Add batch 2
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- 6a6k/6a6k_input_conf_0.sdf +71 -71
- 6a6k/6a6k_input_conf_1.sdf +71 -71
- 6a6k/6a6k_input_conf_2.sdf +71 -71
- 6a6k/6a6k_input_conf_3.sdf +71 -71
- 6a6k/6a6k_input_conf_4.sdf +71 -71
- 6a6k/6a6k_input_conf_5.sdf +71 -71
- 6a6k/6a6k_input_conf_6.sdf +71 -71
- 6a6k/6a6k_input_conf_7.sdf +71 -71
- 6a6k/6a6k_input_conf_8.sdf +71 -71
- 6a6k/6a6k_input_conf_9.sdf +71 -71
- 6a73/6a73_input_conf_0.sdf +48 -48
- 6a73/6a73_input_conf_1.sdf +47 -47
- 6a73/6a73_input_conf_2.sdf +48 -48
- 6a73/6a73_input_conf_3.sdf +48 -48
- 6a73/6a73_input_conf_4.sdf +47 -47
- 6a73/6a73_input_conf_5.sdf +46 -46
- 6a73/6a73_input_conf_6.sdf +47 -47
- 6a73/6a73_input_conf_7.sdf +48 -48
- 6a73/6a73_input_conf_8.sdf +47 -47
- 6a73/6a73_input_conf_9.sdf +48 -48
- 6a87/6a87_input_conf_0.sdf +58 -58
- 6a87/6a87_input_conf_1.sdf +59 -59
- 6a87/6a87_input_conf_2.sdf +53 -53
- 6a87/6a87_input_conf_3.sdf +55 -55
- 6a87/6a87_input_conf_4.sdf +57 -57
- 6a87/6a87_input_conf_5.sdf +58 -58
- 6a87/6a87_input_conf_6.sdf +54 -54
- 6a87/6a87_input_conf_7.sdf +60 -60
- 6a87/6a87_input_conf_8.sdf +58 -58
- 6a87/6a87_input_conf_9.sdf +55 -55
- 6agt/6agt_input_conf_0.sdf +40 -40
- 6agt/6agt_input_conf_1.sdf +40 -40
- 6agt/6agt_input_conf_2.sdf +40 -40
- 6agt/6agt_input_conf_3.sdf +40 -40
- 6agt/6agt_input_conf_4.sdf +40 -40
- 6agt/6agt_input_conf_5.sdf +40 -40
- 6agt/6agt_input_conf_6.sdf +40 -40
- 6agt/6agt_input_conf_7.sdf +40 -40
- 6agt/6agt_input_conf_8.sdf +40 -40
- 6agt/6agt_input_conf_9.sdf +40 -40
- 6ahs/6ahs_input_conf_0.sdf +44 -44
- 6ahs/6ahs_input_conf_1.sdf +44 -44
- 6ahs/6ahs_input_conf_2.sdf +44 -44
- 6ahs/6ahs_input_conf_3.sdf +45 -45
- 6ahs/6ahs_input_conf_4.sdf +44 -44
- 6ahs/6ahs_input_conf_5.sdf +45 -45
- 6ahs/6ahs_input_conf_6.sdf +44 -44
- 6ahs/6ahs_input_conf_7.sdf +45 -45
- 6ahs/6ahs_input_conf_8.sdf +44 -44
- 6ahs/6ahs_input_conf_9.sdf +45 -45
6a6k/6a6k_input_conf_0.sdf
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6a6k/6a6k_input_conf_1.sdf
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6a6k/6a6k_input_conf_3.sdf
CHANGED
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 16 |
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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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| 35 |
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| 36 |
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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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| 51 |
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| 59 |
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6a6k/6a6k_input_conf_5.sdf
CHANGED
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| 16 |
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| 17 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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0.
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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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| 50 |
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| 51 |
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5.
