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remdes.mol2
165 lines (164 loc) · 7.75 KB
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remdes.mol2
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@<TRIPOS>MOLECULE
*****
77 80 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -7.2841 5.7194 1.4272 C.3 1 LIG1 0.0000
2 C -5.7796 5.6507 1.6442 C.3 1 LIG1 0.0000
3 C -5.3606 5.3930 3.1124 C.3 1 LIG1 0.0000
4 C -3.8217 5.3169 3.1894 C.3 1 LIG1 0.2800
5 O -3.3444 4.2456 2.3529 O.3 1 LIG1 -0.4300
6 C -3.4694 2.9806 2.8530 C.2 1 LIG1 0.6590
7 O -3.8426 2.6956 3.9826 O.2 1 LIG1 -0.5700
8 C -3.0344 1.9700 1.7977 C.3 1 LIG1 0.3310
9 H -3.2670 2.3846 0.8086 H 1 LIG1 0.0000
10 N -1.5769 1.8128 1.9127 N.3 1 LIG1 -0.8979
11 P -0.9835 0.6419 0.7105 P.3 1 LIG1 1.5103
12 O 0.4441 0.9969 1.1279 O.2 1 LIG1 -0.7000
13 O -1.5748 -0.6064 1.5845 O.3 1 LIG1 -0.3537
14 C -0.9355 -1.6918 2.0632 C.ar 1 LIG1 0.0825
15 C -1.6817 -2.8639 2.1782 C.ar 1 LIG1 -0.1500
16 C -1.0656 -4.0027 2.6790 C.ar 1 LIG1 -0.1500
17 C 0.2762 -3.9478 3.0633 C.ar 1 LIG1 -0.1500
18 C 0.9969 -2.7609 2.9632 C.ar 1 LIG1 -0.1500
19 C 0.3815 -1.6276 2.4733 C.ar 1 LIG1 -0.1500
20 O -0.4069 -0.4961 -0.4580 O.3 1 LIG1 -0.5512
21 C -1.2849 -0.8185 -1.5197 C.3 1 LIG1 0.2800
22 C -0.5804 -1.7957 -2.4651 C.3 1 LIG1 0.2800
23 H -1.2385 -2.0043 -3.3159 H 1 LIG1 0.0000
24 O 0.6216 -1.1802 -3.0099 O.3 1 LIG1 -0.5600
25 C 1.7209 -2.1341 -2.8754 C.3 1 LIG1 0.6600
26 C 1.3368 -2.9460 -1.6195 C.3 1 LIG1 0.2800
27 H 1.5506 -2.3657 -0.7125 H 1 LIG1 0.0000
28 C -0.1651 -3.0873 -1.7595 C.3 1 LIG1 0.2800
29 H -0.6606 -3.2583 -0.8007 H 1 LIG1 0.0000
30 O -0.4858 -4.2163 -2.5816 O.3 1 LIG1 -0.6800
31 O 1.9349 -4.2391 -1.4780 O.3 1 LIG1 -0.6800
32 C 1.7999 -2.9813 -4.0808 C.1 1 LIG1 0.3571
33 N 1.8323 -3.6784 -5.0448 N.1 1 LIG1 -0.5571
34 C 2.9891 -1.3160 -2.7172 C.ar 1 LIG1 -0.3316
35 C 3.3057 -0.0336 -3.1539 C.ar 1 LIG1 -0.1500
36 C 4.6169 0.2734 -2.7105 C.ar 1 LIG1 -0.1500
37 C 5.0757 -0.8345 -2.0364 C.ar 1 LIG1 -0.2366
38 N 4.1077 -1.7922 -2.0637 N.ar 1 LIG1 0.5052
39 N 4.2485 -3.0085 -1.5011 N.ar 1 LIG1 -0.6520
40 C 5.3825 -3.1876 -0.8932 C.ar 1 LIG1 0.6010
41 N 6.4197 -2.2986 -0.7992 N.ar 1 LIG1 -0.6610
42 C 6.2936 -1.1332 -1.3554 C.ar 1 LIG1 0.5850
43 N 7.3448 -0.2691 -1.2675 N.pl3 1 LIG1 -0.8500
44 C -3.7792 0.6344 1.9157 C.3 1 LIG1 0.0000
