Add batch 5
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- 6e6j/6e6j_input_conf_0.sdf +66 -66
- 6e6j/6e6j_input_conf_1.sdf +66 -66
- 6e6j/6e6j_input_conf_2.sdf +66 -66
- 6e6j/6e6j_input_conf_3.sdf +66 -66
- 6e6j/6e6j_input_conf_4.sdf +66 -66
- 6e6j/6e6j_input_conf_5.sdf +66 -66
- 6e6j/6e6j_input_conf_6.sdf +66 -66
- 6e6j/6e6j_input_conf_7.sdf +66 -66
- 6e6j/6e6j_input_conf_8.sdf +66 -66
- 6e6j/6e6j_input_conf_9.sdf +66 -66
- 6e6v/6e6v_input_conf_0.sdf +18 -18
- 6e6v/6e6v_input_conf_1.sdf +18 -18
- 6e6v/6e6v_input_conf_2.sdf +18 -18
- 6e6v/6e6v_input_conf_3.sdf +18 -18
- 6e6v/6e6v_input_conf_4.sdf +18 -18
- 6e6v/6e6v_input_conf_5.sdf +18 -18
- 6e6v/6e6v_input_conf_6.sdf +18 -18
- 6e6v/6e6v_input_conf_7.sdf +18 -18
- 6e6v/6e6v_input_conf_8.sdf +18 -18
- 6e6v/6e6v_input_conf_9.sdf +18 -18
- 6e6w/6e6w_input_conf_0.sdf +33 -33
- 6e6w/6e6w_input_conf_1.sdf +33 -33
- 6e6w/6e6w_input_conf_2.sdf +34 -34
- 6e6w/6e6w_input_conf_3.sdf +33 -33
- 6e6w/6e6w_input_conf_4.sdf +34 -34
- 6e6w/6e6w_input_conf_5.sdf +33 -33
- 6e6w/6e6w_input_conf_6.sdf +33 -33
- 6e6w/6e6w_input_conf_7.sdf +33 -33
- 6e6w/6e6w_input_conf_8.sdf +33 -33
- 6e6w/6e6w_input_conf_9.sdf +33 -33
- 6e7m/6e7m_input_conf_0.sdf +52 -52
- 6e7m/6e7m_input_conf_1.sdf +52 -52
- 6e7m/6e7m_input_conf_2.sdf +52 -52
- 6e7m/6e7m_input_conf_3.sdf +53 -53
- 6e7m/6e7m_input_conf_4.sdf +52 -52
- 6e7m/6e7m_input_conf_5.sdf +52 -52
- 6e7m/6e7m_input_conf_6.sdf +52 -52
- 6e7m/6e7m_input_conf_7.sdf +52 -52
- 6e7m/6e7m_input_conf_8.sdf +52 -52
- 6e7m/6e7m_input_conf_9.sdf +53 -53
- 6eeb/6eeb_input_conf_0.sdf +49 -49
- 6eeb/6eeb_input_conf_1.sdf +49 -49
- 6eeb/6eeb_input_conf_2.sdf +49 -49
- 6eeb/6eeb_input_conf_3.sdf +49 -49
- 6eeb/6eeb_input_conf_4.sdf +49 -49
- 6eeb/6eeb_input_conf_5.sdf +49 -49
- 6eeb/6eeb_input_conf_6.sdf +49 -49
- 6eeb/6eeb_input_conf_7.sdf +49 -49
- 6eeb/6eeb_input_conf_8.sdf +49 -49
- 6eeb/6eeb_input_conf_9.sdf +49 -49
6e6j/6e6j_input_conf_0.sdf
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6e6j/6e6j_input_conf_1.sdf
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| 14 |
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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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| 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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| 46 |
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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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| 58 |
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| 59 |
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| 61 |
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CHANGED
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| 2 |
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| 11 |
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| 14 |
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| 15 |
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| 23 |
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| 28 |
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| 29 |
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| 34 |
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| 35 |
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| 15 |
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| 23 |
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| 27 |
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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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| 61 |
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6e6v/6e6v_input_conf_1.sdf
CHANGED
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| 9 |
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| 10 |
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| 11 |
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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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| 22 |
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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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-1.
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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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6e6v/6e6v_input_conf_4.sdf
CHANGED
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| 2 |
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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 |
-
-
|
| 17 |
-
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| 18 |
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| 19 |
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2.
|
| 20 |
-
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| 21 |
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| 22 |
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| 23 |
1 2 1 0
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| 24 |
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6e6v/6e6v_input_conf_5.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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0.
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| 10 |
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1.
|
| 11 |
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2.
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| 12 |
-
1.
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| 13 |
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| 14 |
-
0.
|
| 15 |
-
-
|
| 16 |
-
-
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| 17 |
-
|
| 18 |
-
2.
