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|
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
47 48 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C7 5.3396 -2.6400 -1.5870 C.ar 1 UNK1 0.000000
2 C10 3.5580 -3.6792 -0.4359 C.ar 1 UNK1 0.000000
3 C6 4.4453 -1.8422 -2.2884 C.ar 1 UNK1 0.000000
4 C9 2.6704 -2.8916 -1.1139 C.ar 1 UNK1 0.000000
5 C16 7.0067 -10.7660 -0.4647 C.ar 1 UNK1 0.000000
6 C14 5.7640 -8.7651 -0.8042 C.ar 1 UNK1 0.000000
7 C17 7.7970 -8.7280 0.4796 C.ar 1 UNK1 0.000000
8 C8 4.9000 -3.5497 -0.6554 C.ar 1 UNK1 0.000000
9 C15 5.9116 -10.1228 -1.0139 C.ar 1 UNK1 0.000000
10 C18 7.9370 -10.0717 0.2773 C.ar 1 UNK1 0.000000
11 C13 6.7128 -8.0798 -0.0566 C.ar 1 UNK1 0.000000
12 C5 3.1073 -1.9594 -2.0348 C.ar 1 UNK1 0.000000
13 C12 5.8573 -5.8453 -0.4136 C.2 1 UNK1 0.000000
14 C1 3.1396 0.0131 -4.4004 C.2 1 UNK1 0.000000
15 C19 4.9256 -10.8946 -1.8195 C.3 1 UNK1 0.000000
16 C20 9.1337 -10.7257 0.8780 C.3 1 UNK1 0.000000
17 C3 2.7996 1.1998 -2.3157 C.3 1 UNK1 0.000000
18 C4 0.9225 0.5171 -3.7987 C.3 1 UNK1 0.000000
19 C11 5.8796 -4.4202 0.0916 C.3 1 UNK1 0.000000
20 C2 2.2461 0.0939 -3.1874 C.3 1 UNK1 0.000000
21 N1 6.6936 -6.7017 0.2296 N.am 1 UNK1 0.000000
22 O1 2.9925 -1.0297 -5.1049 O.co2 1 UNK1 0.000000
23 O4 5.0901 -6.2150 -1.2786 O.2 1 UNK1 0.000000
24 O2 3.9069 0.9862 -4.5755 O.co2 1 UNK1 0.000000
25 O3 2.0958 -1.2540 -2.6834 O.3 1 UNK1 0.000000
26 H8 6.4029 -2.5378 -1.7727 H 1 UNK1 0.000000
27 H10 3.1976 -4.3970 0.2916 H 1 UNK1 0.000000
28 H7 4.8057 -1.1244 -3.0160 H 1 UNK1 0.000000
29 H9 1.6082 -3.0007 -0.9261 H 1 UNK1 0.000000
30 H15 7.1365 -11.8306 -0.6241 H 1 UNK1 0.000000
31 H14 4.9156 -8.2373 -1.2261 H 1 UNK1 0.000000
32 H16 8.5290 -8.1823 1.0635 H 1 UNK1 0.000000
33 H17 4.2037 -11.3779 -1.1565 H 1 UNK1 0.000000
34 H18 4.3954 -10.2229 -2.4985 H 1 UNK1 0.000000
35 H19 5.4437 -11.6601 -2.4036 H 1 UNK1 0.000000
36 H20 9.9064 -10.8550 0.1159 H 1 UNK1 0.000000
37 H21 9.5268 -10.1049 1.6869 H 1 UNK1 0.000000
38 H22 8.8584 -11.7042 1.2792 H 1 UNK1 0.000000
39 H1 2.1959 1.3069 -1.4112 H 1 UNK1 0.000000
40 H2 2.7898 2.1496 -2.8566 H 1 UNK1 0.000000
41 H3 3.8289 0.9741 -2.0242 H 1 UNK1 0.000000
42 H4 0.1620 0.6195 -3.0211 H 1 UNK1 0.000000
43 H5 0.5837 -0.2286 -4.5224 H 1 UNK1 0.000000
44 H6 1.0308 1.4766 -4.3106 H 1 UNK1 0.000000
45 H11 6.8905 -4.0240 -0.0320 H 1 UNK1 0.000000
46 H12 5.6276 -4.4255 1.1551 H 1 UNK1 0.000000
47 H13 7.3213 -6.3554 0.9483 H 1 UNK1 0.000000
@<TRIPOS>BOND
1 14 24 1
2 14 22 1
3 14 20 1
4 20 25 1
5 25 12 1
6 12 4 1
7 4 2 1
8 8 2 1
9 8 19 1
10 19 13 1
11 13 21 1
12 21 11 1
13 11 7 1
14 7 10 1
15 10 16 1
16 5 10 1
17 9 5 1
18 9 15 1
19 6 9 1
20 11 6 1
21 13 23 1
22 1 8 1
23 3 1 1
24 12 3 1
25 20 18 1
26 20 17 1
27 4 29 1
28 2 27 1
29 19 46 1
30 19 45 1
31 21 47 1
32 7 32 1
33 16 38 1
34 16 37 1
35 16 36 1
36 5 30 1
37 15 35 1
38 15 34 1
39 15 33 1
40 6 31 1
41 1 26 1
42 3 28 1
43 18 44 1
44 18 43 1
45 18 42 1
46 17 41 1
47 17 40 1
48 17 39 1
@<TRIPOS>SUBSTRUCTURE
