@<TRIPOS>MOLECULE
FDBD00807
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.0090 1.2438 -0.3829 S.O2 1 UNK 0.0291
2 O 5.9782 0.3050 -0.9239 O.2 1 UNK -0.1582
3 O1 4.5261 2.3481 -1.1964 O.2 1 UNK -0.1582
4 N -5.1210 1.9501 -0.0605 N.4 1 UNK 0.2331
5 N1 -1.6781 -3.2273 0.6814 N.4 1 UNK 0.2296
6 N2 5.5946 1.8827 1.0906 N.3 1 UNK -0.1976
7 C -2.7547 0.2164 -0.0448 C.3 1 UNK -0.0233
8 C1 -3.3691 0.7864 1.2441 C.3 1 UNK -0.0091
9 C2 -3.8266 0.1401 -1.1441 C.3 1 UNK -0.0091
10 C3 -4.0925 2.1087 0.9764 C.3 1 UNK -0.0319
11 C4 -4.5336 1.4858 -1.3246 C.3 1 UNK -0.0319
12 C5 -2.0512 -1.1034 0.1780 C.3 1 UNK 0.0103
13 C6 -0.6691 -1.3637 -0.0159 C.3 1 UNK 0.0101
14 C7 -2.6474 -2.2633 0.6061 C.3 1 UNK -0.0298
15 C8 -0.4600 -2.7062 0.3075 C.3 1 UNK -0.0193
16 C9 -5.8410 3.2074 -0.2629 C.3 1 UNK -0.0431
17 C10 0.4297 -0.5882 -0.4360 C.3 1 UNK -0.0418
18 C11 1.6942 -1.1830 -0.5167 C.3 1 UNK -0.0389
19 C12 0.7981 -3.3141 0.2314 C.3 1 UNK -0.0092
20 C13 2.8631 -0.3672 -0.9606 C.3 1 UNK -0.0293
21 C14 1.8731 -2.5252 -0.1877 C.3 1 UNK -0.0451
22 C15 3.6053 0.3325 0.1802 C.3 1 UNK 0.0820
23 C16 4.6728 2.6344 1.9611 C.3 1 UNK 0.0055
24 H -5.7820 1.2416 0.2581 H 1 UNK 0.2030
25 H1 -1.9203 -3.9981 0.0589 H 1 UNK 0.2016
26 H2 -1.6159 -3.5627 1.6427 H 1 UNK 0.2016
27 H3 6.3650 2.5098 0.8591 H 1 UNK 0.1473
28 H4 -1.9878 0.8863 -0.3734 H 1 UNK 0.0309
29 H5 -2.5896 0.9535 1.9578 H 1 UNK 0.0320
30 H6 -4.0809 0.0815 1.6200 H 1 UNK 0.0320
31 H7 -4.5502 -0.6006 -0.8747 H 1 UNK 0.0320
32 H8 -3.3478 -0.1166 -2.0659 H 1 UNK 0.0320
33 H9 -4.5570 2.4419 1.8809 H 1 UNK 0.0814
34 H10 -3.3746 2.8251 0.6353 H 1 UNK 0.0814
35 H11 -3.8240 2.2099 -1.6667 H 1 UNK 0.0814
36 H12 -5.3204 1.3624 -2.0392 H 1 UNK 0.0814
37 H13 -2.5045 -0.1495 0.0065 H 1 UNK 0.0360
38 H14 -0.4748 -0.3580 -0.3253 H 1 UNK 0.0360
39 H15 -3.0870 -2.1127 1.5699 H 1 UNK 0.0817
40 H16 -3.4190 -2.5604 -0.0731 H 1 UNK 0.0817
41 H17 0.2599 -3.4941 0.3837 H 1 UNK 0.0853
42 H18 -5.1578 3.9598 -0.5976 H 1 UNK 0.0777
43 H19 -6.2869 3.5156 0.6596 H 1 UNK 0.0777
44 H20 -6.6049 3.0665 -0.9987 H 1 UNK 0.0777
45 H21 0.5129 0.2317 0.2465 H 1 UNK 0.0273
46 H22 0.1969 -0.3463 -1.4520 H 1 UNK 0.0273
47 H23 0.9821 -1.9145 -0.1963 H 1 UNK 0.0301
48 H24 0.7169 -4.1337 -0.4516 H 1 UNK 0.0320
49 H25 1.0332 -3.5800 1.2408 H 1 UNK 0.0320
50 H26 2.5124 0.3799 -1.6416 H 1 UNK 0.0284
51 H27 3.5583 -1.0438 -1.4121 H 1 UNK 0.0284
52 H28 2.5951 -2.5511 0.6016 H 1 UNK 0.0270
53 H29 2.1344 -2.9646 -1.1277 H 1 UNK 0.0270
54 H30 2.9309 1.0067 0.6654 H 1 UNK 0.0515
55 H31 3.9569 -0.4237 0.8506 H 1 UNK 0.0515
56 H32 3.8461 2.0100 2.2288 H 1 UNK 0.0405
57 H33 4.3140 3.4973 1.4400 H 1 UNK 0.0405
58 H34 5.1891 2.9416 2.8465 H 1 UNK 0.0405
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 22 1
5 4 10 1
6 4 11 1
7 4 16 1
8 5 14 1
9 5 15 1
10 6 23 1
11 7 8 1
12 7 9 1
13 7 12 1
14 8 10 1
15 9 11 1
16 12 13 1
17 12 14 1
18 13 15 1
19 13 17 1
20 15 19 1
21 17 18 1
22 18 20 1
23 18 21 1
24 19 21 1
25 20 22 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 16 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 17 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 20 50 1
53 20 51 1
54 21 52 1
55 21 53 1
56 22 54 1
57 22 55 1
58 23 56 1
59 23 57 1
60 23 58 1