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CHANGED
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| 40 |
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6a6k/6a6k_input_conf_9.sdf
CHANGED
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| 12 |
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| 13 |
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| 15 |
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| 18 |
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| 21 |
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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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| 40 |
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| 42 |
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| 43 |
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| 44 |
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6a73/6a73_input_conf_1.sdf
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6a73/6a73_input_conf_2.sdf
CHANGED
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6a73/6a73_input_conf_4.sdf
CHANGED
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6a73/6a73_input_conf_5.sdf
CHANGED
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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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| 27 |
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| 28 |
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| 36 |
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| 39 |
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| 40 |
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6a73/6a73_input_conf_6.sdf
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| 15 |
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| 17 |
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| 18 |
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| 19 |
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| 25 |
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| 27 |
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6a73/6a73_input_conf_7.sdf
CHANGED
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| 19 |
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| 22 |
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| 23 |
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| 25 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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6a73/6a73_input_conf_8.sdf
CHANGED
|
@@ -2,48 +2,48 @@
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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| 8 |
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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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| 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 |
-
-
|
| 42 |
-
|
| 43 |
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|
| 44 |
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| 45 |
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| 46 |
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|
| 47 |
1 2 1 0
|
| 48 |
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|
| 49 |
1 7 1 0
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|
@@ -80,12 +80,12 @@
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| 80 |
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M CHG 4 28 1 29 -1 33 1 34 -1
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| 91 |
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| 4 |
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| 80 |
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| 81 |
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| 82 |
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3 39 1 6
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| 86 |
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5 41 1 6
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| 88 |
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6 42 1 6
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| 89 |
M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1
|
| 90 |
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6a73/6a73_input_conf_9.sdf
CHANGED
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 8 |
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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 |
-
|
| 21 |
-
|
| 22 |
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|
| 23 |
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2.
|
| 24 |
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|
| 25 |
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|
| 26 |
-
|
| 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 |
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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 |
-
|
| 43 |
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|
| 44 |
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| 45 |
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| 47 |
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| 48 |
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5 41 1
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|
| 86 |
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4 40 1 1
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5 41 1 6
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6 42 1 6
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| 89 |
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6a87/6a87_input_conf_0.sdf
CHANGED
|
@@ -2,59 +2,59 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
53 54 0 0 0 0 0 0 0 0999 V2000
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2.
|
| 6 |
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|
| 7 |
-
2.
|
| 8 |
-
|
| 9 |
-
0.
|
| 10 |
-
-0.
|
| 11 |
-
|
| 12 |
-
6.
|
| 13 |
-
4.
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
1.
|
| 17 |
-
-1.
|
| 18 |
-
|
| 19 |
-
-2.
|
| 20 |
-
-2.
|
| 21 |
-
-3.
|
| 22 |
-
-4.
|
| 23 |
-
-4.
|
| 24 |
-
-
|
| 25 |
-
-1.
|
| 26 |
-
-4.
|
| 27 |
-
-5.
|
| 28 |
-
-3.
|
| 29 |
-
3.
|
| 30 |
-
2.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
1.
|
| 35 |
-
0.
|
| 36 |
-
-0.
|
| 37 |
-
|
| 38 |
-
6.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
-2.
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-6.
|
| 50 |
-
-5.
|
| 51 |
-
-6.
|
| 52 |
-
-1.
|
| 53 |
-
-
|
| 54 |
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-
|
| 55 |
-
4.
|
| 56 |
-
3.
|
| 57 |
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3.
|
| 58 |
2 1 1 0
|
| 59 |
1 12 1 0
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| 60 |
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|
@@ -84,7 +84,7 @@
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| 84 |
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| 87 |
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| 89 |
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| 90 |
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|
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RDKit 3D
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6a87/6a87_input_conf_1.sdf
CHANGED
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| 9 |
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| 10 |
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| 12 |
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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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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|
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-
|
| 28 |
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-
|
| 29 |
-
|
| 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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| 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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| 50 |
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| 51 |
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| 52 |
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6a87/6a87_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
53 54 0 0 0 0 0 0 0 0999 V2000
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| 6 |
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| 7 |
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| 8 |
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1.
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| 9 |
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0.
|
| 10 |
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|
| 11 |
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5.
|
| 12 |
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| 13 |
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4.
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| 14 |
-
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| 15 |
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1.
|
| 16 |
-
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|
| 17 |
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-1.
|
| 18 |
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|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
-4.
|
| 22 |
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-5.
|
| 23 |
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-4.
|
| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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-
|
| 28 |
-
-
|
| 29 |
-
|
| 30 |
-
3.
|
| 31 |
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2.
|
| 32 |
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|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-0.
|
| 37 |
-
|
| 38 |
-
7.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
3.
|
| 43 |
-
0.
|
| 44 |
-
-2.
|
| 45 |
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|
| 46 |
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-
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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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6a87/6a87_input_conf_3.sdf
CHANGED
|
@@ -2,59 +2,59 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
53 54 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
-
3.
|
| 7 |
-
2.
|
| 8 |
-
|
| 9 |
-
0.
|
| 10 |
-
-0.
|
| 11 |
-
5.
|
| 12 |
-
|
| 13 |
-
4.
|
| 14 |
-
2.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
-1.
|
| 18 |
-
|
| 19 |
-
-2.
|
| 20 |
-
-3.
|
| 21 |
-
-5.
|
| 22 |
-
-
|
| 23 |
-
-3.
|
| 24 |
-
-3.
|
| 25 |
-
-3.
|
| 26 |
-
-
|
| 27 |
-
-5.
|
| 28 |
-
-2.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
3.
|
| 32 |
-
3.
|
| 33 |
-
2.
|
| 34 |
-
0.
|
| 35 |
-
0.
|
| 36 |
-
-0.
|
| 37 |
-
-0.
|
| 38 |
-
|
| 39 |
-
7.
|
| 40 |
-
7.
|
| 41 |
-
|
| 42 |
-
3.
|
| 43 |
-
-0.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-5.
