Add batch 19
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- 6nsv/6nsv_input_conf_0.sdf +102 -102
- 6nsv/6nsv_input_conf_1.sdf +105 -105
- 6nsv/6nsv_input_conf_2.sdf +101 -101
- 6nsv/6nsv_input_conf_3.sdf +102 -102
- 6nsv/6nsv_input_conf_4.sdf +102 -102
- 6nsv/6nsv_input_conf_5.sdf +101 -101
- 6nsv/6nsv_input_conf_6.sdf +103 -103
- 6nsv/6nsv_input_conf_7.sdf +102 -102
- 6nsv/6nsv_input_conf_8.sdf +102 -102
- 6nsv/6nsv_input_conf_9.sdf +102 -102
- 6nt2/6nt2_input_conf_0.sdf +67 -67
- 6nt2/6nt2_input_conf_1.sdf +67 -67
- 6nt2/6nt2_input_conf_2.sdf +66 -66
- 6nt2/6nt2_input_conf_3.sdf +67 -67
- 6nt2/6nt2_input_conf_4.sdf +67 -67
- 6nt2/6nt2_input_conf_5.sdf +66 -66
- 6nt2/6nt2_input_conf_6.sdf +67 -67
- 6nt2/6nt2_input_conf_7.sdf +67 -67
- 6nt2/6nt2_input_conf_8.sdf +67 -67
- 6nt2/6nt2_input_conf_9.sdf +67 -67
- 6nv7/6nv7_input_conf_0.sdf +92 -92
- 6nv7/6nv7_input_conf_1.sdf +92 -92
- 6nv7/6nv7_input_conf_2.sdf +92 -92
- 6nv7/6nv7_input_conf_3.sdf +93 -93
- 6nv7/6nv7_input_conf_4.sdf +92 -92
- 6nv7/6nv7_input_conf_5.sdf +93 -93
- 6nv7/6nv7_input_conf_6.sdf +91 -91
- 6nv7/6nv7_input_conf_7.sdf +92 -92
- 6nv7/6nv7_input_conf_8.sdf +93 -93
- 6nv7/6nv7_input_conf_9.sdf +91 -91
- 6nv9/6nv9_input_conf_0.sdf +98 -98
- 6nv9/6nv9_input_conf_1.sdf +99 -99
- 6nv9/6nv9_input_conf_2.sdf +97 -97
- 6nv9/6nv9_input_conf_3.sdf +99 -99
- 6nv9/6nv9_input_conf_4.sdf +98 -98
- 6nv9/6nv9_input_conf_5.sdf +99 -99
- 6nv9/6nv9_input_conf_6.sdf +99 -99
- 6nv9/6nv9_input_conf_7.sdf +97 -97
- 6nv9/6nv9_input_conf_8.sdf +98 -98
- 6nv9/6nv9_input_conf_9.sdf +99 -99
- 6nw3/6nw3_input_conf_0.sdf +98 -98
- 6nw3/6nw3_input_conf_1.sdf +97 -97
- 6nw3/6nw3_input_conf_2.sdf +98 -98
- 6nw3/6nw3_input_conf_3.sdf +97 -97
- 6nw3/6nw3_input_conf_4.sdf +97 -97
- 6nw3/6nw3_input_conf_5.sdf +97 -97
- 6nw3/6nw3_input_conf_6.sdf +96 -96
- 6nw3/6nw3_input_conf_7.sdf +97 -97
- 6nw3/6nw3_input_conf_8.sdf +96 -96
- 6nw3/6nw3_input_conf_9.sdf +97 -97
6nsv/6nsv_input_conf_0.sdf
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| 79 |
-
-
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| 80 |
-
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| 81 |
-
-3.
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| 82 |
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| 84 |
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|
| 85 |
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|
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0.
|
| 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 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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| 165 |
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6nsv/6nsv_input_conf_2.sdf
CHANGED
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@@ -2,106 +2,106 @@
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| 2 |
RDKit 3D
|
| 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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0.
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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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-
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| 22 |
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| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-4.
|
| 28 |
-
-4.
|
| 29 |
-
-
|
| 30 |
-
|
| 31 |
-
1.
|
| 32 |
-
2.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
-1.
|
| 41 |
-
|
| 42 |
-
-2.
|
| 43 |
-
-3.
|
| 44 |
-
3.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
5.
|
| 49 |
-
5.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
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|
| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 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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|
| 70 |
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| 71 |
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|
| 72 |
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| 75 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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-4.
|
| 83 |
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-5.
|
| 84 |
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| 85 |
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1.
