update
This commit is contained in:
133
predict_data/chem1.sdf
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133
predict_data/chem1.sdf
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»¯ºÏÎï1.sdf
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133
predict_data/chem2.sdf
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133
predict_data/chem2.sdf
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»¯ºÏÎï2.sdf
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$$$$
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133
predict_data/chem3.sdf
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133
predict_data/chem3.sdf
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@@ -0,0 +1,133 @@
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»¯ºÏÎï3.sdf
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||||
0.8649 -0.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.9444 0.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5970 0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9044 -0.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.9444 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 58 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 60 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 59 1 6
|
||||
42 49 1 1
|
||||
50 51 1 0
|
||||
51 52 1 0
|
||||
52 53 2 0
|
||||
53 54 1 0
|
||||
54 55 2 0
|
||||
55 56 1 0
|
||||
51 56 2 0
|
||||
50 57 2 0
|
||||
50 58 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
133
predict_data/chem4.sdf
Normal file
133
predict_data/chem4.sdf
Normal file
@@ -0,0 +1,133 @@
|
||||
»¯ºÏÎï4.sdf
|
||||
ChemDraw09272416432D
|
||||
|
||||
62 65 0 0 1 0 0 0 0 0999 V2000
|
||||
0.1461 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.1461 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4409 -0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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||||
1.3255 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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||||
0.4409 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.4409 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
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||||
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|
||||
1.0308 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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||||
1.3260 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3260 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.0308 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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0.7361 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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0.4414 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1486 0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1479 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0.7361 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
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0.1456 -0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.1479 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.6207 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2102 0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5048 0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.5057 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2101 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2102 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.8004 -0.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.8004 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4426 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7374 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.0321 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.0322 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3266 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6215 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6214 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3264 -0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.3266 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.7375 0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.9155 0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.6214 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-0.4428 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9161 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1.3255 -0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2110 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5057 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.5057 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.8004 0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.0952 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-3.0952 0.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.8004 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-2.2110 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-1.9163 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.7995 0.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
2.2101 -0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
3.0952 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
33 34 1 0
|
||||
30 33 1 6
|
||||
31 61 1 1
|
||||
28 32 1 6
|
||||
26 31 1 0
|
||||
30 31 1 0
|
||||
29 30 1 0
|
||||
28 29 1 0
|
||||
27 28 1 0
|
||||
26 27 1 0
|
||||
26 25 1 6
|
||||
11 25 1 6
|
||||
17 23 1 0
|
||||
21 22 1 0
|
||||
19 22 1 0
|
||||
9 50 1 6
|
||||
7 21 1 0
|
||||
15 20 2 0
|
||||
6 16 2 0
|
||||
15 16 1 0
|
||||
14 15 1 0
|
||||
13 14 1 0
|
||||
2 19 1 0
|
||||
12 13 1 0
|
||||
11 12 1 0
|
||||
10 11 1 0
|
||||
10 4 1 6
|
||||
9 10 1 0
|
||||
8 9 1 0
|
||||
7 8 1 0
|
||||
3 7 2 0
|
||||
1 6 1 0
|
||||
1 18 1 0
|
||||
12 17 1 6
|
||||
14 5 1 6
|
||||
22 24 1 6
|
||||
1 2 2 0
|
||||
24 35 1 0
|
||||
29 60 1 1
|
||||
19 36 1 1
|
||||
36 37 1 0
|
||||
38 39 1 0
|
||||
39 40 1 0
|
||||
40 41 1 0
|
||||
41 42 1 0
|
||||
42 43 1 0
|
||||
38 43 1 0
|
||||
23 46 2 0
|
||||
44 47 1 0
|
||||
45 48 1 0
|
||||
38 37 1 1
|
||||
39 45 1 6
|
||||
40 44 1 6
|
||||
41 59 1 6
|
||||
42 49 1 1
|
||||
51 52 1 0
|
||||
52 53 1 0
|
||||
53 54 2 0
|
||||
54 55 1 0
|
||||
55 56 2 0
|
||||
56 57 1 0
|
||||
52 57 2 0
|
||||
51 58 2 0
|
||||
51 59 1 0
|
||||
33 62 1 0
|
||||
M END
|
||||
$$$$
|
||||
Reference in New Issue
Block a user