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### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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@<TRIPOS>MOLECULE
1a08_ligand
80 80 1 0 0
SMALL
GAST_HUCK
@<TRIPOS>ATOM
1 C 41.3330 7.6410 24.6710 C.2 1 ACE 0.1753
2 O 41.0370 8.8260 24.9230 O.2 1 ACE -0.3972
3 CH3 41.5940 6.6140 25.7620 C.3 1 ACE 0.0258
4 N 41.6110 7.1210 23.4750 N.am 1 FTY -0.2633
5 CA 41.4640 7.8470 22.2290 C.3 1 FTY 0.1450
6 C 40.2360 7.3890 21.4600 C.2 1 FTY 0.2068
7 O 39.7050 6.2960 21.6760 O.2 1 FTY -0.3941
8 CB 42.7500 7.6550 21.4040 C.3 1 FTY 0.0367
9 CG 43.9840 8.0510 22.2010 C.ar 1 FTY -0.0068
10 CD1 44.7090 7.1450 23.0070 C.ar 1 FTY -0.0280
11 CD2 44.3870 9.3440 22.1140 C.ar 1 FTY -0.0280
12 CE1 45.8310 7.5360 23.7220 C.ar 1 FTY -0.0385
13 CE2 45.4940 9.7320 22.8140 C.ar 1 FTY -0.0385
14 CZ 46.2270 8.8610 23.6100 C.ar 1 FTY 0.0219
15 C1 47.4870 9.4350 24.2980 C.3 1 FTY 0.2931
16 F1 48.6090 8.6190 24.1110 F 1 FTY -0.2419
17 F2 47.8940 10.4980 23.4710 F 1 FTY -0.2419
18 P 47.4770 9.8790 26.0920 P.3 1 FTY 0.0966
19 O1P 48.7700 10.5430 26.2560 O.co2 1 FTY -0.5668
20 O2P 47.4560 8.5560 26.7380 O.co2 1 FTY -0.5668
21 O3P 46.2490 10.7280 26.2340 O.co2 1 FTY -0.5668
22 H1 41.8354 5.6442 25.3024 H 1 ACE 0.0467
23 N 39.8530 8.2640 20.5620 N.am 1 GLU -0.2634
24 CA 38.7410 8.0620 19.6740 C.3 1 GLU 0.1325
25 C 39.1750 7.3110 18.4070 C.2 1 GLU 0.2042
26 O 40.3620 7.4490 18.0940 O.2 1 GLU -0.3943
27 CB 38.1900 9.3900 19.3050 C.3 1 GLU -0.0008
28 CG 37.6290 10.1980 20.4590 C.3 1 GLU 0.0044
29 CD 36.4230 9.5560 21.1200 C.2 1 GLU 0.0350
30 OE1 35.4870 9.1800 20.4000 O.co2 1 GLU -0.5690
31 OE2 36.4150 9.4710 22.3470 O.co2 1 GLU -0.5690
32 H2 40.6965 6.5092 26.3893 H 1 ACE 0.0467
33 N 38.3400 6.4580 17.6920 N.am 1 DIP -0.2713
34 C1 37.0330 6.0690 18.2190 C.3 1 DIP 0.0339
35 C2 37.3680 5.0290 19.2960 C.3 1 DIP -0.0325
36 C3 36.2460 4.7760 20.2680 C.3 1 DIP -0.0515
37 C4 35.1220 3.9400 19.7130 C.3 1 DIP -0.0558
38 C5 35.2460 2.4610 20.1590 C.3 1 DIP -0.0653
39 C1' 38.6840 5.9690 16.3670 C.3 1 DIP 0.0339
40 C2' 37.8280 6.7260 15.3260 C.3 1 DIP -0.0325
41 C3' 38.3260 8.2080 15.1210 C.3 1 DIP -0.0515
42 C4' 37.7080 9.0520 13.9690 C.3 1 DIP -0.0558
43 C5' 38.5800 10.3120 13.7740 C.3 1 DIP -0.0653
44 H3 42.4389 6.9457 26.3833 H 1 ACE 0.0467
45 H4 41.9393 6.1773 23.4354 H 1 FTY 0.1885
46 H5 41.3461 8.9170 22.4553 H 1 FTY 0.0833
47 H6 42.6921 8.2792 20.5001 H 1 FTY 0.0547
