Add batch 30
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- 6ten/6ten_input_conf_0.sdf +59 -59
- 6ten/6ten_input_conf_1.sdf +59 -59
- 6ten/6ten_input_conf_2.sdf +59 -59
- 6ten/6ten_input_conf_3.sdf +59 -59
- 6ten/6ten_input_conf_4.sdf +59 -59
- 6ten/6ten_input_conf_5.sdf +59 -59
- 6ten/6ten_input_conf_6.sdf +60 -60
- 6ten/6ten_input_conf_7.sdf +60 -60
- 6ten/6ten_input_conf_8.sdf +59 -59
- 6ten/6ten_input_conf_9.sdf +59 -59
- 6ueg/6ueg_input_conf_0.sdf +37 -37
- 6ueg/6ueg_input_conf_1.sdf +37 -37
- 6ueg/6ueg_input_conf_2.sdf +37 -37
- 6ueg/6ueg_input_conf_3.sdf +37 -37
- 6ueg/6ueg_input_conf_4.sdf +37 -37
- 6ueg/6ueg_input_conf_5.sdf +37 -37
- 6ueg/6ueg_input_conf_6.sdf +37 -37
- 6ueg/6ueg_input_conf_7.sdf +37 -37
- 6ueg/6ueg_input_conf_8.sdf +37 -37
- 6ueg/6ueg_input_conf_9.sdf +37 -37
- 6ufn/6ufn_input_conf_0.sdf +40 -40
- 6ufn/6ufn_input_conf_1.sdf +40 -40
- 6ufn/6ufn_input_conf_2.sdf +40 -40
- 6ufn/6ufn_input_conf_3.sdf +40 -40
- 6ufn/6ufn_input_conf_4.sdf +40 -40
- 6ufn/6ufn_input_conf_5.sdf +40 -40
- 6ufn/6ufn_input_conf_6.sdf +40 -40
- 6ufn/6ufn_input_conf_7.sdf +40 -40
- 6ufn/6ufn_input_conf_8.sdf +40 -40
- 6ufn/6ufn_input_conf_9.sdf +40 -40
- 6ufo/6ufo_input_conf_0.sdf +44 -44
- 6ufo/6ufo_input_conf_1.sdf +44 -44
- 6ufo/6ufo_input_conf_2.sdf +44 -44
- 6ufo/6ufo_input_conf_3.sdf +44 -44
- 6ufo/6ufo_input_conf_4.sdf +44 -44
- 6ufo/6ufo_input_conf_5.sdf +44 -44
- 6ufo/6ufo_input_conf_6.sdf +44 -44
- 6ufo/6ufo_input_conf_7.sdf +44 -44
- 6ufo/6ufo_input_conf_8.sdf +44 -44
- 6ufo/6ufo_input_conf_9.sdf +44 -44
- 6uhu/6uhu_input_conf_0.sdf +41 -41
- 6uhu/6uhu_input_conf_1.sdf +41 -41
- 6uhu/6uhu_input_conf_2.sdf +41 -41
- 6uhu/6uhu_input_conf_3.sdf +41 -41
- 6uhu/6uhu_input_conf_4.sdf +41 -41
- 6uhu/6uhu_input_conf_5.sdf +41 -41
- 6uhu/6uhu_input_conf_6.sdf +41 -41
- 6uhu/6uhu_input_conf_7.sdf +41 -41
- 6uhu/6uhu_input_conf_8.sdf +41 -41
- 6uhu/6uhu_input_conf_9.sdf +41 -41
6ten/6ten_input_conf_0.sdf
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6ten/6ten_input_conf_1.sdf
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6ten/6ten_input_conf_2.sdf
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-4.
|
| 12 |
-
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|
| 13 |
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-2.
|
| 14 |
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|
| 15 |
-
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|
| 16 |
-
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|
| 17 |
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|
| 18 |
-
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|
| 19 |
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|
| 20 |
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|
| 21 |
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0.
|
| 22 |
-
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|
| 23 |
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|
| 24 |
-
1.
