Add batch 28
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- 6qxa/6qxa_input_conf_0.sdf +37 -37
- 6qxa/6qxa_input_conf_1.sdf +37 -37
- 6qxa/6qxa_input_conf_2.sdf +37 -37
- 6qxa/6qxa_input_conf_3.sdf +37 -37
- 6qxa/6qxa_input_conf_4.sdf +37 -37
- 6qxa/6qxa_input_conf_5.sdf +37 -37
- 6qxa/6qxa_input_conf_6.sdf +37 -37
- 6qxa/6qxa_input_conf_7.sdf +37 -37
- 6qxa/6qxa_input_conf_8.sdf +37 -37
- 6qxa/6qxa_input_conf_9.sdf +37 -37
- 6qxd/6qxd_input_conf_0.sdf +46 -46
- 6qxd/6qxd_input_conf_1.sdf +46 -46
- 6qxd/6qxd_input_conf_2.sdf +46 -46
- 6qxd/6qxd_input_conf_3.sdf +46 -46
- 6qxd/6qxd_input_conf_4.sdf +46 -46
- 6qxd/6qxd_input_conf_5.sdf +46 -46
- 6qxd/6qxd_input_conf_6.sdf +46 -46
- 6qxd/6qxd_input_conf_7.sdf +46 -46
- 6qxd/6qxd_input_conf_8.sdf +46 -46
- 6qxd/6qxd_input_conf_9.sdf +46 -46
- 6qzh/6qzh_input_conf_0.sdf +63 -63
- 6qzh/6qzh_input_conf_1.sdf +63 -63
- 6qzh/6qzh_input_conf_2.sdf +62 -62
- 6qzh/6qzh_input_conf_3.sdf +63 -63
- 6qzh/6qzh_input_conf_4.sdf +62 -62
- 6qzh/6qzh_input_conf_5.sdf +62 -62
- 6qzh/6qzh_input_conf_6.sdf +62 -62
- 6qzh/6qzh_input_conf_7.sdf +63 -63
- 6qzh/6qzh_input_conf_8.sdf +63 -63
- 6qzh/6qzh_input_conf_9.sdf +62 -62
- 6r4k/6r4k_input_conf_0.sdf +58 -58
- 6r4k/6r4k_input_conf_1.sdf +55 -55
- 6r4k/6r4k_input_conf_2.sdf +58 -58
- 6r4k/6r4k_input_conf_3.sdf +55 -55
- 6r4k/6r4k_input_conf_4.sdf +56 -56
- 6r4k/6r4k_input_conf_5.sdf +55 -55
- 6r4k/6r4k_input_conf_6.sdf +56 -56
- 6r4k/6r4k_input_conf_7.sdf +57 -57
- 6r4k/6r4k_input_conf_8.sdf +57 -57
- 6r4k/6r4k_input_conf_9.sdf +57 -57
- 6r7d/6r7d_input_conf_0.sdf +53 -53
- 6r7d/6r7d_input_conf_1.sdf +54 -54
- 6r7d/6r7d_input_conf_2.sdf +53 -53
- 6r7d/6r7d_input_conf_3.sdf +55 -55
- 6r7d/6r7d_input_conf_4.sdf +53 -53
- 6r7d/6r7d_input_conf_5.sdf +54 -54
- 6r7d/6r7d_input_conf_6.sdf +53 -53
- 6r7d/6r7d_input_conf_7.sdf +54 -54
- 6r7d/6r7d_input_conf_8.sdf +55 -55
- 6r7d/6r7d_input_conf_9.sdf +55 -55
6qxa/6qxa_input_conf_0.sdf
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6qxa/6qxa_input_conf_1.sdf
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6qxa/6qxa_input_conf_2.sdf
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6qxa/6qxa_input_conf_3.sdf
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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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-
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| 27 |
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| 28 |
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| 29 |
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| 30 |
-
-6.