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| 86 |
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|
| 87 |
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0.
|
| 88 |
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-0.
|
| 89 |
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-
|
| 90 |
-
-0.
|
| 91 |
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|
| 92 |
-
-2.
|
| 93 |
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-
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
6.
|
| 97 |
-
|
| 98 |
-
|
| 99 |
-
3.
|
| 100 |
-
|
| 101 |
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|
| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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| 33 |
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| 36 |
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| 37 |
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CHANGED
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| 4 |
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|
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|
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2.
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2.
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-
1.
|
| 34 |
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|
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-
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2.
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2.
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2.
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3.
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| 74 |
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0.
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|
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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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2.
|
| 92 |
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|
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|
| 94 |
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|
| 95 |
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|
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CHANGED
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|
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|
| 18 |
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| 21 |
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| 22 |
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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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|
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| 49 |
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|
| 50 |
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| 53 |
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2.4661 -1.
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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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|
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|
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4.
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6.
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CHANGED
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CHANGED
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| 35 |
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| 36 |
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| 37 |
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| 39 |
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| 40 |
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| 42 |
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| 43 |
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CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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-3.
|
| 11 |
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-4.
|
| 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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0.
|
| 19 |
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|
| 20 |
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|
| 21 |
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1.
|
| 22 |
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2.
|
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2.
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-
|
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-
4.
|
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-
5.
|
| 29 |
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|
| 30 |
-
|
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-
|
| 32 |
-
-
|
| 33 |
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-
|
| 34 |
-
-6.
|
| 35 |
-
-5.
|
| 36 |
-
-
|
| 37 |
-
-3.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-5.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
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|
| 46 |
-
-2.
|
| 47 |
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0.
|
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| 49 |
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-2.
|
| 50 |
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|
| 51 |
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-
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-
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0.
|
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|
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3.
|
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2.
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3.
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|
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| 38 |
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| 42 |
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CHANGED
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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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| 22 |
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| 23 |
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| 24 |
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| 31 |
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| 32 |
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| 34 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 48 |
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| 49 |
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CHANGED
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| 37 |
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| 38 |
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| 51 |
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6nv7/6nv7_input_conf_1.sdf
CHANGED
|
@@ -2,97 +2,97 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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|
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-
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|
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0.
|
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|
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-
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|
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-
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-
-
|
| 46 |
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-2.
|
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| 51 |
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-
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-3.
|
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-4.
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-
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| 58 |
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1.
|
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-
2.
|
| 62 |
-
2.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
6.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-3.
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
1.
|
| 83 |
-
-1.
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-4.
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
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-
|
| 95 |
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-
|
| 96 |
1 2 1 0
|
| 97 |
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|
| 98 |
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|
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|
|
| 156 |
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| 157 |
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| 158 |
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| 159 |
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RDKit 3D
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| 3 |
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6nv7/6nv7_input_conf_2.sdf
CHANGED
|
@@ -2,97 +2,97 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
91 93 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
-
|
| 7 |
-
-2.
|
| 8 |
-
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|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-0.
|
| 12 |
-
1.
|
| 13 |
-
|
| 14 |
-
-0.
|
| 15 |
-
0.
|
| 16 |
-
1.
|
| 17 |
-
|
| 18 |
-
2.
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
4.
|
| 28 |
-
5.
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-2.
|
| 32 |
-
|
| 33 |
-
1.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-4.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-5.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
-1.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-2.
|
| 56 |
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|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
-
|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
-
|
| 73 |
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|
| 74 |
-
3.
|
| 75 |
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|
| 76 |
-
5.
|
| 77 |
-
-4.
|
| 78 |
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-4.
|
| 79 |
-
-2.
|
| 80 |
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-
|
| 81 |
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|
| 82 |
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|
| 83 |
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-
|
| 84 |
-
-5.
|
| 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 |
-
-
|
| 93 |
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|
| 94 |
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|
| 95 |
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-
|
| 96 |
1 2 1 0
|
| 97 |
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| 98 |
1 23 1 0
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|
@@ -155,7 +155,7 @@
|
|
| 155 |
14 58 1 0
|
| 156 |
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| 157 |
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| 158 |
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16 61 1
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| 159 |
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| 160 |
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| 161 |
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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6nv7/6nv7_input_conf_4.sdf
CHANGED
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@@ -2,97 +2,97 @@
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
91 93 0 0 0 0 0 0 0 0999 V2000
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|
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6nv7/6nv7_input_conf_5.sdf
CHANGED
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RDKit 3D
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CHANGED
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| 22 |
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| 23 |
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| 25 |
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| 29 |
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| 30 |
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|
| 32 |
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6nv7/6nv7_input_conf_9.sdf
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6nv9/6nv9_input_conf_0.sdf
CHANGED
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RDKit 3D
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6nv9/6nv9_input_conf_3.sdf
CHANGED
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RDKit 3D
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| 4 |
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2.
