-
Notifications
You must be signed in to change notification settings - Fork 7
/
minimum-energy-conformer-UFF.sdf
124 lines (122 loc) · 4.8 KB
/
minimum-energy-conformer-UFF.sdf
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
RDKit 3D
58 60 0 0 0 0 0 0 0 0999 V2000
-2.4651 -1.1549 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -0.5795 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -0.1136 -1.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 -0.2987 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 -1.7599 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7846 -1.9700 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9533 -1.0081 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 0.4486 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3642 0.6586 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -0.3815 -2.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -0.8831 -1.8690 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -2.3723 -1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 -0.0569 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 1.2728 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 1.9371 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7273 1.2760 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 2.0144 2.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 2.8183 2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 1.9255 1.6579 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 1.8754 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 0.7818 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 0.7170 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6333 -0.3119 -2.2214 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -1.2847 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 -1.2267 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1457 -0.1988 0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9262 -2.4107 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3491 2.7589 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -0.0534 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -0.7157 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.5366 -3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 0.4064 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -0.0555 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0469 -2.0315 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 -2.4397 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 -3.0168 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3788 -1.8122 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -1.1427 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4352 -1.2456 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 0.7218 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3310 1.1152 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0071 1.7096 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7782 0.4933 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 0.0922 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 1.7976 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 2.9694 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 1.3006 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 2.7075 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 3.5796 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 3.3629 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 1.2414 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 1.4718 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 -1.9905 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1054 -2.2417 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3702 -3.3632 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9071 -2.4877 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -0.5719 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 -1.7379 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
2 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
24 27 1 0
20 28 2 0
16 29 1 0
29 30 2 0
11 31 2 0
9 4 1 0
30 13 1 0
26 21 1 0
3 32 1 0
4 33 1 0
5 34 1 0
5 35 1 0
6 36 1 0
6 37 1 0
7 38 1 0
7 39 1 0
8 40 1 0
8 41 1 0
9 42 1 0
9 43 1 0
10 44 1 0
14 45 1 0
15 46 1 0
17 47 1 0
17 48 1 0
18 49 1 0
18 50 1 0
19 51 1 0
22 52 1 0
25 53 1 0
27 54 1 0
27 55 1 0
27 56 1 0
29 57 1 0
30 58 1 0
M END
$$$$