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@<TRIPOS>MOLECULE
Cpptraj Generated mol2 file.
82 71 13 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 H1 13.4466 12.5226 14.5582 HC 1 ACE 0.112300
2 CH3 13.4466 13.6126 14.5582 CT 1 ACE -0.366200
3 H2 12.9329 13.9764 15.4481 HC 1 ACE 0.112300
4 H3 12.9329 13.9764 13.6684 HC 1 ACE 0.112300
5 C 14.8740 14.1634 14.5582 C 1 ACE 0.597200
6 O 15.8372 13.4000 14.5582 O 1 ACE -0.567900
7 N 15.0020 15.4922 14.5582 N 2 ALA -0.415700
8 H 14.1797 16.0787 14.5582 H 2 ALA 0.271900
9 CA 16.2999 16.1365 14.5582 CX 2 ALA 0.033700
10 HA 16.8542 15.8381 15.4480 H1 2 ALA 0.082300
11 CB 17.1079 15.7434 13.3261 CT 2 ALA -0.182500
12 HB1 16.5699 16.0439 12.4270 HC 2 ALA 0.060300
13 HB2 18.0771 16.2415 13.3524 HC 2 ALA 0.060300
14 HB3 17.2552 14.6634 13.3168 HC 2 ALA 0.060300
15 C 16.1593 17.6520 14.5582 C 2 ALA 0.597300
16 O 15.0473 18.1753 14.5582 O 2 ALA -0.567900
17 N 17.2927 18.3575 14.5582 N 3 NME -0.415700
18 H 18.1836 17.8817 14.5582 H 3 NME 0.271900
19 CH3 17.2927 19.8065 14.5582 CT 3 NME -0.149000
20 HH31 16.2652 20.1703 14.5582 H1 3 NME 0.097600
21 HH32 17.8064 20.1703 15.4481 H1 3 NME 0.097600
22 HH33 17.8064 20.1703 13.6684 H1 3 NME 0.097600
23 HC1 20.9608 14.5780 16.8448 H1 4 MOH 0.037200
24 C1 19.9088 14.2940 16.8638 CT 4 MOH 0.116600
25 HC2 19.3738 14.8970 17.5978 H1 4 MOH 0.037200
26 HC3 19.8508 13.2380 17.1298 H1 4 MOH 0.037200
27 O1 19.3338 14.5020 15.5928 OH 4 MOH -0.649700
28 HO1 18.4618 14.1000 15.5898 HO 4 MOH 0.421500
29 HC1 12.3290 11.8570 12.4330 H1 5 MOH 0.037200
30 C1 12.5750 10.9740 11.8430 CT 5 MOH 0.116600
31 HC2 12.7100 11.2490 10.7970 H1 5 MOH 0.037200
32 HC3 11.7950 10.2180 11.9230 H1 5 MOH 0.037200
33 O1 13.7510 10.4320 12.2880 OH 5 MOH -0.649700
34 HO1 13.6090 10.1560 13.1960 HO 5 MOH 0.421500
35 HC1 9.2420 11.5470 14.0958 H1 6 MOH 0.037200
36 C1 9.9100 12.2330 14.6178 CT 6 MOH 0.116600
37 HC2 9.7200 13.2610 14.3128 H1 6 MOH 0.037200
38 HC3 10.9350 11.9550 14.3748 H1 6 MOH 0.037200
39 O1 9.7340 12.0880 15.9978 OH 6 MOH -0.649700
40 HO1 8.7970 12.1400 16.1968 HO 6 MOH 0.421500
41 HC1 15.5238 12.0760 11.1430 H1 7 MOH 0.037200
42 C1 16.0758 12.4990 10.3040 CT 7 MOH 0.116600
43 HC2 15.3888 12.5770 9.4610 H1 7 MOH 0.037200
44 HC3 16.8788 11.8100 10.0410 H1 7 MOH 0.037200
45 O1 16.5978 13.7990 10.6780 OH 7 MOH -0.649700
46 HO1 17.5198 13.6770 10.9130 HO 7 MOH 0.421500
47 HC1 16.7798 20.9788 10.2730 H1 8 MOH 0.037200
48 C1 17.8438 21.0808 10.4900 CT 8 MOH 0.116600
49 HC2 18.2608 20.0768 10.5680 H1 8 MOH 0.037200
50 HC3 18.0038 21.5718 11.4500 H1 8 MOH 0.037200
51 O1 18.4718 21.7818 9.4310 OH 8 MOH -0.649700
52 HO1 19.4098 21.8008 9.6320 HO 8 MOH 0.421500