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| 25 |
-
1.
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| 26 |
-
|
| 27 |
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|
| 28 |
-
|
| 29 |
-
-1.
|
| 30 |
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-5.
|
| 31 |
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|
| 32 |
-
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|
| 33 |
-
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|
| 34 |
-
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|
| 35 |
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-5.
|
| 36 |
-
3.
|
| 37 |
-
3.
|
| 38 |
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|
| 39 |
-
5.
|
| 40 |
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|
| 41 |
-
|
| 42 |
-
|
| 43 |
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|
| 44 |
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5.
|
| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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-
|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 61 |
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| 13 |
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| 19 |
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| 28 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 45 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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3.
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| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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| 45 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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| 53 |
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| 55 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 45 |
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| 47 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 9 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 28 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 41 |
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| 42 |
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CHANGED
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| 4 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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0.
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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3.
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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6ueg/6ueg_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 6 |
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| 7 |
-
-
|
| 8 |
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-
|
| 9 |
-
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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-3.
|
| 15 |
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|
| 16 |
-
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|
| 17 |
-
-5.
|
| 18 |
-
-4.
|
| 19 |
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0.
|
| 20 |
-
0.
|
| 21 |
-
1.
|
| 22 |
-
2.
|
| 23 |
-
3.
|
| 24 |
-
4.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
-2.
|
| 29 |
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-
|
| 30 |
-
0.
|
| 31 |
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|
| 32 |
-
-
|
| 33 |
-
-3.
|
| 34 |
-
-3.
|
| 35 |
-
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
3.
|
| 39 |
-
4.
|
| 40 |
-
5.
|
| 41 |
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4.
|
| 42 |
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| 43 |
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| 44 |
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| 2 |
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| 17 |
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| 36 |
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CHANGED
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| 23 |
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| 26 |
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| 30 |
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| 35 |
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| 36 |
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6ueg/6ueg_input_conf_6.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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-
|
| 19 |
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0.
|
| 20 |
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| 21 |
-
1.
|
| 22 |
-
2.
|
| 23 |
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3.
|
| 24 |
-
4.
|
| 25 |
-
|
| 26 |
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4.6101 1.7746 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.4721 0.8461 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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1.9492 2.3646 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.3631 3.4011 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
20 1 1 0
|
| 43 |
1 21 1 0
|
| 44 |
1 22 2 0
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6ufn/6ufn_input_conf_0.sdf
CHANGED
|
@@ -2,46 +2,46 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
-3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
5.
|
| 9 |
-
4.
|
| 10 |
-
3.
|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
0.
|
| 14 |
-
-0.
|
| 15 |
-
-1.
|
| 16 |
-
-
|
| 17 |
-
5.
|
| 18 |
-
|
| 19 |
-
-3.
|
| 20 |
-
-3.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-5.
|
| 24 |
-
-
|
| 25 |
-
6.
|
| 26 |
-
|
| 27 |
-
4.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
1.
|
| 33 |
-
0.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-1.
|
| 37 |
-
-0.
|
| 38 |
-
-1.
|
| 39 |
-
-1.
|
| 40 |
-
-6.
|
| 41 |
-
-5.
|
| 42 |
-
-
|
| 43 |
-
5.
|
| 44 |
-
|
| 45 |
1 2 1 0
|
| 46 |
11 1 1 0
|
| 47 |
2 3 1 0
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|
| 2 |
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| 4 |
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5.4210 -0.9432 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0474 1.6339 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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| 46 |
11 1 1 0
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| 47 |
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6ufn/6ufn_input_conf_1.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
2.
|
| 18 |
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-4.
|
| 24 |
-
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
1.
|
| 32 |
-
|
| 33 |
-
1.
|
| 34 |
-
-0.
|
| 35 |
-
-0.
|
| 36 |
-
|
| 37 |
-
0.
|
| 38 |
-
-
|
| 39 |
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
3.
