@<TRIPOS>MOLECULE
HT2LIG001053
47 50 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.0998 6.1886 -0.7310 C.3 1 UNK 0.0000
2 N2 1.8591 5.4644 -0.4774 N.3 1 UNK 0.0000
3 C3 1.1857 6.0868 0.6598 C.3 1 UNK 0.0000
4 C4 2.1698 4.0575 -0.2282 C.3 1 UNK 0.0000
5 C5 0.8956 3.1773 -0.2620 C.3 1 UNK 0.0000
6 N6 1.0147 1.6920 -0.1397 N.am 1 UNK 0.0000
7 C7 2.1906 1.0386 0.1028 C.2 1 UNK 0.0000
8 O8 3.2772 1.6014 0.2433 O.2 1 UNK 0.0000
9 C9 2.1805 -0.4671 0.2191 C.ar 1 UNK 0.0000
10 C10 3.3770 -1.1926 0.4348 C.ar 1 UNK 0.0000
11 C11 3.3806 -2.5900 0.5721 C.ar 1 UNK 0.0000
12 C12 2.1713 -3.2959 0.5020 C.ar 1 UNK 0.0000
13 C13 0.9558 -2.6188 0.2854 C.ar 1 UNK 0.0000
14 C14 -0.2826 -3.2842 0.2202 C.ar 1 UNK 0.0000
15 C15 -1.4882 -2.5908 -0.0015 C.ar 1 UNK 0.0000
16 C16 -1.4163 -1.1921 -0.1677 C.ar 1 UNK 0.0000
17 C17 -0.2005 -0.4713 -0.0956 C.ar 1 UNK 0.0000
18 C18 -0.1717 1.0276 -0.2580 C.2 1 UNK 0.0000
19 O19 -1.2421 1.6044 -0.4729 O.2 1 UNK 0.0000
20 C20 0.9797 -1.2065 0.1373 C.ar 1 UNK 0.0000
21 C21 -2.7835 -3.3057 -0.0430 C.ar 1 UNK 0.0000
22 C22 -3.9693 -2.6913 0.4249 C.ar 1 UNK 0.0000
23 C23 -5.2011 -3.3741 0.4018 C.ar 1 UNK 0.0000
24 C24 -5.2690 -4.6920 -0.0840 C.ar 1 UNK 0.0000
25 C25 -4.1007 -5.3212 -0.5519 C.ar 1 UNK 0.0000
26 O26 -4.1465 -6.6019 -1.0192 O.3 1 UNK 0.0000
27 C27 -2.8744 -4.6294 -0.5363 C.ar 1 UNK 0.0000
28 H28 3.7790 6.1357 0.1221 H 1 UNK 0.0000
29 H29 2.8976 7.2403 -0.9398 H 1 UNK 0.0000
30 H30 3.6163 5.7797 -1.6006 H 1 UNK 0.0000
31 H31 0.2054 5.6455 0.8369 H 1 UNK 0.0000
32 H32 1.0201 7.1485 0.4707 H 1 UNK 0.0000
33 H33 1.7728 5.9950 1.5755 H 1 UNK 0.0000
34 H34 2.8484 3.7182 -1.0133 H 1 UNK 0.0000
35 H35 2.6978 3.9620 0.7230 H 1 UNK 0.0000
36 H36 0.2257 3.5060 0.5330 H 1 UNK 0.0000
37 H37 0.3846 3.4048 -1.2008 H 1 UNK 0.0000
38 H38 4.3179 -0.6639 0.5017 H 1 UNK 0.0000
39 H39 4.3091 -3.1178 0.7371 H 1 UNK 0.0000
40 H40 2.1785 -4.3704 0.6153 H 1 UNK 0.0000
41 H41 -0.3023 -4.3544 0.3604 H 1 UNK 0.0000
42 H42 -2.3266 -0.6417 -0.3590 H 1 UNK 0.0000
43 H43 -3.9419 -1.6866 0.8209 H 1 UNK 0.0000
44 H44 -6.0941 -2.8857 0.7638 H 1 UNK 0.0000
45 H45 -6.2179 -5.2070 -0.0910 H 1 UNK 0.0000
46 H46 -5.0046 -6.9942 -0.9752 H 1 UNK 0.0000
47 H47 -1.9957 -5.1315 -0.9128 H 1 UNK 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 28 1
3 1 29 1
4 1 30 1
5 2 3 1
6 2 4 1
7 3 31 1
8 3 32 1
9 3 33 1
10 4 5 1
11 4 34 1
12 4 35 1
13 5 6 1
14 5 36 1
15 5 37 1
16 6 18 am BACKBONE|DICT|INTERRES
17 6 7 am BACKBONE|DICT|INTERRES
18 7 8 2
19 7 9 1
20 9 20 ar
21 9 10 ar
22 10 11 ar
23 10 38 1
24 11 12 ar
25 11 39 1
26 12 13 ar
27 12 40 1
28 13 20 ar
29 13 14 ar
30 14 15 ar
31 14 41 1
32 15 16 ar
33 15 21 1
34 16 17 ar
35 16 42 1
36 17 18 1
37 17 20 ar
38 18 19 2
39 21 27 ar
40 21 22 ar
41 22 23 ar
42 22 43 1
43 23 24 ar
44 23 44 1
45 24 25 ar
46 24 45 1
47 25 26 1
48 25 27 ar
49 26 46 1
50 27 47 1
@<TRIPOS>SUBSTRUCTURE
1 UNK 1 GROUP 0 **** 0 ROOT