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|
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|
| 24 |
-
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|
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|
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-
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| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
4.
|
| 39 |
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4.
|
| 40 |
-
5.
|
| 41 |
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|
| 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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|
| 51 |
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| 52 |
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|
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| 61 |
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| 93 |
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| 94 |
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| 36 |
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| 40 |
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| 43 |
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| 35 |
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| 36 |
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|
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| 84 |
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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 |
-
|
| 94 |
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|
| 95 |
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| 96 |
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|
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| 98 |
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| 99 |
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| 164 |
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CHANGED
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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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|
| 23 |
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| 24 |
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| 25 |
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| 29 |
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| 30 |
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| 34 |
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|
| 35 |
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| 36 |
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0.
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| 37 |
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| 40 |
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| 43 |
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| 44 |
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| 45 |
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CHANGED
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| 4 |
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| 7 |
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| 8 |
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| 11 |
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|
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|
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|
| 18 |
-
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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| 28 |
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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 |
-
0.
|
| 37 |
-
1.
|
| 38 |
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|
| 39 |
-
|
| 40 |
-
|
| 41 |
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|
| 42 |
-
5.
|
| 43 |
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|
| 44 |
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|
| 45 |
-
|
| 46 |
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|
| 47 |
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|
| 48 |
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|
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2.
|
| 50 |
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|
| 51 |
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|
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|
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| 55 |
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4.
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| 56 |
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|
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|
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|
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| 66 |
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|
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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|
| 83 |
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-5.
|
| 84 |
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-3.
|
| 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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| 98 |
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| 99 |
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| 102 |
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| 103 |
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CHANGED
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RDKit 3D
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| 4 |
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| 10 |
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| 11 |
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| 14 |
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| 15 |
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|
| 16 |
-
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|
| 17 |
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|
| 18 |
-
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|
| 19 |
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0.
|
| 20 |
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0.
|
| 21 |
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1.
|
| 22 |
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|
| 23 |
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3.
|
| 24 |
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3.
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| 25 |
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|
| 26 |
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4.
|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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4.
|
| 31 |
-
|
| 32 |
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|
| 33 |
-
|
| 34 |
-
7.
|
| 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 |
-
-
|
| 41 |
-
-
|
| 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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|
| 53 |
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| 54 |
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|
| 55 |
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| 74 |
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| 75 |
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| 92 |
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| 93 |
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CHANGED
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0.
|
| 21 |
-
1.
|
| 22 |
-
2.
|
| 23 |
-
3.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
7.
|
| 27 |
-
8.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
3.
|
| 32 |
-
3.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-0.
|
| 36 |
-
-
|
| 37 |
-
-5.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-2.
|
| 49 |
-
-
|
| 50 |
-
|
| 51 |
-
-2.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-4.
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
|
| 61 |
-
1.
|
| 62 |
-
0.
|
| 63 |
-
1.
|
| 64 |
-
1.
|
| 65 |
-
2.
|
| 66 |
-
|
| 67 |
-
3.
|
| 68 |
-
|
| 69 |
-
7.
|
| 70 |
-
7.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
2.
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
5.
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
|
| 87 |
-
-1.
|
| 88 |
-
-
|
| 89 |
-
-6.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-5.
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
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-
|
| 98 |
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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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6nw3/6nw3_input_conf_3.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 |
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|
| 11 |
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-0.
|
| 12 |
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-
|
| 13 |
-
-2.
|
| 14 |
-
-
|
| 15 |
-
-4.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-3.
|
| 19 |
-
0.
|
| 20 |
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0.
|
| 21 |
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|
| 22 |
-
|
| 23 |
-
3.
|
| 24 |
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|
| 25 |
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5.
|
| 26 |
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|
| 27 |
-
|
| 28 |
-
7.
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
3.
|
| 33 |
-
3.
|
| 34 |
-
4.
|
| 35 |
-
|
| 36 |
-
-1.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-5.
|
| 41 |
-
-4.
|
| 42 |
-
-4.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
-2.
|
| 52 |
-
-5.
|
| 53 |
-
-4.
|
| 54 |
-
-
|
| 55 |
-
-
|
| 56 |
-
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|
| 57 |
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-
|
| 58 |
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-3.
|
| 59 |
-
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|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
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|
| 64 |
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| 65 |
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| 66 |
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1.
|
| 67 |
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|
| 68 |
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| 69 |
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| 70 |
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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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8.
|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
-
2.
|
| 81 |
-
3.
|
| 82 |
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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 |
-
-
|
| 90 |
-
-
|
| 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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| 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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CHANGED
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RDKit 3D
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| 36 |
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| 37 |
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| 38 |
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-4.
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| 40 |
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| 44 |
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