|
| 44 |
-
|
| 45 |
1 2 1 0
|
| 46 |
11 1 1 0
|
| 47 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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2.8931 -0.0774 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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| 46 |
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| 47 |
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6ufn/6ufn_input_conf_2.sdf
CHANGED
|
@@ -2,46 +2,46 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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-3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
|
| 9 |
-
4.
|
| 10 |
-
3.
|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
-0.
|
| 14 |
-
-0.
|
| 15 |
-
-1.
|
| 16 |
-
-
|
| 17 |
-
5.
|
| 18 |
-
|
| 19 |
-
-
|
| 20 |
-
-3.
|
| 21 |
-
-3.
|
| 22 |
-
-
|
| 23 |
-
-5.
|
| 24 |
-
-
|
| 25 |
-
5.
|
| 26 |
-
|
| 27 |
-
5.
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
2.
|
| 31 |
-
2.
|
| 32 |
-
|
| 33 |
-
1.
|
| 34 |
-
0.
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-1.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
5.
|
| 44 |
-
|
| 45 |
1 2 1 0
|
| 46 |
11 1 1 0
|
| 47 |
2 3 1 0
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|
|
|
| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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0.5286 0.1289 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
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5.0140 0.7398 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8751 1.6688 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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| 46 |
11 1 1 0
|
| 47 |
2 3 1 0
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6ufn/6ufn_input_conf_3.sdf
CHANGED
|
@@ -2,46 +2,46 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
|
| 9 |
-
4.
|
| 10 |
-
3.
|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
0.
|
| 14 |
-
-1.
|
| 15 |
-
-1.
|
| 16 |
-
-5.
|
| 17 |
-
|
| 18 |
-
5.
|
| 19 |
-
-
|
| 20 |
-
-3.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
5.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
2.
|
| 31 |
-
2.
|
| 32 |
-
|
| 33 |
-
0.
|
| 34 |
-
0.
|
| 35 |
-
0.
|
| 36 |
-
-1.
|
| 37 |
-
-1.
|
| 38 |
-
-1.
|
| 39 |
-
-
|
| 40 |
-
-5.
|
| 41 |
-
-6.
|
| 42 |
-
-5.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
1 2 1 0
|
| 46 |
11 1 1 0
|
| 47 |
2 3 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
40 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 8 |
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4.1682 1.0932 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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| 40 |
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6ufn/6ufn_input_conf_6.sdf
CHANGED
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| 10 |
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| 11 |
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| 12 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 42 |
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6ufn/6ufn_input_conf_7.sdf
CHANGED
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| 7 |
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| 9 |
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| 10 |
-
3.
|
| 11 |
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2.
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| 12 |
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|
| 13 |
-
0.
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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-
|
| 24 |
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-
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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4.
|
| 30 |
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|
| 31 |
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2.
|
| 32 |
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1.
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| 33 |
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| 34 |
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| 35 |
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|
| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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6ufn/6ufn_input_conf_8.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 6 |
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| 7 |
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-
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
0.
|
| 14 |
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-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
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-
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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-
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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| 30 |
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|
| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
-
|
| 35 |
-
|
| 36 |
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-1.
|
| 37 |
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-
|
| 38 |
-
-
|
| 39 |
-
-
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| 40 |
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-
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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6ufn/6ufn_input_conf_9.sdf
CHANGED
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| 2 |
RDKit 3D
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| 4 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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4.
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| 10 |
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3.
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| 11 |
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2.
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| 12 |
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| 13 |
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| 14 |
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-0.
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| 15 |
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| 16 |
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-5.
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| 17 |
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| 18 |
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3.
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| 19 |
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-
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| 20 |
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| 21 |
-
-3.
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| 22 |
-
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|
| 23 |
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| 24 |
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|
| 25 |
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5.
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| 26 |
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| 27 |
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5.
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| 28 |
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|
| 29 |
-
|
| 30 |
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|
| 31 |
-
2.
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| 32 |
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1.
