50.4426 17.3272 C.ar 1 UNL1 -0.0493
24 C 14.4279 49.5000 18.3253 C.ar 1 UNL1 -0.0566
25 C 15.3441 48.4730 18.2802 C.ar 1 UNL1 -0.0333
26 C 16.2267 48.4018 17.2248 C.ar 1 UNL1 -0.0566
27 C 16.1981 49.3442 16.2260 C.ar 1 UNL1 -0.0493
28 C 15.3796 47.4213 19.3800 C.3 1 UNL1 0.0244
29 N 16.7138 47.2524 19.9896 N.3 1 UNL1 -0.2882
30 C 17.0827 48.4513 20.7704 C.3 1 UNL1 0.0396
31 C 18.5149 48.3008 21.3193 C.3 1 UNL1 -0.0190
32 N 18.6111 47.0499 22.1538 N.4 1 UNL1 0.2349
33 C 19.9762 46.8695 22.7613 C.3 1 UNL1 -0.0430
34 C 18.1503 45.8258 21.4057 C.3 1 UNL1 -0.0190
35 C 16.7311 46.0528 20.8478 C.3 1 UNL1 0.0396
36 O 14.2289 52.1775 15.2563 O.2 1 UNL1 -0.2699
37 C 16.6068 55.2224 9.9288 C.3 1 UNL1 -0.0380
38 H 20.7880 46.7214 21.8897 H 1 UNL1 0.0778
39 H 15.5393 55.4014 9.4101 H 1 UNL1 0.0278
40 H 14.5682 47.6728 20.2289 H 1 UNL1 0.0476
41 H 15.0489 46.3931 18.8565 H 1 UNL1 0.0476
42 H 17.0521 49.4209 20.0629 H 1 UNL1 0.0479
43 H 16.3206 48.6208 21.6823 H 1 UNL1 0.0479
44 H 19.2696 48.2148 20.3899 H 1 UNL1 0.0827
45 H 18.8034 49.2721 21.9642 H 1 UNL1 0.0827
46 H 20.2813 47.8327 23.4103 H 1 UNL1 0.0778
47 H 19.9974 45.9031 23.4739 H 1 UNL1 0.0778
48 H 18.8927 45.6273 20.4835 H 1 UNL1 0.0827
49 H 18.1527 44.8598 22.1196 H 1 UNL1 0.0827
50 H 15.9557 46.1700 21.7568 H 1 UNL1 0.0479
51 H 16.4296 45.0823 20.2087 H 1 UNL1 0.0479
52 H 17.0118 56.2682 10.3563 H 1 UNL1 0.0278
53 H 17.3724 54.8014 9.1058 H 1 UNL1 0.0278
54 H 18.0882 61.0989 15.4122 H 1 UNL1 0.0633
55 H 16.0986 60.5914 14.2250 H 1 UNL1 0.0625
56 H 17.4434 56.7370 13.8052 H 1 UNL1 0.0836
57 H 19.6978 59.4176 15.7678 H 1 UNL1 0.0829
58 H 12.5192 59.1035 11.9741 H 1 UNL1 0.0831
59 H 13.5676 54.9119 11.2547 H 1 UNL1 0.1550
60 H 18.2705 53.3328 10.7419 H 1 UNL1 0.0621
61 H 18.1033 51.8075 12.5427 H 1 UNL1 0.0636
62 H 14.4322 53.3874 13.5399 H 1 UNL1 0.0655
63 H 16.8510 50.9920 14.3361 H 1 UNL1 0.1551
64 H 13.7252 51.1831 17.3676 H 1 UNL1 0.0625
65 H 13.7818 49.5593 19.0863 H 1 UNL1 0.0621
66 H 16.8935 47.6568 17.1894 H 1 UNL1 0.0621
67 H 16.8452 49.2692 15.4691 H 1 UNL1 0.0625
68 H 18.0312 47.1599 22.8503 H 1 UNL1 0.2031
69 H 14.3610 59.9535 13.1639 H 1 UNL1 0.0654
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 3 4 ar
5 3 7 1
6 4 5 ar
7 5 6 ar
8 7 8 ar
9 7 12 ar
10 8 9 ar
11 9 10 ar
12 10 11 ar
13 11 12 ar
14 11 13 1
15 13 14 1
16 14 15 ar
17 14 19 ar
18 15 16 ar
19 15 37 1
20 16 17 ar
21 17 18 ar
22 18 19 ar
23 18 20 1
24 20 21 am
25 21 22 1
26 21 36 2
27 22 23 ar
28 22 27 ar
29 23 24 ar
30 24 25 ar
31 25 26 ar
32 25 28 1
33 26 27 ar
34 28 29 1
35 29 30 1
36 29 35 1
37 30 31 1
38 31 32 1
39 32 33 1
40 32 34 1
41 34 35 1
42 1 54 1
43 2 55 1
44 4 56 1
45 6 57 1
46 8 69 1
47 9 58 1
48 13 59 1
49 16 60 1
50 17 61 1
51 19 62 1
52 20 63 1
53 23 64 1
54 24 65 1
55 26 66 1
56 27 67 1
57 28 40 1
58 28 41 1
59 30 42 1
60 30 43 1
61 31 44 1
62 31 45 1
63 32 68 1
64 33 38 1
65 33 46 1
66 33 47 1
67 34 48 1
68 34 49 1
69 35 50 1
70 35 51 1
71 37 39 1
72 37 52 1
73 37 53 1