-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path230.mol2
126 lines (124 loc) · 6.04 KB
/
230.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
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
@<TRIPOS>MOLECULE
230
56 59 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -1.0300 1.4640 -0.5680 ns 1 230 -0.137000
2 N3 -6.1100 -0.6750 0.5000 n 1 230 -0.197200
3 C4 -2.2570 0.8970 -0.2330 ca 1 230 -0.039000
4 C5 -3.2010 0.7440 -1.2520 ca 1 230 0.118000
5 C6 -4.4570 0.2290 -1.0440 ca 1 230 -0.095000
6 C7 0.0970 1.5280 0.1850 c 1 230 0.612100
7 C8 6.0390 -3.4420 -0.3130 ca 1 230 0.095000
8 C10 5.5120 -1.5190 1.0050 ca 1 230 -0.135000
9 C13 5.2390 -2.9640 -1.3390 ca 1 230 -0.077500
10 C15 -6.4360 -1.9450 0.0130 c 1 230 0.555200
11 C17 -8.6100 -1.6200 1.0830 cc 1 230 -0.085000
12 C20 1.1690 3.7920 0.0130 c5 1 230 -0.089400
13 C21 1.2080 2.3370 -0.4710 c5 1 230 0.047700
14 C22 3.3200 2.9140 0.5590 c5 1 230 0.071000
15 C1 -4.8030 -0.1680 0.2400 ca 1 230 0.016600
16 C2 -3.8940 -0.0420 1.2740 ca 1 230 -0.093000
17 C3 -2.6330 0.4920 1.0460 ca 1 230 -0.109000
18 F1 -2.8580 1.1340 -2.4900 f 1 230 -0.182000
19 O1 0.2140 1.0550 1.2960 o 1 230 -0.559100
20 C9 6.1860 -2.7200 0.8590 ca 1 230 -0.077500
21 C11 4.7000 -1.0220 -0.0150 ca 1 230 -0.007000
22 C12 4.5760 -1.7550 -1.1950 ca 1 230 -0.135000
23 N2 4.0950 0.2210 0.1770 ns 1 230 -0.159000
24 C14 -6.9650 0.0850 1.2410 cd 1 230 -0.024400
25 C16 -7.7640 -2.3850 0.3460 cd 1 230 -0.319200
26 C18 -8.2090 -0.3460 1.5530 cc 1 230 -0.301000
27 O2 -5.6170 -2.5880 -0.6320 o 1 230 -0.538000
28 C19 2.6370 4.1910 0.0530 c5 1 230 0.156300
29 N4 2.5120 1.8760 -0.0500 n 1 230 -0.422800
30 O3 2.8140 5.3100 0.8650 os 1 230 -0.439000
31 C23 2.8750 0.6010 -0.3250 c 1 230 0.672100
32 O4 2.1520 -0.1410 -0.9760 o 1 230 -0.616100
33 HN1 -0.9630 1.8470 -1.4990 hn 1 230 0.166000
34 H6 -5.1530 0.1510 -1.8690 ha 1 230 0.147000
35 H10 5.6180 -0.9640 1.9290 ha 1 230 0.128000
36 H13 5.1380 -3.5200 -2.2600 ha 1 230 0.129500
37 H17 -9.6020 -1.9860 1.3150 ha 1 230 0.186000
38 H201 0.5680 4.4220 -0.6410 hc 1 230 0.076700
39 H202 0.7600 3.8550 1.0250 hc 1 230 0.076700
40 H21 1.1160 2.2950 -1.5610 h1 1 230 0.073700
41 H221 4.3610 2.8440 0.2400 h1 1 230 0.057700
42 H222 3.2860 2.8730 1.6540 h1 1 230 0.057700
43 H2 -4.1640 -0.3540 2.2740 ha 1 230 0.130000
44 H3 -1.9500 0.5870 1.8720 ha 1 230 0.154000
45 H9 6.8110 -3.0870 1.6610 ha 1 230 0.129500
46 H12 3.9790 -1.3900 -2.0160 ha 1 230 0.128000
47 HN2 4.4950 0.7800 0.9140 hn 1 230 0.152000
48 H14 -6.5870 1.0480 1.5540 h4 1 230 0.203000
49 H16 -8.0600 -3.3610 -0.0150 ha 1 230 0.209000
50 H18 -8.8670 0.2770 2.1390 ha 1 230 0.200000
51 H19 2.9930 4.3920 -0.9690 h1 1 230 0.045700
52 C24 4.1210 5.8380 0.8280 c3 1 230 0.142900
53 CL1 6.8700 -4.9530 -0.5040 cl 1 230 -0.205000
54 H241 4.8610 5.1520 1.2540 h1 1 230 0.034033
55 H242 4.4320 6.0820 -0.1940 h1 1 230 0.034033
56 H243 4.1250 6.7520 1.4180 h1 1 230 0.034033
@<TRIPOS>BOND
1 1 3 1
2 1 6 1
3 1 33 1
4 2 10 1
5 2 15 1
6 2 24 1
7 3 4 ar
8 3 17 ar
9 4 5 ar
10 4 18 1
11 5 15 ar
12 5 34 1
13 6 13 1
14 6 19 2
15 7 9 ar
16 7 20 ar
17 7 53 1
18 8 20 ar
19 8 21 ar
20 8 35 1
21 9 22 ar
22 9 36 1
23 10 25 1
24 10 27 2
25 11 25 2
26 11 26 1
27 11 37 1
28 12 13 1
29 12 28 1
30 12 38 1
31 12 39 1
32 13 29 1
33 13 40 1
34 14 28 1
35 14 29 1
36 14 41 1
37 14 42 1
38 15 16 ar
39 16 17 ar
40 16 43 1
41 17 44 1
42 20 45 1
43 21 22 ar
44 21 23 1
45 22 46 1
46 23 31 1
47 23 47 1
48 24 26 2
49 24 48 1
50 25 49 1
51 26 50 1
52 28 30 1
53 28 51 1
54 29 31 1
55 30 52 1
56 31 32 2
57 52 54 1
58 52 55 1
59 52 56 1
@<TRIPOS>SUBSTRUCTURE
1 230 1 TEMP 0 **** **** 0 ROOT