1 UNK1 1 **** 0 **** ****
@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
47 48 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C7 4.1862 -2.8372 -0.3456 C.ar 1 UNK1 0.000000
2 C10 3.2187 -4.1798 -2.0514 C.ar 1 UNK1 0.000000
3 C6 4.0794 -1.7074 -1.1480 C.ar 1 UNK1 0.000000
4 C9 3.1078 -3.0583 -2.8446 C.ar 1 UNK1 0.000000
5 C16 7.4920 -10.6132 -0.6150 C.ar 1 UNK1 0.000000
6 C14 6.0884 -9.3437 0.8500 C.ar 1 UNK1 0.000000
7 C17 6.4112 -8.6486 -1.4195 C.ar 1 UNK1 0.000000
8 C8 3.7697 -4.0788 -0.7893 C.ar 1 UNK1 0.000000
9 C15 6.9171 -10.4180 0.6331 C.ar 1 UNK1 0.000000
10 C18 7.2502 -9.7232 -1.6480 C.ar 1 UNK1 0.000000
11 C13 5.8438 -8.4622 -0.1711 C.ar 1 UNK1 0.000000
12 C5 3.5236 -1.8259 -2.3962 C.ar 1 UNK1 0.000000
13 C12 5.0637 -6.1489 -0.3242 C.2 1 UNK1 0.000000
14 C1 4.6031 1.0585 -2.5372 C.2 1 UNK1 0.000000
15 C19 7.1755 -11.3450 1.7538 C.3 1 UNK1 0.000000
16 C20 7.8820 -9.9333 -3.0045 C.3 1 UNK1 0.000000
17 C3 2.1498 0.9197 -2.0618 C.3 1 UNK1 0.000000
18 C4 3.1647 1.3777 -4.3041 C.3 1 UNK1 0.000000
19 C11 3.8865 -5.3007 0.0807 C.3 1 UNK1 0.000000
20 C2 3.2620 0.5762 -3.0213 C.3 1 UNK1 0.000000
21 N1 4.9713 -7.4145 0.1568 N.am 1 UNK1 0.000000
22 O1 5.5305 0.6006 -3.2621 O.co2 1 UNK1 0.000000
23 O4 5.9725 -5.7304 -1.0121 O.2 1 UNK1 0.000000
24 O2 4.6379 1.8043 -1.5239 O.co2 1 UNK1 0.000000
25 O3 3.3829 -0.8145 -3.3536 O.3 1 UNK1 0.000000
26 H8 4.6187 -2.7457 0.6446 H 1 UNK1 0.000000
27 H10 2.8805 -5.1411 -2.4218 H 1 UNK1 0.000000
28 H7 4.4269 -0.7445 -0.7913 H 1 UNK1 0.000000
29 H9 2.6831 -3.1487 -3.8380 H 1 UNK1 0.000000
30 H15 8.1514 -11.4579 -0.7756 H 1 UNK1 0.000000
31 H14 5.6338 -9.1936 1.8215 H 1 UNK1 0.000000
32 H16 6.2057 -7.9437 -2.2172 H 1 UNK1 0.000000
33 H17 8.1128 -11.0767 2.2489 H 1 UNK1 0.000000
34 H18 6.3583 -11.2883 2.4780 H 1 UNK1 0.000000
35 H19 7.2495 -12.3687 1.3778 H 1 UNK1 0.000000
36 H20 7.3189 -10.6851 -3.5622 H 1 UNK1 0.000000
37 H21 7.8781 -8.9942 -3.5639 H 1 UNK1 0.000000
38 H22 8.9135 -10.2735 -2.8838 H 1 UNK1 0.000000
39 H1 1.1936 0.5500 -2.4423 H 1 UNK1 0.000000
40 H2 2.0796 2.0032 -1.9348 H 1 UNK1 0.000000
41 H3 2.3367 0.4652 -1.0859 H 1 UNK1 0.000000
42 H4 2.2247 1.1586 -4.8176 H 1 UNK1 0.000000
43 H5 3.9930 1.1284 -4.9716 H 1 UNK1 0.000000
44 H6 3.2014 2.4485 -4.0872 H 1 UNK1 0.000000
45 H11 4.0181 -4.9987 1.1229 H 1 UNK1 0.000000
46 H12 2.9780 -5.9019 -0.0046 H 1 UNK1 0.000000
47 H13 4.1662 -7.6587 0.7249 H 1 UNK1 0.000000
@<TRIPOS>BOND
1 14 24 1
2 14 22 1
3 14 20 1
4 20 25 1
5 25 12 1
6 12 4 1
7 4 2 1
8 8 2 1
9 8 19 1
10 19 13 1
11 13 21 1
12 21 11 1
13 11 7 1
14 7 10 1
15 10 16 1
16 5 10 1
17 9 5 1
18 9 15 1
19 6 9 1
20 11 6 1
21 13 23 1
22 1 8 1
23 3 1 1
24 12 3 1
25 20 18 1
26 20 17 1
27 4 29 1
28 2 27 1
29 19 46 1
30 19 45 1
31 21 47 1
32 7 32 1
33 16 38 1
34 16 37 1
35 16 36 1
36 5 30 1
37 15 35 1
38 15 34 1
39 15 33 1
40 6 31 1
41 1 26 1
42 3 28 1
43 18 44 1
44 18 43 1
45 18 42 1
46 17 41 1
47 17 40 1
48 17 39 1
@<TRIPOS>SUBSTRUCTURE
1 UNK1 1 **** 0 **** ****
|
