-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path29Z.mol2
125 lines (123 loc) · 5.96 KB
/
29Z.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
@<TRIPOS>MOLECULE
29Z
55 59 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 7.4240 2.3870 -2.0230 c3 1 29Z 0.149600
2 N2 8.3690 1.3020 -1.8690 n3 1 29Z -0.714600
3 C3 9.6810 1.6840 -2.3450 c3 1 29Z 0.149600
4 C4 8.4240 0.8230 -0.5040 c3 1 29Z 0.210100
5 C5 7.1550 0.1380 -0.0700 ca 1 29Z -0.080300
6 C6 6.5260 -0.7900 -0.8960 ca 1 29Z -0.097500
7 C7 5.3850 -1.4550 -0.4760 ca 1 29Z -0.106000
8 C8 4.8350 -1.2200 0.7830 ca 1 29Z -0.060300
9 C9 5.4620 -0.2870 1.6070 ca 1 29Z -0.106000
10 C10 6.6000 0.3820 1.1810 ca 1 29Z -0.097500
11 C11 3.6140 -1.9570 1.1900 cx 1 29Z -0.039400
12 C12 3.2760 -2.2270 2.6130 cx 1 29Z -0.080400
13 C13 2.4670 -1.2130 1.8590 cx 1 29Z -0.248700
14 C14 1.0920 -1.5730 1.4390 c 1 29Z 0.641100
15 O15 0.7340 -2.7080 1.2190 o 1 29Z -0.521100
16 N16 0.2660 -0.4750 1.3110 ns 1 29Z -0.411400
17 C17 -1.0480 -0.4760 0.9250 cc 1 29Z 0.488800
18 N18 -1.7460 -1.4990 0.5910 nd 1 29Z -0.553100
19 C19 -3.0260 -1.1250 0.2640 ca 1 29Z 0.128400
20 C20 -4.0420 -1.9850 -0.1470 ca 1 29Z -0.063000
21 C21 -5.2850 -1.4640 -0.4470 ca 1 29Z -0.095000
22 C22 -5.5540 -0.0890 -0.3520 cp 1 29Z -0.033000
23 C23 -4.5440 0.7780 0.0560 ca 1 29Z -0.055000
24 C24 -3.3010 0.2480 0.3600 ca 1 29Z -0.183000
25 S25 -1.8710 1.0790 0.8810 ss 1 29Z -0.032200
26 C26 -6.8940 0.4280 -0.6800 cp 1 29Z -0.086000
27 C27 -7.6540 -0.1030 -1.7200 ca 1 29Z -0.064000
28 C28 -8.9100 0.4190 -1.9790 ca 1 29Z -0.163000
29 C29 -9.3700 1.4640 -1.1920 ca 1 29Z 0.336900
30 N30 -8.6630 1.9810 -0.1940 nb 1 29Z -0.665000
31 C31 -7.4650 1.4710 0.0510 ca 1 29Z 0.344900
32 H1 7.3640 2.6820 -3.0710 h1 1 29Z 0.031867
33 H2 6.4280 2.0760 -1.7080 h1 1 29Z 0.031867
34 H3 7.6990 3.2800 -1.4390 h1 1 29Z 0.031867
35 H5 10.1180 2.5270 -1.7850 h1 1 29Z 0.031867
36 H6 10.3690 0.8410 -2.2680 h1 1 29Z 0.031867
37 H7 9.6260 1.9780 -3.3940 h1 1 29Z 0.031867
38 H8 9.2470 0.1030 -0.4350 h1 1 29Z 0.038700
39 H9 8.6650 1.6290 0.2110 h1 1 29Z 0.038700
40 H10 6.9310 -0.9880 -1.8810 ha 1 29Z 0.120500
41 H11 4.9130 -2.1720 -1.1380 ha 1 29Z 0.112000
42 H12 5.0660 -0.0670 2.5920 ha 1 29Z 0.112000
43 H13 7.0660 1.1070 1.8390 ha 1 29Z 0.120500
44 H14 3.3000 -2.7180 0.4850 hc 1 29Z 0.102700
45 H15 2.8010 -3.1700 2.8480 hc 1 29Z 0.087200
46 H16 3.9350 -1.8450 3.3820 hc 1 29Z 0.087200
47 H17 2.6510 -0.1700 2.0930 hc 1 29Z 0.090700
48 H18 0.6750 0.4220 1.5210 hn 1 29Z 0.332500
49 H19 -3.8540 -3.0480 -0.2200 ha 1 29Z 0.138000
50 H20 -6.0760 -2.1400 -0.7450 ha 1 29Z 0.119000
51 H21 -4.7160 1.8450 0.1150 ha 1 29Z 0.127000
52 H22 -7.2630 -0.9050 -2.3330 ha 1 29Z 0.122000
53 H23 -9.5200 0.0300 -2.7830 ha 1 29Z 0.125000
54 H24 -10.3470 1.8980 -1.3730 h4 1 29Z 0.020100
55 H25 -6.9250 1.9000 0.8890 h4 1 29Z 0.020100
@<TRIPOS>BOND
1 1 2 1
2 1 32 1
3 1 33 1
4 1 34 1
5 2 3 1
6 2 4 1
7 3 35 1
8 3 36 1
9 3 37 1
10 4 5 1
11 4 38 1
12 4 39 1
13 5 6 ar
14 5 10 ar
15 6 7 ar
16 6 40 1
17 7 8 ar
18 7 41 1
19 8 9 ar
20 8 11 1
21 9 10 ar
22 9 42 1
23 10 43 1
24 11 12 1
25 11 13 1
26 11 44 1
27 12 13 1
28 12 45 1
29 12 46 1
30 13 14 1
31 13 47 1
32 14 15 2
33 14 16 1
34 16 17 1
35 16 48 1
36 17 18 2
37 17 25 1
38 18 19 1
39 19 20 ar
40 19 24 ar
41 20 21 ar
42 20 49 1
43 21 22 ar
44 21 50 1
45 22 23 ar
46 22 26 1
47 23 24 ar
48 23 51 1
49 24 25 1
50 26 27 ar
51 26 31 ar
52 27 28 ar
53 27 52 1
54 28 29 ar
55 28 53 1
56 29 30 ar
57 29 54 1
58 30 31 ar
59 31 55 1
@<TRIPOS>SUBSTRUCTURE
1 29Z 1 TEMP 0 **** **** 0 ROOT