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| 19 |
-
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| 20 |
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2.
|
| 21 |
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|
| 22 |
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-
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| 23 |
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| 24 |
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6e6v/6e6v_input_conf_6.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 9 |
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| 10 |
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1.
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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 |
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
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| 18 |
-
3.
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| 19 |
-
2.
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| 20 |
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2.
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| 21 |
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| 22 |
-
-
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| 23 |
1 2 1 0
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| 24 |
2 3 2 0
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| 25 |
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RDKit 3D
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6e6v/6e6v_input_conf_7.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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0.
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| 10 |
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1.
|
| 11 |
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2.
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| 12 |
-
1.
|
| 13 |
-
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| 14 |
-
0.
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
2.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
1 2 1 0
|
| 24 |
2 3 2 0
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| 25 |
2 4 1 0
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RDKit 3D
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6e6v/6e6v_input_conf_8.sdf
CHANGED
|
@@ -2,24 +2,24 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
18 18 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 7 |
-
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| 8 |
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-
|
| 9 |
-
0.
|
| 10 |
-
1.
|
| 11 |
-
2.
|
| 12 |
-
1.
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
-1.
|
| 17 |
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|
| 18 |
-
|
| 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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RDKit 3D
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| 27 |
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| 28 |
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| 29 |
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| 33 |
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CHANGED
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| 9 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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5.
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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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| 39 |
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CHANGED
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6e6w/6e6w_input_conf_3.sdf
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| 23 |
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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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| 11 |
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| 28 |
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| 30 |
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| 34 |
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| 10 |
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| 11 |
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| 14 |
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| 16 |
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| 23 |
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| 24 |
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| 30 |
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| 31 |
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| 34 |
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| 35 |
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CHANGED
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| 15 |
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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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| 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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8.
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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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| 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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CHANGED
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| 10 |
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| 11 |
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| 15 |
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| 17 |
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| 21 |
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| 30 |
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| 32 |
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|
| 34 |
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|
| 36 |
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|
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|
| 38 |
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|
| 39 |
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8.
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 49 |
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6e7m/6e7m_input_conf_3.sdf
CHANGED
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@@ -2,58 +2,58 @@
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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3.
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4.
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-
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6.
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-0.
|
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-
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3.
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|
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8.
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8.
|
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-
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-
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|
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-
-3.
|
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| 47 |
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|
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-
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-
|
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0.
|
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| 53 |
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| 55 |
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| 56 |
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| 80 |
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| 11 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 39 |
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| 40 |
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| 41 |
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| 44 |
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| 45 |
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| 49 |
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| 21 |
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| 22 |
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| 27 |
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| 28 |
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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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| 48 |
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|
| 49 |
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| 51 |
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| 16 |
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| 17 |
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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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| 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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| 43 |
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| 44 |
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| 45 |
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| 15 |
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| 23 |
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| 25 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 34 |
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| 39 |
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| 44 |
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| 48 |
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| 50 |
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| 52 |
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| 33 |
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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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| 46 |
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| 47 |
-
1.
|
| 48 |
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1.
|
| 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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| 55 |
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6eeb/6eeb_input_conf_3.sdf
CHANGED
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| 17 |
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| 21 |
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| 22 |
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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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6eeb/6eeb_input_conf_4.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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| 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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-4.
|
| 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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3.
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| 24 |
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3.
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| 25 |
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5.
|
| 26 |
-
2.
|
| 27 |
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|
| 28 |
-
-2.
|
| 29 |
-
-3.
|
| 30 |
-
7.
|
| 31 |
-
5.
|
| 32 |
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5.
|
| 33 |
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0.
|
| 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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| 46 |
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| 47 |
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|
| 48 |
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-
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| 49 |
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| 50 |
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3.
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| 51 |
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| 52 |
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| 29 |
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| 33 |
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| 16 |
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| 17 |
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| 22 |
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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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| 40 |
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| 42 |
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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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| 40 |
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| 42 |
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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CHANGED
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| 17 |
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| 21 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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5.
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| 33 |
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6eeb/6eeb_input_conf_9.sdf
CHANGED
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| 33 |
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| 40 |
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| 41 |
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| 47 |
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| 48 |
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-5.2654 -1.1775 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.8773 1.0948 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.7563 2.4780 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.5803 2.2412 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.5887 1.5733 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-1.5046 2.2732 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.3936 -3.1774 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.0675 -3.2773 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.2440 -3.5271 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.7080 -1.2016 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.9601 -1.5767 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.3255 0.0530 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.3352 2.2426 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.9729 -1.3387 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.4865 0.3909 3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.3526 0.4463 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
2 1 1 0
|
| 55 |
1 21 2 0
|
| 56 |
1 26 1 0
|