45 C -5.9686 6.4475 4.0562 C.3 1 LIG1 0.0000
46 C -5.6443 6.2517 5.5284 C.3 1 LIG1 0.0000
47 H -7.5060 5.7669 0.3569 H 1 LIG1 0.0000
48 H -7.7135 6.6157 1.8844 H 1 LIG1 0.0000
49 H -7.7836 4.8392 1.8433 H 1 LIG1 0.0000
50 H -5.3291 6.5869 1.2921 H 1 LIG1 0.0000
51 H -5.3840 4.8519 1.0050 H 1 LIG1 0.0000
52 H -5.7639 4.4121 3.3962 H 1 LIG1 0.0000
53 H -3.4441 5.1920 4.2098 H 1 LIG1 0.0000
54 H -3.3772 6.2391 2.7950 H 1 LIG1 0.0000
55 H -1.3074 1.4586 2.8263 H 1 LIG1 0.3600
56 H -2.7283 -2.8926 1.8811 H 1 LIG1 0.1500
57 H -1.6249 -4.9286 2.7740 H 1 LIG1 0.1500
58 H 0.7673 -4.8305 3.4560 H 1 LIG1 0.1500
59 H 2.0348 -2.6940 3.2692 H 1 LIG1 0.1500
60 H 0.9431 -0.7038 2.4343 H 1 LIG1 0.1500
61 H -1.5516 0.1026 -2.0461 H 1 LIG1 0.0000
62 H -2.1938 -1.2738 -1.1120 H 1 LIG1 0.0000
63 H 0.1163 -4.9338 -2.2889 H 1 LIG1 0.4000
64 H 2.9050 -4.0792 -1.4870 H 1 LIG1 0.4000
65 H 2.6501 0.6227 -3.7147 H 1 LIG1 0.1500
66 H 5.1540 1.2018 -2.8567 H 1 LIG1 0.1500
67 H 5.5408 -4.1602 -0.3961 H 1 LIG1 0.0600
68 H 8.2020 -0.7267 -0.9782 H 1 LIG1 0.4000
69 H 7.4638 0.3636 -2.0478 H 1 LIG1 0.4000
70 H -4.8558 0.7121 1.7812 H 1 LIG1 0.0000
71 H -3.5624 0.1467 2.8758 H 1 LIG1 0.0000
72 H -3.5021 -0.0442 1.1004 H 1 LIG1 0.0000
73 H -7.0604 6.4195 3.9665 H 1 LIG1 0.0000
74 H -5.6485 7.4505 3.7530 H 1 LIG1 0.0000
75 H -5.6569 5.1955 5.8132 H 1 LIG1 0.0000
76 H -6.3804 6.7765 6.1488 H 1 LIG1 0.0000
77 H -4.6636 6.6756 5.7587 H 1 LIG1 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 2
7 6 8 1
8 8 9 1
9 8 10 1
10 10 11 1
11 11 12 2
12 11 13 1
13 13 14 1
14 14 15 ar
15 15 16 ar
16 16 17 ar
17 17 18 ar
18 18 19 ar
19 14 19 ar
20 11 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 22 24 1
25 24 25 1
26 25 26 1
27 26 27 1
28 26 28 1
29 28 29 1
30 22 28 1
31 28 30 1
32 26 31 1
33 32 33 3
34 34 35 ar
35 35 36 ar
36 36 37 ar
37 37 38 ar
38 34 38 ar
39 38 39 ar
40 39 40 ar
41 40 41 ar
42 41 42 ar
43 37 42 ar
44 42 43 1
45 8 44 1
46 3 45 1
47 45 46 1
48 25 34 1
49 25 32 1
50 1 47 1
51 1 48 1
52 1 49 1
53 2 50 1
54 2 51 1
55 3 52 1
56 4 53 1
57 4 54 1
58 10 55 1
59 15 56 1
60 16 57 1
61 17 58 1
62 18 59 1
63 19 60 1
64 21 61 1
65 21 62 1
66 30 63 1
67 31 64 1
68 35 65 1
69 36 66 1
70 40 67 1
71 43 68 1
72 43 69 1
73 44 70 1
74 44 71 1
75 44 72 1
76 45 73 1
77 45 74 1
78 46 75 1
79 46 76 1
80 46 77 1