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| 33 |
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1.
|
| 34 |
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0.
|
| 35 |
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|
| 36 |
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-0.
|
| 37 |
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-
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| 38 |
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-
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| 39 |
-
-
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| 40 |
-
-
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| 41 |
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-
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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6ufo/6ufo_input_conf_0.sdf
CHANGED
|
@@ -2,50 +2,50 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 8 |
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-4.
|
| 9 |
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-
|
| 10 |
-
7.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
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1.
|
| 15 |
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0.
|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
-
|
| 20 |
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|
| 21 |
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-0.
|
| 22 |
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-
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| 23 |
-
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| 24 |
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-
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| 25 |
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| 26 |
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-
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| 27 |
-
-
|
| 28 |
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-
|
| 29 |
-
-
|
| 30 |
-
-
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| 31 |
-
|
| 32 |
-
7.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
2.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
0.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-6.
|
| 45 |
-
-7.
|
| 46 |
-
-
|
| 47 |
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|
| 48 |
-
|
| 49 |
1 2 1 0
|
| 50 |
11 1 1 0
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| 51 |
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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6ufo/6ufo_input_conf_1.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 7 |
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|
| 9 |
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-
|
| 10 |
-
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
-
-
|
| 17 |
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-
|
| 18 |
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4.
|
| 19 |
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|
| 20 |
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| 21 |
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|
| 22 |
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|
| 23 |
-
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|
| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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-
|
| 28 |
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-
|
| 29 |
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-
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
3.
|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
-
-
|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 50 |
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6ufo/6ufo_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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-
|
| 8 |
-
-4.
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
4.
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
0.
|
| 16 |
-
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|
| 17 |
-
-6.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
4.
|
| 21 |
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0.
|
| 22 |
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|
| 23 |
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-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-4.
|
| 28 |
-
-4.
|
| 29 |
-
-6.
|
| 30 |
-
-6.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
7.
|
| 34 |
-
4.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
2.
|
| 38 |
-
2.
|
| 39 |
-
2.
|
| 40 |
-
|
| 41 |
-
0.
|
| 42 |
-
-2.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-7.
|
| 46 |
-
-6.
|
| 47 |
-
2.
|
| 48 |
-
5.
|
| 49 |
1 2 1 0
|
| 50 |
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| 51 |
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| 2 |
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6ufo/6ufo_input_conf_3.sdf
CHANGED
|
@@ -2,50 +2,50 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
44 43 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 7 |
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-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
4.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
-2.
|
| 17 |
-
-7.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
5.
|
| 21 |
-
-0.
|
| 22 |
-
|
| 23 |
-
-1.
|
| 24 |
-
-1.
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
6.
|
| 33 |
-
5.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
2.
|
| 37 |
-
2.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
0.
|
| 42 |
-
-2.
|
| 43 |
-
-2.
|
| 44 |
-
-
|
| 45 |
-
-7.
|
| 46 |
-
-
|
| 47 |
-
4.
|
| 48 |
-
|
| 49 |
1 2 1 0
|
| 50 |
11 1 1 0
|
| 51 |
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|
|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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6ufo/6ufo_input_conf_4.sdf
CHANGED
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| 9 |
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| 10 |
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|
| 11 |
-
|
| 12 |
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| 13 |
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|
| 14 |
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1.
|
| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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|
| 34 |
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| 35 |
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| 36 |
-
|
| 37 |
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2.
|
| 38 |
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| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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| 43 |
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| 44 |
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| 45 |
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6ufo/6ufo_input_conf_5.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 8 |
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| 9 |
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| 10 |
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|
| 11 |
-
|
| 12 |
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| 13 |
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|
| 14 |
-
1.
|
| 15 |
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0.
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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-
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| 28 |
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-
|
| 29 |
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-
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| 30 |
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-
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| 31 |
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5.