53 HC1 16.7778 11.6750 18.8858 H1 9 MOH 0.037200
54 C1 17.6028 12.0950 18.3098 CT 9 MOH 0.116600
55 HC2 18.5378 11.8550 18.8168 H1 9 MOH 0.037200
56 HC3 17.5038 13.1790 18.2598 H1 9 MOH 0.037200
57 O1 17.6158 11.5090 17.0128 OH 9 MOH -0.649700
58 HO1 16.9308 11.9440 16.5008 HO 9 MOH 0.421500
59 HC1 22.5808 17.3750 13.8648 H1 10 MOH 0.037200
60 C1 22.0988 16.7410 14.6088 CT 10 MOH 0.116600
61 HC2 22.4628 16.9650 15.6118 H1 10 MOH 0.037200
62 HC3 22.3288 15.7040 14.3648 H1 10 MOH 0.037200
63 O1 20.6978 16.8380 14.4638 OH 10 MOH -0.649700
64 HO1 20.3278 16.0390 14.8458 HO 10 MOH 0.421500
65 HC1 11.0960 11.2120 18.4828 H1 11 MOH 0.037200
66 C1 11.8570 11.1490 17.7038 CT 11 MOH 0.116600
67 HC2 12.8240 10.9060 18.1448 H1 11 MOH 0.037200
68 HC3 11.9380 12.1280 17.2318 H1 11 MOH 0.037200
69 O1 11.4370 10.1180 16.7868 OH 11 MOH -0.649700
70 HO1 10.8910 10.5580 16.1308 HO 11 MOH 0.421500
71 HC1 19.3338 23.1418 18.5938 H1 12 MOH 0.037200
72 C1 19.2138 22.0608 18.5278 CT 12 MOH 0.116600
73 HC2 20.0078 21.6178 19.1288 H1 12 MOH 0.037200
74 HC3 19.3218 21.7378 17.4918 H1 12 MOH 0.037200
75 O1 17.9428 21.6768 19.0338 OH 12 MOH -0.649700
76 HO1 18.0348 20.7678 19.3298 HO 12 MOH 0.421500
77 HC1 20.0288 12.2830 12.8410 H1 13 MOH 0.037200
78 C1 20.0378 12.3610 11.7540 CT 13 MOH 0.116600
79 HC2 19.5398 11.4970 11.3130 H1 13 MOH 0.037200
80 HC3 21.0748 12.3660 11.4200 H1 13 MOH 0.037200
81 O1 19.3928 13.5370 11.2870 OH 13 MOH -0.649700
82 HO1 19.8348 14.3070 11.6520 HO 13 MOH 0.421500
@<TRIPOS>BOND
1 5 6 1
2 5 7 1
3 2 5 1
4 15 16 1
5 15 17 1
6 9 11 1
7 9 15 1
8 7 9 1
9 17 19 1
10 27 24 1
11 33 30 1
12 39 36 1
13 45 42 1
14 51 48 1
15 57 54 1
16 63 60 1
17 69 66 1
18 75 72 1
19 81 78 1
20 2 3 1
21 2 4 1
22 1 2 1
23 11 12 1
24 11 13 1
25 11 14 1
26 9 10 1
27 7 8 1
28 19 20 1
29 19 21 1
30 19 22 1
31 17 18 1
32 24 23 1
33 25 24 1
34 26 24 1
35 28 27 1
36 30 29 1
37 31 30 1
38 32 30 1
39 34 33 1
40 36 35 1
41 37 36 1
42 38 36 1
43 40 39 1
44 42 41 1
45 43 42 1
46 44 42 1
47 46 45 1
48 48 47 1
49 49 48 1
50 50 48 1
51 52 51 1
52 54 53 1
53 55 54 1
54 56 54 1
55 58 57 1
56 60 59 1
57 61 60 1
58 62 60 1
59 64 63 1
60 66 65 1
61 67 66 1
62 68 66 1
63 70 69 1
64 72 71 1
65 73 72 1
66 74 72 1
67 76 75 1
68 78 77 1
69 79 78 1
70 80 78 1
71 82 81 1
@<TRIPOS>SUBSTRUCTURE
1 ACE 1 **** 0 **** ****
2 ALA 7 **** 0 **** ****
3 NME 17 **** 0 **** ****
4 MOH 23 **** 0 **** ****
5 MOH 29 **** 0 **** ****
6 MOH 35 **** 0 **** ****
7 MOH 41 **** 0 **** ****
8 MOH 47 **** 0 **** ****
9 MOH 53 **** 0 **** ****
10 MOH 59 **** 0 **** ****
11 MOH 65 **** 0 **** ****
12 MOH 71 **** 0 **** ****
13 MOH 77 **** 0 **** ****
|