48 H7 42.8351 6.5972 21.1144 H 1 FTY 0.0547
49 H8 44.3786 6.1144 23.0683 H 1 FTY 0.0652
50 H9 43.8421 10.0537 21.5021 H 1 FTY 0.0652
51 H10 46.3765 6.8349 24.3432 H 1 FTY 0.0835
52 H11 45.8146 10.7652 22.7453 H 1 FTY 0.0835
53 H12 40.3636 9.1208 20.4908 H 1 GLU 0.1883
54 H13 37.9676 7.4743 20.1902 H 1 GLU 0.0801
55 H14 37.3823 9.2327 18.5750 H 1 GLU 0.0330
56 H15 38.9962 9.9758 18.8393 H 1 GLU 0.0330
57 H16 37.3323 11.1869 20.0795 H 1 GLU 0.0433
58 H17 38.4180 10.3174 21.2160 H 1 GLU 0.0433
59 H18 36.4074 5.6277 17.4291 H 1 DIP 0.0522
60 H19 36.5139 6.9340 18.6575 H 1 DIP 0.0522
61 H20 38.2424 5.3843 19.8609 H 1 DIP 0.0285
62 H21 37.6147 4.0803 18.7969 H 1 DIP 0.0285
63 H22 35.8326 5.7472 20.5775 H 1 DIP 0.0266
64 H23 36.6603 4.2575 21.1452 H 1 DIP 0.0266
65 H24 35.1499 3.9863 18.6143 H 1 DIP 0.0263
66 H25 34.1640 4.3435 20.0729 H 1 DIP 0.0263
67 H26 34.4124 1.8799 19.7378 H 1 DIP 0.0230
68 H27 35.2139 2.4052 21.2571 H 1 DIP 0.0230
69 H28 36.1997 2.0480 19.7986 H 1 DIP 0.0230
70 H29 38.4763 4.8906 16.3042 H 1 DIP 0.0522
71 H30 39.7513 6.1489 16.1708 H 1 DIP 0.0522
72 H31 36.7838 6.7463 15.6713 H 1 DIP 0.0285
73 H32 37.8859 6.1952 14.3643 H 1 DIP 0.0285
74 H33 39.4107 8.1634 14.9435 H 1 DIP 0.0266
75 H34 38.1298 8.7480 16.0590 H 1 DIP 0.0266
76 H35 36.6814 9.3465 14.2322 H 1 DIP 0.0263
77 H36 37.6936 8.4617 13.0410 H 1 DIP 0.0263
78 H37 38.1614 10.9256 12.9626 H 1 DIP 0.0230
79 H38 39.6058 10.0115 13.5146 H 1 DIP 0.0230
80 H39 38.5936 10.8963 14.7059 H 1 DIP 0.0230
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 23 24 1
4 24 27 1
5 24 25 1
6 25 26 2
7 27 28 1
8 28 29 1
9 29 31 ar
10 29 30 ar
11 3 22 1
12 4 1 am
13 5 4 1
14 3 32 1
15 6 5 1
16 5 8 1
17 6 7 2
18 6 23 am
19 8 9 1
20 9 10 ar
21 9 11 ar
22 10 12 ar
23 11 13 ar
24 12 14 ar
25 13 14 ar
26 14 15 1
27 15 16 1
28 15 17 1
29 15 18 1
30 18 19 ar
31 18 20 ar
32 18 21 ar
33 25 33 am
34 33 34 1
35 33 39 1
36 34 35 1
37 35 36 1
38 36 37 1
39 37 38 1
40 39 40 1
41 40 41 1
42 41 42 1
43 42 43 1
44 3 44 1
45 4 45 1
46 5 46 1
47 8 47 1
48 8 48 1
49 10 49 1
50 11 50 1
51 12 51 1
52 13 52 1
53 23 53 1
54 24 54 1
55 27 55 1
56 27 56 1
57 28 57 1
58 28 58 1
59 34 59 1
60 34 60 1
61 35 61 1
62 35 62 1
63 36 63 1
64 36 64 1
65 37 65 1
66 37 66 1
67 38 67 1
68 38 68 1
69 38 69 1
70 39 70 1
71 39 71 1
72 40 72 1
73 40 73 1
74 41 74 1
75 41 75 1
76 42 76 1
77 42 77 1
78 43 78 1
79 43 79 1
80 43 80 1
@<TRIPOS>SUBSTRUCTURE
1 ACE 1
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