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| 32 |
-
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| 33 |
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|
| 34 |
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4.
|
| 35 |
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|
| 36 |
-
|
| 37 |
-
2.
|
| 38 |
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|
| 39 |
-
|
| 40 |
-
|
| 41 |
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0.
|
| 42 |
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| 43 |
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| 44 |
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-
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| 45 |
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-
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| 46 |
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| 47 |
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6ufo/6ufo_input_conf_6.sdf
CHANGED
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| 2 |
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| 4 |
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| 7 |
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|
| 9 |
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-
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| 10 |
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6.
|
| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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-
|
| 30 |
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|
| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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| 36 |
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| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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6ufo/6ufo_input_conf_7.sdf
CHANGED
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| 8 |
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| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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|
| 34 |
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| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
-
1.
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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| 45 |
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| 47 |
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6ufo/6ufo_input_conf_8.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 9 |
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-
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| 10 |
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|
| 11 |
-
|
| 12 |
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| 13 |
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|
| 14 |
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1.
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| 15 |
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0.
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| 16 |
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| 17 |
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-
|
| 18 |
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| 19 |
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|
| 20 |
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| 21 |
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| 22 |
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0.
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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-4.
|
| 29 |
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-
|
| 30 |
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-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
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6.
|
| 34 |
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|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
2.
|
| 39 |
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|
| 40 |
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0.
|
| 41 |
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|
| 42 |
-
-1.
|
| 43 |
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-
|
| 44 |
-
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|
| 45 |
-
-
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| 46 |
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| 47 |
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| 48 |
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| 50 |
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| 51 |
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6ufo/6ufo_input_conf_9.sdf
CHANGED
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0.
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| 16 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 23 |
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 31 |
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| 33 |
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| 35 |
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4.
|
| 36 |
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2.
|
| 37 |
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|
| 38 |
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2.
|
| 39 |
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1.
|
| 40 |
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| 41 |
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0.
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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6uhu/6uhu_input_conf_0.sdf
CHANGED
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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| 35 |
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| 38 |
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| 39 |
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| 40 |
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6uhu/6uhu_input_conf_1.sdf
CHANGED
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 9 |
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|
| 10 |
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| 11 |
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|
| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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-1.
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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-
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| 28 |
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|
| 29 |
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-0.
|
| 30 |
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|
| 31 |
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1.
|
| 32 |
-
0.
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| 33 |
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|
| 34 |
-
2.
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| 35 |
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-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-0.
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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6uhu/6uhu_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
-
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| 16 |
-
|
| 17 |
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| 18 |
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5.
|
| 19 |
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| 20 |
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| 21 |
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-5.
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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|
| 30 |
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| 31 |
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0.
|
| 32 |
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1.
|
| 33 |
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2.
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
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|
| 38 |
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-
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| 39 |
-
-
|
| 40 |
-
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| 41 |
-
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| 42 |
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4.
|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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6uhu/6uhu_input_conf_3.sdf
CHANGED
|
@@ -2,47 +2,47 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
41 40 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
|
| 6 |
-
4.
|
| 7 |
-
-
|
| 8 |
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-
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
0.
|
| 12 |
-
0.
|
| 13 |
-
2.
|
| 14 |
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-5.
|
| 15 |
-
-1.
|
| 16 |
-
|
| 17 |
-
4.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
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-
|
| 22 |
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-
|
| 23 |
-
-3.
|
| 24 |
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|
| 25 |
-
-3.
|
| 26 |
-
-3.
|
| 27 |
-
-
|
| 28 |
-
-1.
|
| 29 |
-
|
| 30 |
-
0.
|
| 31 |
-
|
| 32 |
-
0.
|
| 33 |
-
2.
|
| 34 |
-
2.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-1.
|
| 39 |
-
-1.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
5.
|
| 44 |
-
5.
|
| 45 |
-
|
| 46 |
1 2 1 0
|
| 47 |
9 1 1 0
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| 48 |
2 12 1 0
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|
| 2 |
RDKit 3D
|
| 3 |
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CHANGED
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| 35 |
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| 36 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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CHANGED
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| 15 |
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| 19 |
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| 21 |
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| 31 |
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| 37 |
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| 38 |
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