Add batch 3
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- 6ckl/6ckl_input_conf_0.sdf +37 -37
- 6ckl/6ckl_input_conf_1.sdf +38 -38
- 6ckl/6ckl_input_conf_2.sdf +36 -36
- 6ckl/6ckl_input_conf_3.sdf +37 -37
- 6ckl/6ckl_input_conf_4.sdf +39 -39
- 6ckl/6ckl_input_conf_5.sdf +36 -36
- 6ckl/6ckl_input_conf_6.sdf +37 -37
- 6ckl/6ckl_input_conf_7.sdf +38 -38
- 6ckl/6ckl_input_conf_8.sdf +38 -38
- 6ckl/6ckl_input_conf_9.sdf +38 -38
- 6cyg/6cyg_input_conf_0.sdf +42 -42
- 6cyg/6cyg_input_conf_1.sdf +42 -42
- 6cyg/6cyg_input_conf_2.sdf +41 -41
- 6cyg/6cyg_input_conf_3.sdf +40 -40
- 6cyg/6cyg_input_conf_4.sdf +41 -41
- 6cyg/6cyg_input_conf_5.sdf +41 -41
- 6cyg/6cyg_input_conf_6.sdf +39 -39
- 6cyg/6cyg_input_conf_7.sdf +41 -41
- 6cyg/6cyg_input_conf_8.sdf +40 -40
- 6cyg/6cyg_input_conf_9.sdf +39 -39
- 6cyh/6cyh_input_conf_0.sdf +41 -41
- 6cyh/6cyh_input_conf_1.sdf +41 -41
- 6cyh/6cyh_input_conf_2.sdf +41 -41
- 6cyh/6cyh_input_conf_3.sdf +41 -41
- 6cyh/6cyh_input_conf_4.sdf +41 -41
- 6cyh/6cyh_input_conf_5.sdf +42 -42
- 6cyh/6cyh_input_conf_6.sdf +41 -41
- 6cyh/6cyh_input_conf_7.sdf +41 -41
- 6cyh/6cyh_input_conf_8.sdf +43 -43
- 6cyh/6cyh_input_conf_9.sdf +41 -41
- 6d07/6d07_input_conf_0.sdf +160 -160
- 6d07/6d07_input_conf_1.sdf +159 -159
- 6d07/6d07_input_conf_2.sdf +159 -159
- 6d07/6d07_input_conf_3.sdf +158 -158
- 6d07/6d07_input_conf_4.sdf +159 -159
- 6d07/6d07_input_conf_5.sdf +161 -161
- 6d07/6d07_input_conf_6.sdf +155 -155
- 6d07/6d07_input_conf_7.sdf +160 -160
- 6d07/6d07_input_conf_8.sdf +161 -161
- 6d07/6d07_input_conf_9.sdf +158 -158
- 6d08/6d08_input_conf_0.sdf +151 -151
- 6d08/6d08_input_conf_1.sdf +151 -151
- 6d08/6d08_input_conf_2.sdf +151 -151
- 6d08/6d08_input_conf_3.sdf +152 -152
- 6d08/6d08_input_conf_4.sdf +152 -152
- 6d08/6d08_input_conf_5.sdf +152 -152
- 6d08/6d08_input_conf_6.sdf +153 -153
- 6d08/6d08_input_conf_7.sdf +152 -152
- 6d08/6d08_input_conf_8.sdf +150 -150
- 6d08/6d08_input_conf_9.sdf +149 -149
6ckl/6ckl_input_conf_0.sdf
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6ckl/6ckl_input_conf_1.sdf
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6ckl/6ckl_input_conf_2.sdf
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6ckl/6ckl_input_conf_3.sdf
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 13 |
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|
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-1.
|
| 15 |
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-
|
| 16 |
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-
|
| 17 |
-
|
| 18 |
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|
| 19 |
-
-2.
|
| 20 |
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0.
|
| 21 |
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|
| 22 |
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2.
|
| 23 |
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4.
|
| 24 |
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-
|
| 25 |
-
-
|
| 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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| 62 |
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| 63 |
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6ckl/6ckl_input_conf_4.sdf
CHANGED
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| 4 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 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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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 41 |
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| 42 |
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| 60 |
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6ckl/6ckl_input_conf_5.sdf
CHANGED
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| 2 |
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| 8 |
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| 10 |
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0.
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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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| 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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0.
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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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6ckl/6ckl_input_conf_6.sdf
CHANGED
|
@@ -2,42 +2,42 @@
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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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| 17 |
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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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| 25 |
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| 26 |
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|
| 27 |
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-1.
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| 28 |
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0.
|
| 29 |
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1.
|
| 30 |
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| 31 |
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| 32 |
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4.
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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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-
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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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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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6cyg/6cyg_input_conf_0.sdf
CHANGED
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| 3 |
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| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 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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6cyg/6cyg_input_conf_1.sdf
CHANGED
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| 2 |
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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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| 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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CHANGED
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| 18 |
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| 37 |
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| 83 |
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6cyg/6cyg_input_conf_3.sdf
CHANGED
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 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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| 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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| 43 |
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| 44 |
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6cyg/6cyg_input_conf_4.sdf
CHANGED
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 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 |
-
|
| 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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| 45 |
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| 46 |
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6cyg/6cyg_input_conf_5.sdf
CHANGED
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| 33 |
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6cyg/6cyg_input_conf_6.sdf
CHANGED
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| 2 |
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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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| 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 |
-
-4.
