-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path24D.mol2
99 lines (97 loc) · 4.67 KB
/
24D.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
93
94
95
96
97
98
99
@<TRIPOS>MOLECULE
24D
43 45 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 CL1 4.8960 -3.4890 0.4260 cl 1 24D -0.191000
2 C2 4.2500 -1.9010 0.1920 ca 1 24D 0.130000
3 C3 4.8370 -1.0500 -0.7270 ca 1 24D -0.106000
4 C4 4.2980 0.2160 -0.9010 ca 1 24D -0.090000
5 C5 3.1930 0.6540 -0.1790 ca 1 24D -0.104300
6 C6 2.6270 2.0280 -0.4170 c3 1 24D 0.160300
7 N7 1.3190 1.9540 -1.0180 ns 1 24D -0.522900
8 C8 0.2490 2.6420 -0.5420 c 1 24D 0.657100
9 O9 0.3540 3.4520 0.3710 o 1 24D -0.635100
10 N10 -0.9490 2.4060 -1.1720 n 1 24D -0.409800
11 C11 -2.1300 3.0810 -0.6630 c6 1 24D 0.097500
12 C12 -2.8680 2.2200 0.3580 c6 1 24D -0.123900
13 C13 -3.2280 0.8830 -0.2680 c6 1 24D 0.190300
14 C14 -1.9980 0.2040 -0.8520 c6 1 24D -0.123900
15 C15 -1.2840 1.1470 -1.8180 c6 1 24D 0.097500
16 O16 -3.8170 0.0820 0.7650 os 1 24D -0.439300
17 C17 -4.5930 -0.9450 0.4490 ca 1 24D 0.360300
18 N18 -5.0430 -1.6160 1.5030 nb 1 24D -0.225500
19 C19 -5.8300 -2.6470 1.2460 ca 1 24D 0.146400
20 C20 -6.1800 -3.0200 -0.0430 ca 1 24D -0.268000
21 C21 -5.6500 -2.2440 -1.0570 ca 1 24D 0.146400
22 N22 -4.8550 -1.2080 -0.8200 nb 1 24D -0.225500
23 C23 2.6380 -0.2340 0.7390 ca 1 24D 0.139000
24 CL24 1.2780 0.2500 1.6940 cl 1 24D -0.175000
25 C25 3.1490 -1.5070 0.9360 ca 1 24D -0.103000
26 H3 5.6970 -1.3630 -1.3020 ha 1 24D 0.134000
27 H4 4.7500 0.8840 -1.6230 ha 1 24D 0.121000
28 H6 2.5470 2.5790 0.5190 h1 1 24D 0.069700
29 H6A 3.3160 2.5880 -1.0540 h1 1 24D 0.069700
30 HN7 1.2590 1.4540 -1.8880 hn 1 24D 0.313500
31 H11 -1.8530 4.0370 -0.2280 h1 1 24D 0.058950
32 H11A -2.7850 3.2950 -1.5130 h1 1 24D 0.058950
33 H12 -2.2280 2.0680 1.2320 hc 1 24D 0.068950
34 H12A -3.7690 2.7380 0.6920 hc 1 24D 0.068950
35 H13 -3.9640 1.0440 -1.0620 h1 1 24D 0.064700
36 H14 -1.3140 -0.0750 -0.0450 hc 1 24D 0.068950
37 H14A -2.2770 -0.7090 -1.3810 hc 1 24D 0.068950
38 H15 -1.9300 1.3660 -2.6730 h1 1 24D 0.058950
39 H15A -0.4080 0.6520 -2.2280 h1 1 24D 0.058950
40 H19 -6.1970 -3.2010 2.1030 h4 1 24D 0.025100
41 H20 -6.8220 -3.8650 -0.2420 ha 1 24D 0.138000
42 H21 -5.8660 -2.4600 -2.0970 h4 1 24D 0.025100
43 H25 2.6990 -2.1750 1.6580 ha 1 24D 0.146000
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 25 ar
4 3 4 ar
5 3 26 1
6 4 5 ar
7 4 27 1
8 5 6 1
9 5 23 ar
10 6 7 1
11 6 28 1
12 6 29 1
13 7 8 1
14 7 30 1
15 8 9 2
16 8 10 1
17 10 11 1
18 10 15 1
19 11 12 1
20 11 31 1
21 11 32 1
22 12 13 1
23 12 33 1
24 12 34 1
25 13 14 1
26 13 16 1
27 13 35 1
28 14 15 1
29 14 36 1
30 14 37 1
31 15 38 1
32 15 39 1
33 16 17 1
34 17 18 ar
35 17 22 ar
36 18 19 ar
37 19 20 ar
38 19 40 1
39 20 21 ar
40 20 41 1
41 21 22 ar
42 21 42 1
43 23 24 1
44 23 25 ar
45 25 43 1
@<TRIPOS>SUBSTRUCTURE
1 24D 1 TEMP 0 **** **** 0 ROOT