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-4.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-2.
|
| 53 |
-
-6.
|
| 54 |
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-
|
| 55 |
-
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| 56 |
-
|
| 57 |
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|
| 58 |
2 1 1 0
|
| 59 |
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| 60 |
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|
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| 97 |
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RDKit 3D
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| 3 |
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6a87/6a87_input_conf_5.sdf
CHANGED
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| 4 |
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| 6 |
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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 |
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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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| 24 |
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| 25 |
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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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| 34 |
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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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| 42 |
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| 43 |
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| 42 |
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| 44 |
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6a87/6a87_input_conf_7.sdf
CHANGED
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| 16 |
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6a87/6a87_input_conf_9.sdf
CHANGED
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6agt/6agt_input_conf_0.sdf
CHANGED
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| 10 |
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| 17 |
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| 18 |
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6.
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|
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| 30 |
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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6ahs/6ahs_input_conf_1.sdf
CHANGED
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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 |
-
|
| 12 |
-
|
| 13 |
-
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|
| 14 |
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4.
|
| 15 |
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|
| 16 |
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5.
|
| 17 |
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|
| 18 |
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0.
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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 |
-
|
| 32 |
-
-
|
| 33 |
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-
|
| 34 |
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0.
|
| 35 |
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|
| 36 |
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1.
|
| 37 |
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6.
|
| 38 |
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|
| 39 |
-
-0.
|
| 40 |
-
2.
|
| 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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6ahs/6ahs_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 |
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|
| 8 |
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| 9 |
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|
| 10 |
-
2.
|
| 11 |
-
2.
|
| 12 |
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|
| 13 |
-
3.
|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
-
|
| 18 |
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|
| 19 |
-
-0.
|
| 20 |
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0.
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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 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
3.
|
| 32 |
-
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|
| 33 |
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|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
-2.
|
| 42 |
-
|
| 43 |
-
-
|
| 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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6ahs/6ahs_input_conf_3.sdf
CHANGED
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@@ -2,50 +2,50 @@
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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 |
-
|
| 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 |
-
|
| 19 |
-
|
| 20 |
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0.
|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
-
|
| 25 |
-
|
| 26 |
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-1.
|
| 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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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 76 |
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| 14 |
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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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| 38 |
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| 39 |
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| 40 |
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| 44 |
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6ahs/6ahs_input_conf_5.sdf
CHANGED
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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 |
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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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| 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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-4.
|
| 30 |
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-
|
| 31 |
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|
| 32 |
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-2.
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| 33 |
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|
| 34 |
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-
|
| 35 |
-
-
|
| 36 |
-
|
| 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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| 47 |
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| 49 |
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| 50 |
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6ahs/6ahs_input_conf_6.sdf
CHANGED
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| 2 |
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| 4 |
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| 13 |
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| 17 |
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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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| 51 |
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6ahs/6ahs_input_conf_7.sdf
CHANGED
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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 |
-
3.
|
| 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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| 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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| 76 |
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6ahs/6ahs_input_conf_8.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 |
-
2.
|
| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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2.
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| 15 |
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| 16 |
-
3.
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| 17 |
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|
| 18 |
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0.
|
| 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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-
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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 |
-
2.
|
| 41 |
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-
|
| 42 |
-
|
| 43 |
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-
|
| 44 |
-
-
|
| 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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6ahs/6ahs_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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| 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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| 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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0.
|
| 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 |
-
|
| 32 |
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-
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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 |
-
|
| 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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| 50 |
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| 76 |
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-2.4767 2.7999 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.5449 2.6084 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.8236 0.5106 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.2466 0.3550 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.8909 -1.0021 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
7 1 1 0
|
| 50 |
1 9 1 0
|
| 51 |
1 10 2 0
|
|
|
|
| 76 |
20 21 1 0
|
| 77 |
24 25 1 0
|
| 78 |
2 27 1 0
|
| 79 |
+
3 28 1 6
|
| 80 |
5 29 1 0
|
| 81 |
5 30 1 0
|
| 82 |
5 31 1 0
|