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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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4.
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| 31 |
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2.
|
| 32 |
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|
| 33 |
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|
| 34 |
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CHANGED
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| 32 |
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| 33 |
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| 37 |
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| 38 |
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| 39 |
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CHANGED
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| 29 |
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| 34 |
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| 35 |
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| 37 |
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6cyh/6cyh_input_conf_0.sdf
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| 23 |
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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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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 42 |
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6cyh/6cyh_input_conf_1.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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| 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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-
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| 18 |
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-
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| 19 |
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| 20 |
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| 21 |
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-3.
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 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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|
| 33 |
-
1.
|
| 34 |
-
0.
|
| 35 |
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|
| 36 |
-
|
| 37 |
-
1.
|
| 38 |
-
1.
|
| 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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6cyh/6cyh_input_conf_2.sdf
CHANGED
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| 4 |
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| 11 |
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| 12 |
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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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| 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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0.
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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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| 48 |
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6cyh/6cyh_input_conf_3.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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1.
|
| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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|
| 15 |
-
-0.
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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|
| 22 |
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-2.
|
| 23 |
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-3.
|
| 24 |
-
-4.
|
| 25 |
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|
| 26 |
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-3.
|
| 27 |
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-3.
|
| 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 |
-
3.
|
| 35 |
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|
| 36 |
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|
| 37 |
-
1.
|
| 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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6cyh/6cyh_input_conf_4.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
41 43 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
-
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| 7 |
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0.
|
| 8 |
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| 9 |
-
1.
|
| 10 |
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1.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
0.
|
| 14 |
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|
| 15 |
-
-
|
| 16 |
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|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-2.
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-2.
|
| 23 |
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|
| 24 |
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|
| 25 |
-
-3.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
1.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
0.
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
|
| 41 |
-
-1.
|
| 42 |
-
-
|
| 43 |
-
-2.
|
| 44 |
-
-
|
| 45 |
-
-3.
|
| 46 |
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| 47 |
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| 48 |
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RDKit 3D
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| 4 |
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6cyh/6cyh_input_conf_5.sdf
CHANGED
|
@@ -2,47 +2,47 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
41 43 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
2.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
1.
|
| 14 |
-
|
| 15 |
-
-0.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
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|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-2.
|
| 23 |
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-
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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 |
-
|
| 30 |
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|
| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
0.
|
| 39 |
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-4.
|
| 45 |
-
-
|
| 46 |
1 2 1 0
|
| 47 |
2 3 1 0
|
| 48 |
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|
@@ -77,7 +77,7 @@
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| 77 |
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| 78 |
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| 46 |
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| 47 |
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| 48 |
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|
|
|
| 77 |
3 30 1 0
|
| 78 |
4 31 1 0
|
| 79 |
7 32 1 6
|
| 80 |
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9 33 1 1
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| 81 |
10 34 1 0
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| 82 |
11 35 1 1
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| 83 |
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6cyh/6cyh_input_conf_6.sdf
CHANGED
|
@@ -2,47 +2,47 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
3.
|
| 7 |
-
|
| 8 |
-
2.
|
| 9 |
-
2.
|
| 10 |
-
2.
|
| 11 |
-
1.
|
| 12 |
-
0.
|
| 13 |
-
0.
|
| 14 |
-
1.
|
| 15 |
-
-0.
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-3.
|
| 22 |
-
-2.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-4.
|
| 27 |
-
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
2.
|
| 31 |
-
|
| 32 |
-
2.
|
| 33 |
-
4.
|
| 34 |
-
4.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
0.
|
| 39 |
-
-1.
|
| 40 |
-
|
| 41 |
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6d07/6d07_input_conf_2.sdf
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8.
|
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10.
|
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|
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|
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| 26 |
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|
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|
| 28 |
-
|
| 29 |
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|
| 30 |
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2.
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| 31 |
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1.
|
| 32 |
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0.
|
| 33 |
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|
| 34 |
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|
| 35 |
-
-0.
|
| 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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-
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| 45 |
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-
|
| 46 |
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-3.
|
| 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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| 64 |
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| 65 |
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| 70 |
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| 77 |
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| 79 |
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12.
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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| 94 |
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|
| 95 |
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|
| 96 |
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10.
|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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|
| 103 |
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|
| 104 |
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2.
|
| 105 |
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|
| 106 |
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|
| 107 |
-
2.
|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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| 122 |
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| 123 |
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|
| 124 |
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6d07/6d07_input_conf_3.sdf
CHANGED
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| 11 |
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| 12 |
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| 19 |
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| 22 |
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|
| 23 |
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
-
4.
|
| 28 |
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|
| 29 |
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4.
|
| 30 |
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|
| 31 |
-
1.
|
| 32 |
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|
| 33 |
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1.
|
| 34 |
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1.
|
| 35 |
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|
| 36 |
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-
|
| 37 |
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-
|
| 38 |
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-
|
| 39 |
-
-0.
|
| 40 |
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| 42 |
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0.
