-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path21O.mol2
92 lines (90 loc) · 4.34 KB
/
21O.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
@<TRIPOS>MOLECULE
21O
40 41 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O43 -3.8870 -2.7310 -1.5010 o 1 21O -0.763750
2 C41 -3.7740 -1.9230 -0.5560 c 1 21O 0.734000
3 O42 -4.6910 -1.5560 0.2060 o 1 21O -0.763750
4 CAW -2.3520 -1.4230 -0.2580 c3 1 21O -0.308700
5 CAR -1.4610 -1.2110 -1.4970 c 1 21O 0.734000
6 OAE -0.2640 -1.5560 -1.3660 o 1 21O -0.763750
7 OAB -1.9450 -0.6770 -2.5160 o 1 21O -0.763750
8 CAX -2.2810 -0.2440 0.7360 c3 1 21O 0.041600
9 CAV -3.2480 0.9010 0.5260 ca 1 21O 0.015700
10 CAJ -3.7290 1.5780 1.6460 ca 1 21O -0.097500
11 CAH -4.5530 2.6890 1.5230 ca 1 21O -0.138000
12 CAG -4.9120 3.1520 0.2640 ca 1 21O -0.157000
13 CAI -4.4360 2.4880 -0.8600 ca 1 21O -0.138000
14 CAK -3.6100 1.3790 -0.7310 ca 1 21O -0.097500
15 CAP -0.8690 0.3600 0.7930 c3 1 21O -0.152400
16 CAS 0.2200 -0.6120 1.1650 c 1 21O 0.632700
17 OAC 0.0080 -1.5520 1.9030 o 1 21O -0.544100
18 CAU 1.6230 -0.3340 0.7170 ca 1 21O -0.061600
19 CAO 2.6020 -1.2950 0.9530 ca 1 21O -0.068500
20 CAM 3.9190 -1.0730 0.5880 ca 1 21O -0.087500
21 CAT 4.2760 0.1300 -0.0070 ca 1 21O -0.210300
22 C36 5.6850 0.3920 -0.4400 c3 1 21O 0.351300
23 F39 5.8070 0.3290 -1.7750 f 1 21O -0.127667
24 F38 6.0990 1.6130 -0.0770 f 1 21O -0.127667
25 F37 6.5530 -0.4850 0.0700 f 1 21O -0.127667
26 CAL 3.3100 1.1030 -0.2400 ca 1 21O -0.087500
27 CAN 1.9930 0.8660 0.1160 ca 1 21O -0.068500
28 HAW -1.8900 -2.2570 0.2820 hc 1 21O 0.038700
29 HAX -2.5040 -0.6490 1.7260 hc 1 21O 0.039700
30 HAP1 -0.6420 0.8580 -0.1490 hc 1 21O 0.043200
31 HAP2 -0.8430 1.1510 1.5540 hc 1 21O 0.043200
32 HAJ -3.4570 1.2260 2.6350 ha 1 21O 0.137000
33 HAK -3.2510 0.8670 -1.6150 ha 1 21O 0.137000
34 HAH -4.9140 3.1930 2.4120 ha 1 21O 0.077000
35 HAG -5.5540 4.0170 0.1600 ha 1 21O 0.069000
36 HAI -4.7070 2.8390 -1.8480 ha 1 21O 0.077000
37 HAO 2.3340 -2.2310 1.4230 ha 1 21O 0.133500
38 HAN 1.2630 1.6410 -0.0740 ha 1 21O 0.133500
39 HAM 4.6540 -1.8430 0.7760 ha 1 21O 0.108000
40 HAL 3.5710 2.0470 -0.6990 ha 1 21O 0.108000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 4 8 1
6 4 28 1
7 5 6 1
8 5 7 1
9 8 9 1
10 8 15 1
11 8 29 1
12 9 10 ar
13 9 14 ar
14 10 11 ar
15 10 32 1
16 11 12 ar
17 11 34 1
18 12 13 ar
19 12 35 1
20 13 14 ar
21 13 36 1
22 14 33 1
23 15 16 1
24 15 30 1
25 15 31 1
26 16 17 2
27 16 18 1
28 18 19 ar
29 18 27 ar
30 19 20 ar
31 19 37 1
32 20 21 ar
33 20 39 1
34 21 22 1
35 21 26 ar
36 22 23 1
37 22 24 1
38 22 25 1
39 26 27 ar
40 26 40 1
41 27 38 1
@<TRIPOS>SUBSTRUCTURE
1 21O 1 TEMP 0 **** **** 0 ROOT