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
|
dan006.sdf
-ISIS- 3D
48 50 0 0 0 0 0 0 0 0 1 V2000
0.7669 -2.3858 4.6201 N 0 0 0 0 0
0.1868 -2.1095 3.4341 C 0 0 0 0 0
0.4061 -2.8764 2.4563 N 0 0 0 0 0
-0.1026 -2.6860 1.3156 C 0 0 0 0 0
-0.9480 -1.5822 1.1096 C 0 0 0 0 0
-1.1124 -0.7854 2.2536 C 0 0 0 0 0
-0.5462 -1.0872 3.3409 N 0 0 0 0 0
0.2463 -3.5658 0.3572 N 0 0 0 0 0
-1.6181 -1.2006 -0.0698 C 0 0 0 0 0
-2.3515 0.0000 -0.0085 C 0 0 0 0 0
-2.3955 0.6542 1.2271 C 0 0 0 0 0
-1.8136 0.2624 2.2734 N 0 0 0 0 0
-1.5783 -2.0472 -1.3215 C 0 0 0 0 0
-3.0993 0.6373 -1.1609 C 0 0 0 0 0
-2.6713 2.0088 -1.4325 N 0 0 0 0 0
-1.3663 2.3280 -1.2660 C 0 0 0 0 0
-1.0042 3.3612 -0.4042 C 0 0 0 0 0
0.3421 3.6986 -0.2804 C 0 0 0 0 0
1.3646 3.0133 -0.9493 C 0 0 0 0 0
0.9978 1.9313 -1.7738 C 0 0 0 0 0
-0.3624 1.6502 -1.9579 C 0 0 0 0 0
1.9144 1.2346 -2.5060 O 0 0 0 0 0
2.6364 3.4867 -0.7572 O 0 0 0 0 0
3.6521 3.1824 -1.6789 C 0 0 0 0 0
2.2198 -0.0384 -1.9864 C 0 0 0 0 0
-3.5370 3.0067 -2.0465 C 0 0 0 0 0
1.3429 -3.2253 4.6283 H 0 0 0 0 0
0.5682 -1.7159 5.3609 H 0 0 0 0 0
0.8682 -4.3090 0.6703 H 0 0 0 0 0
-0.0828 -3.3512 -0.5773 H 0 0 0 0 0
-2.9735 1.5848 1.3466 H 0 0 0 0 0
-1.7987 -3.1106 -1.0792 H 0 0 0 0 0
-2.3534 -1.7994 -2.0750 H 0 0 0 0 0
-0.5898 -1.9627 -1.8251 H 0 0 0 0 0
-4.1829 0.6382 -0.9006 H 0 0 0 0 0
-3.0079 0.0920 -2.1232 H 0 0 0 0 0
-1.7682 3.9281 0.1537 H 0 0 0 0 0
0.6112 4.5500 0.3669 H 0 0 0 0 0
-0.6443 0.8568 -2.6701 H 0 0 0 0 0
4.5107 3.8462 -1.4318 H 0 0 0 0 0
3.9797 2.1277 -1.5425 H 0 0 0 0 0
3.3105 3.4086 -2.7154 H 0 0 0 0 0
3.0245 -0.4675 -2.6245 H 0 0 0 0 0
2.5837 0.0620 -0.9377 H 0 0 0 0 0
1.3178 -0.6885 -2.0369 H 0 0 0 0 0
-3.0124 3.5299 -2.8786 H 0 0 0 0 0
-4.4482 2.5259 -2.4685 H 0 0 0 0 0
-3.8578 3.7518 -1.2838 H 0 0 0 0 0
1 2 1 0 0 0
1 27 1 0 0 0
1 28 1 0 0 0
2 3 4 0 0 0
2 7 4 0 0 0
3 4 4 0 0 0
4 5 4 0 0 0
4 8 1 0 0 0
5 6 4 0 0 0
5 9 4 0 0 0
6 7 4 0 0 0
6 12 4 0 0 0
8 29 1 0 0 0
8 30 1 0 0 0
9 10 4 0 0 0
9 13 1 0 0 0
10 11 4 0 0 0
10 14 1 0 0 0
11 12 4 0 0 0
11 31 1 0 0 0
13 32 1 0 0 0
13 33 1 0 0 0
13 34 1 0 0 0
14 15 1 0 0 0
14 35 1 0 0 0
14 36 1 0 0 0
15 16 1 0 0 0
15 26 1 0 0 0
16 17 4 0 0 0
16 21 4 0 0 0
17 18 4 0 0 0
17 37 1 0 0 0
18 19 4 0 0 0
18 38 1 0 0 0
19 20 4 0 0 0
19 23 1 0 0 0
20 21 4 0 0 0
20 22 1 0 0 0
21 39 1 0 0 0
22 25 1 0 0 0
23 24 1 0 0 0
24 40 1 0 0 0
24 41 1 0 0 0
24 42 1 0 0 0
25 43 1 0 0 0
25 44 1 0 0 0
25 45 1 0 0 0
26 46 1 0 0 0
26 47 1 0 0 0
26 48 1 0 0 0
M END
$$$$
|