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| 43 |
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| 44 |
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|
| 45 |
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0.
|
| 46 |
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-3.
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| 47 |
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| 48 |
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-5.
|
| 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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| 56 |
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| 59 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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10.
|
| 78 |
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| 79 |
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|
| 80 |
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12.
|
| 81 |
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12.
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| 82 |
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| 83 |
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|
| 84 |
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|
| 85 |
-
12.
|
| 86 |
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| 87 |
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| 88 |
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| 89 |
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|
| 90 |
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|
| 91 |
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| 94 |
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| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
-
|
| 101 |
-
5.
|
| 102 |
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|
| 103 |
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|
| 104 |
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4.
|
| 105 |
-
3.
|
| 106 |
-
3.
|
| 107 |
-
|
| 108 |
-
1.
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
-
|
| 112 |
-
-
|
| 113 |
-
-
|
| 114 |
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0.
|
| 115 |
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| 117 |
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|
| 118 |
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|
| 119 |
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|
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| 121 |
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|
| 122 |
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| 123 |
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| 126 |
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| 128 |
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|
| 129 |
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| 137 |
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| 140 |
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| 141 |
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6d07/6d07_input_conf_4.sdf
CHANGED
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@@ -2,159 +2,159 @@
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
153152 0 0 0 0 0 0 0 0999 V2000
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1.
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0.
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0.
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2.
|
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-
-0.
|
| 36 |
-
-1.
|
| 37 |
-
-2.
|
| 38 |
-
-
|
| 39 |
-
-
|
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-
-1.
|
| 41 |
-
-2.
|
| 42 |
-
-
|
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-1.
|
| 44 |
-
-
|
| 45 |
-
-1.
|
| 46 |
-
-3.
|
| 47 |
-
-4.
|
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-
-4.
|
| 49 |
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-4.
|
| 50 |
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-
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-
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-
-
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| 53 |
-
-
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| 54 |
-
-6.
|
| 55 |
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-
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-
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-
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-
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-
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-
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-
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-6.
|
| 70 |
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-7.
|
| 71 |
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| 72 |
-
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| 73 |
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|
| 74 |
-
|
| 75 |
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| 76 |
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| 84 |
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| 88 |
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|
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-
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-
8.
|
| 92 |
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| 95 |
-
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| 96 |
-
|
| 97 |
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-
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-
5.
|
| 100 |
-
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-
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-
|
| 104 |
-
2.
|
| 105 |
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2.
|
| 106 |
-
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2.
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2.
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-
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0.
|
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-
-
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-
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-
-2.
|
| 115 |
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-2.
|
| 116 |
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-0.
|
| 117 |
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-
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-3.
|
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-8.
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|
| 158 |
1 2 1 0
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2 3 1 0
|
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2 5 1 0
|
|
@@ -228,7 +228,7 @@
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6d07/6d07_input_conf_5.sdf
CHANGED
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@@ -2,159 +2,159 @@
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 5 |
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| 9 |
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|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
8.
|
| 16 |
-
7.
|
| 17 |
-
7.
|
| 18 |
-
|
| 19 |
-
8.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
4.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
3.
|
| 31 |
-
|
| 32 |
-
1.
|
| 33 |
-
1.
|
| 34 |
-
|
| 35 |
-
0.
|
| 36 |
-
-0.
|
| 37 |
-
-1.
|
| 38 |
-
-1.
|
| 39 |
-
-0.
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
-0.
|
| 45 |
-
1.
|
| 46 |
-
-2.
|
| 47 |
-
-4.
|
| 48 |
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-
|
| 49 |
-
-
|
| 50 |
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-
|
| 51 |
-
-
|
| 52 |
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-
|
| 53 |
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-4.
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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6d08/6d08_input_conf_0.sdf
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| 66 |
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5.
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| 74 |
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| 103 |
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-1.
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| 104 |
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| 107 |
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| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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| 112 |
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-1.
|
| 113 |
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-2.
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| 114 |
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0.
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| 115 |
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| 116 |
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|
| 117 |
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|
| 118 |
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| 119 |
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|
| 120 |
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6.
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| 124 |
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6d08/6d08_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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|
| 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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|
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-
|
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|
| 21 |
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|
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|
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|
| 26 |
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|
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|
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|
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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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-1.
|
| 36 |
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|
| 37 |
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|
| 38 |
-
|
| 39 |
-
-0.
|
| 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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|
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|
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 68 |
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| 70 |
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|
| 72 |
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|
| 73 |
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| 78 |
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| 84 |
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| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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| 91 |
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| 92 |
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| 93 |
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|
| 94 |
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-
|
| 95 |
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|
| 96 |
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|
| 97 |
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|
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| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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|
| 103 |
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|
| 104 |
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-2.
|
| 105 |
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|
| 106 |
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|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
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0.
|
| 111 |
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-0.
|
| 112 |
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|
| 113 |
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-
|
| 114 |
-
0.
|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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CHANGED
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CHANGED
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