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| 31 |
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-
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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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| 21 |
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| 29 |
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| 38 |
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| 13 |
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| 14 |
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| 17 |
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| 19 |
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| 20 |
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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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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 34 |
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| 35 |
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| 40 |
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CHANGED
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| 29 |
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| 31 |
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| 32 |
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| 33 |
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| 36 |
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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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CHANGED
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| 13 |
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| 14 |
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| 15 |
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| 17 |
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| 19 |
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| 20 |
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| 22 |
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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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| 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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6qxd/6qxd_input_conf_0.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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|
| 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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0.
|
| 17 |
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-
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| 18 |
-
2.
|
| 19 |
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3.
|
| 20 |
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4.
|
| 21 |
-
3.
|
| 22 |
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5.
|
| 23 |
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4.
|
| 24 |
-
3.
|
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2.
|
| 26 |
-
6.
|
| 27 |
-
6.
|
| 28 |
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6.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
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-
|
| 32 |
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-4.
|
| 36 |
-
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|
| 37 |
-
-3.
|
| 38 |
-
-2.
|
| 39 |
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-
|
| 40 |
-
-0.
|
| 41 |
-
0.
|
| 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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| 49 |
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| 50 |
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6qxd/6qxd_input_conf_2.sdf
CHANGED
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| 15 |
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| 17 |
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| 37 |
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| 38 |
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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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CHANGED
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| 4 |
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| 18 |
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| 19 |
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5.
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5.
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| 28 |
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| 31 |
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| 32 |
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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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| 44 |
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| 45 |
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CHANGED
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6qzh/6qzh_input_conf_4.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 16 |
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| 17 |
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|
| 18 |
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-
|
| 19 |
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5.
|
| 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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6.
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| 27 |
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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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| 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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6.
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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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| 49 |
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| 51 |
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| 52 |
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| 61 |
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| 14 |
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| 32 |
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| 39 |
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| 43 |
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CHANGED
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| 2 |
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| 4 |
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| 9 |
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|
| 10 |
-
2.
|
| 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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4.
|
| 39 |
-
6.
|
| 40 |
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6.
|
| 41 |
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|
| 42 |
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-4.
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| 43 |
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| 44 |
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| 46 |
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| 59 |
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|
| 60 |
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| 62 |
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| 63 |
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| 64 |
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| 68 |
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CHANGED
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6r4k/6r4k_input_conf_0.sdf
CHANGED
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6r4k/6r4k_input_conf_2.sdf
CHANGED
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| 11 |
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| 14 |
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| 41 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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6r4k/6r4k_input_conf_3.sdf
CHANGED
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@@ -2,61 +2,61 @@
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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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| 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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1.
|
| 15 |
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2.
|
| 16 |
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2.
|
| 17 |
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-
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-
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8.
|
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-5.
|
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-6.
|
| 23 |
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-3.
|
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|
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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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| 35 |
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-
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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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6r4k/6r4k_input_conf_5.sdf
CHANGED
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| 22 |
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6r4k/6r4k_input_conf_7.sdf
CHANGED
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6r4k/6r4k_input_conf_8.sdf
CHANGED
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| 2 |
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| 4 |
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| 11 |
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| 13 |
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| 14 |
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| 16 |
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| 18 |
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| 20 |
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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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9.
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| 28 |
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9.
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| 30 |
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|
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| 42 |
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| 43 |
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| 45 |
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| 47 |
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| 54 |
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| 55 |
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CHANGED
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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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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 44 |
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| 46 |
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| 47 |
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| 48 |
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CHANGED
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| 11 |
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| 12 |
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| 15 |
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| 28 |
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| 7 |
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-
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-2.
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-
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|
| 40 |
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-
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|
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|
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|
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-2.
|
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|
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-2.
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| 52 |
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| 53 |
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| 54 |
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CHANGED
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| 12 |
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| 13 |
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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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| 48 |
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CHANGED
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| 4 |
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| 11 |
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| 12 |
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| 13 |
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| 15 |
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| 16 |
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| 19 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 26 |
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| 27 |
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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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| 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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| 49 |
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CHANGED
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| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
6.
|
| 18 |
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-2.
|
| 23 |
-
-
|
| 24 |
-
-1.
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
6.
|
| 29 |
-
|
| 30 |
-
|
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-
1.
|
| 32 |
-
0.
|
| 33 |
-
-0.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
1.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
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-
|
| 50 |
-
-
|
| 51 |
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-1.
|
| 52 |
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|
| 53 |
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6.
|
| 54 |
-
|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
1 2 2 0
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| 59 |
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| 60 |
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6r7d/6r7d_input_conf_9.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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| 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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5.
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| 17 |
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| 18 |
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1.
|
| 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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1.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
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6.
|
| 30 |
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4.
|
| 31 |
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2.
|
| 32 |
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0.
|
| 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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-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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1.
|
| 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 |
-
-3.
|
| 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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