@<TRIPOS>MOLECULE
HT2LIG000476
63 67 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 5.2050 -2.3178 -0.8316 C.3 1 UNK 0.0000
2 N2 4.6740 -1.0005 -0.5194 N.pl3 1 UNK 0.0000
3 C3 5.4248 0.1639 -0.5763 C.ar 1 UNK 0.0000
4 C4 4.6011 1.1916 -0.2257 C.ar 1 UNK 0.0000
5 N5 5.0086 2.5461 -0.2001 N.am 1 UNK 0.0000
6 C6 4.2375 3.6447 0.1358 C.2 1 UNK 0.0000
7 O7 3.1008 3.6363 0.6064 O.2 1 UNK 0.0000
8 O8 4.9593 4.7540 -0.1496 O.3 1 UNK 0.0000
9 C9 4.4745 6.0954 0.0010 C.3 1 UNK 0.0000
10 C10 5.6252 6.9693 -0.5273 C.3 1 UNK 0.0000
11 C11 4.2251 6.4398 1.4843 C.3 1 UNK 0.0000
12 C12 3.2224 6.3562 -0.8653 C.3 1 UNK 0.0000
13 C13 3.3106 0.6776 0.0716 C.ar 1 UNK 0.0000
14 C14 3.3659 -0.6752 -0.1359 C.ar 1 UNK 0.0000
15 C15 2.2901 -1.6865 0.0158 C.2 1 UNK 0.0000
16 O16 2.5147 -2.8946 0.0735 O.2 1 UNK 0.0000
17 N17 1.0459 -1.1972 0.0208 N.am 1 UNK 0.0000
18 C18 -0.1434 -2.0374 0.0593 C.3 1 UNK 0.0000
19 C19 -1.4328 -1.2125 0.1741 C.3 1 UNK 0.0000
20 N20 -2.6815 -1.9742 0.1530 N.pl3 1 UNK 0.0000
21 N21 -3.8510 -1.2550 0.2190 N.2 1 UNK 0.0000
22 C22 -4.7200 -2.2273 0.1722 C.ar 1 UNK 0.0000
23 C23 -6.1822 -2.0736 0.2079 C.ar 1 UNK 0.0000
24 C24 -6.7813 -0.7986 0.3068 C.ar 1 UNK 0.0000
25 C25 -8.1828 -0.6715 0.3409 C.ar 1 UNK 0.0000
26 C26 -8.9969 -1.8173 0.2759 C.ar 1 UNK 0.0000
27 C27 -8.4127 -3.0947 0.1772 C.ar 1 UNK 0.0000
28 C28 -7.0073 -3.2456 0.1424 C.ar 1 UNK 0.0000
29 C29 -6.4254 -4.6440 0.0379 C.2 1 UNK 0.0000
30 O30 -7.1271 -5.6548 -0.0224 O.2 1 UNK 0.0000
31 C31 -4.9408 -4.7304 0.0122 C.ar 1 UNK 0.0000
32 C32 -4.1462 -5.8933 -0.0751 C.ar 1 UNK 0.0000
33 C33 -2.7389 -5.7823 -0.0853 C.ar 1 UNK 0.0000
34 C34 -2.1253 -4.5101 -0.0106 C.ar 1 UNK 0.0000
35 C35 -2.8939 -3.3531 0.0722 C.ar 1 UNK 0.0000
36 C36 -4.2589 -3.5194 0.0813 C.ar 1 UNK 0.0000
37 H37 6.2370 -2.2415 -1.1740 H 1 UNK 0.0000
38 H38 5.1776 -2.9475 0.0585 H 1 UNK 0.0000
39 H39 4.6101 -2.7814 -1.6192 H 1 UNK 0.0000
40 H40 6.4668 0.1440 -0.8637 H 1 UNK 0.0000
41 H41 5.9343 2.7718 -0.5236 H 1 UNK 0.0000
42 H42 5.3776 8.0299 -0.4695 H 1 UNK 0.0000
43 H43 6.5400 6.8131 0.0459 H 1 UNK 0.0000
44 H44 5.8495 6.7410 -1.5702 H 1 UNK 0.0000
45 H45 3.4050 5.8595 1.9079 H 1 UNK 0.0000
46 H46 5.1100 6.2475 2.0918 H 1 UNK 0.0000
47 H47 3.9654 7.4917 1.6050 H 1 UNK 0.0000
48 H48 2.3535 5.8012 -0.5107 H 1 UNK 0.0000
49 H49 2.9476 7.4112 -0.8538 H 1 UNK 0.0000
50 H50 3.3928 6.0705 -1.9039 H 1 UNK 0.0000
51 H51 2.4380 1.2306 0.3881 H 1 UNK 0.0000
52 H52 0.9456 -0.1962 -0.0490 H 1 UNK 0.0000
53 H53 -0.0582 -2.7174 0.9090 H 1 UNK 0.0000
54 H54 -0.1579 -2.6310 -0.8561 H 1 UNK 0.0000
55 H55 -1.4159 -0.6329 1.0982 H 1 UNK 0.0000
56 H56 -1.4780 -0.4925 -0.6443 H 1 UNK 0.0000
57 H57 -6.1628 0.0864 0.3575 H 1 UNK 0.0000
58 H58 -8.6334 0.3077 0.4171 H 1 UNK 0.0000
59 H59 -10.0725 -1.7175 0.3020 H 1 UNK 0.0000
60 H60 -9.0519 -3.9659 0.1283 H 1 UNK 0.0000
61 H61 -4.6205 -6.8638 -0.1328 H 1 UNK 0.0000
62 H62 -2.1293 -6.6734 -0.1502 H 1 UNK 0.0000
63 H63 -1.0488 -4.4746 -0.0192 H 1 UNK 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 37 1
3 1 38 1
4 1 39 1
5 2 14 ar
6 2 3 ar
7 3 4 ar
8 3 40 1
9 4 5 1
10 4 13 ar
11 5 6 am BACKBONE|DICT|INTERRES
12 5 41 1
13 6 7 2
14 6 8 1
15 8 9 1
16 9 10 1
17 9 11 1
18 9 12 1
19 10 42 1
20 10 43 1
21 10 44 1
22 11 45 1
23 11 46 1
24 11 47 1
25 12 48 1
26 12 49 1
27 12 50 1
28 13 14 ar
29 13 51 1
30 14 15 1
31 15 16 2
32 15 17 am BACKBONE|DICT|INTERRES
33 17 18 1
34 17 52 1
35 18 19 1
36 18 53 1
37 18 54 1
38 19 20 1
39 19 55 1
40 19 56 1
41 20 35 ar
42 20 21 ar
43 21 22 ar
44 22 36 ar
45 22 23 1
46 23 28 ar
47 23 24 ar
48 24 25 ar
49 24 57 1
50 25 26 ar
51 25 58 1
52 26 27 ar
53 26 59 1
54 27 28 ar
55 27 60 1
56 28 29 1
57 29 30 2
58 29 31 1
59 31 36 ar
60 31 32 ar
61 32 33 ar
62 32 61 1
63 33 34 ar
64 33 62 1
65 34 35 ar
66 34 63 1
67 35 36 ar
@<TRIPOS>SUBSTRUCTURE
1 UNK 1 GROUP 0 **** 0 ROOT