Add batch 17
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- 6n4e/6n4e_input_conf_0.sdf +51 -51
- 6n4e/6n4e_input_conf_1.sdf +52 -52
- 6n4e/6n4e_input_conf_2.sdf +53 -53
- 6n4e/6n4e_input_conf_3.sdf +52 -52
- 6n4e/6n4e_input_conf_4.sdf +53 -53
- 6n4e/6n4e_input_conf_5.sdf +51 -51
- 6n4e/6n4e_input_conf_6.sdf +52 -52
- 6n4e/6n4e_input_conf_7.sdf +51 -51
- 6n4e/6n4e_input_conf_8.sdf +53 -53
- 6n4e/6n4e_input_conf_9.sdf +51 -51
- 6n8x/6n8x_input_conf_0.sdf +52 -52
- 6n8x/6n8x_input_conf_1.sdf +52 -52
- 6n8x/6n8x_input_conf_2.sdf +52 -52
- 6n8x/6n8x_input_conf_3.sdf +52 -52
- 6n8x/6n8x_input_conf_4.sdf +52 -52
- 6n8x/6n8x_input_conf_5.sdf +52 -52
- 6n8x/6n8x_input_conf_6.sdf +52 -52
- 6n8x/6n8x_input_conf_7.sdf +52 -52
- 6n8x/6n8x_input_conf_8.sdf +52 -52
- 6n8x/6n8x_input_conf_9.sdf +52 -52
- 6n92/6n92_input_conf_0.sdf +94 -94
- 6n92/6n92_input_conf_1.sdf +94 -94
- 6n92/6n92_input_conf_2.sdf +92 -92
- 6n92/6n92_input_conf_3.sdf +92 -92
- 6n92/6n92_input_conf_4.sdf +92 -92
- 6n92/6n92_input_conf_5.sdf +95 -95
- 6n92/6n92_input_conf_6.sdf +90 -90
- 6n92/6n92_input_conf_7.sdf +96 -96
- 6n92/6n92_input_conf_8.sdf +93 -93
- 6n92/6n92_input_conf_9.sdf +93 -93
- 6n93/6n93_input_conf_0.sdf +81 -81
- 6n93/6n93_input_conf_1.sdf +81 -81
- 6n93/6n93_input_conf_2.sdf +82 -82
- 6n93/6n93_input_conf_3.sdf +82 -82
- 6n93/6n93_input_conf_4.sdf +85 -85
- 6n93/6n93_input_conf_5.sdf +81 -81
- 6n93/6n93_input_conf_6.sdf +82 -82
- 6n93/6n93_input_conf_7.sdf +84 -84
- 6n93/6n93_input_conf_8.sdf +81 -81
- 6n93/6n93_input_conf_9.sdf +83 -83
- 6n94/6n94_input_conf_0.sdf +93 -93
- 6n94/6n94_input_conf_1.sdf +94 -94
- 6n94/6n94_input_conf_2.sdf +93 -93
- 6n94/6n94_input_conf_3.sdf +92 -92
- 6n94/6n94_input_conf_4.sdf +95 -95
- 6n94/6n94_input_conf_5.sdf +93 -93
- 6n94/6n94_input_conf_6.sdf +93 -93
- 6n94/6n94_input_conf_7.sdf +99 -99
- 6n94/6n94_input_conf_8.sdf +95 -95
- 6n94/6n94_input_conf_9.sdf +93 -93
6n4e/6n4e_input_conf_0.sdf
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6n4e/6n4e_input_conf_1.sdf
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6n4e/6n4e_input_conf_2.sdf
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| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-1.
|
| 55 |
-
|
| 56 |
18 1 1 0
|
| 57 |
18 2 1 0
|
| 58 |
6 3 1 0
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|
@@ -88,7 +88,7 @@
|
|
| 88 |
2 31 1 0
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| 89 |
2 32 1 0
|
| 90 |
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| 91 |
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3 34 1
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| 92 |
4 35 1 0
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| 93 |
4 36 1 0
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| 94 |
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|
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|
| 104 |
19 47 1 0
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| 105 |
20 48 1 0
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| 106 |
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| 107 |
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| 108 |
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| 110 |
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| 2 |
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| 3 |
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| 4 |
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| 56 |
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| 57 |
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| 58 |
6 3 1 0
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| 88 |
2 31 1 0
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| 89 |
2 32 1 0
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| 90 |
2 33 1 0
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| 91 |
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3 34 1 1
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| 92 |
4 35 1 0
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| 93 |
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| 94 |
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| 104 |
19 47 1 0
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| 105 |
20 48 1 0
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| 106 |
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| 107 |
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21 50 1 1
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| 108 |
22 51 1 0
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M END
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| 110 |
> <_TriposChargeType> (1)
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6n4e/6n4e_input_conf_3.sdf
CHANGED
|
@@ -2,57 +2,57 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
51 53 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
-
-6.
|
| 7 |
-
-4.
|
| 8 |
-
-2.
|
| 9 |
-
-2.
|
| 10 |
-
-3.
|
| 11 |
-
0.
|
| 12 |
-
2.
|
| 13 |
-
2.
|
| 14 |
-
4.
|
| 15 |
-
5.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
6.
|
| 19 |
-
5.
|
| 20 |
-
4.
|
| 21 |
-
3.
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
-1.
|
| 26 |
-
-0.
|
| 27 |
-
0.
|
| 28 |
-
3.
|
| 29 |
-
8.
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-6.
|
| 35 |
-
-7.
|
| 36 |
-
-5.
|
| 37 |
-
-6.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-1.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
1.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
7.
|
| 49 |
-
5.
|
| 50 |
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-1.
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| 55 |
-
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| 56 |
18 1 1 0
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| 57 |
18 2 1 0
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| 58 |
6 3 1 0
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| 57 |
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| 58 |
6 3 1 0
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| 88 |
2 31 1 0
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| 89 |
2 32 1 0
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| 90 |
2 33 1 0
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| 92 |
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6n4e/6n4e_input_conf_4.sdf
CHANGED
|
@@ -2,57 +2,57 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
51 53 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
-6.
|
| 6 |
-
-6.
|
| 7 |
-
-4.
|
| 8 |
-
-2.
|
| 9 |
-
-2.
|
| 10 |
-
-3.
|
| 11 |
-
0.
|
| 12 |
-
2.
|
| 13 |
-
|
| 14 |
-
4.
|
| 15 |
-
6.
|
| 16 |
-
6.
|
| 17 |
-
9.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
4.
|
| 21 |
-
2.
|
| 22 |
-
-5.
|
| 23 |
-
-6.
|
| 24 |
-
-3.
|
| 25 |
-
-1.
|
| 26 |
-
-0.
|
| 27 |
-
0.
|
| 28 |
-
4.
|
| 29 |
-
8.
|
| 30 |
-
10.
|
| 31 |
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-6.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-1.
|
| 40 |
-
-2.
|
| 41 |
-
-1.
|
| 42 |
-
-1.
|
| 43 |
-
-3.
|
| 44 |
-
-3.
|
| 45 |
-
2.
|
| 46 |
-
6.
|
| 47 |
-
8.
|
| 48 |
-
6.
|
| 49 |
-
|
| 50 |
-
1.
|
| 51 |
-
-
|
| 52 |
-
-4.
|
| 53 |
-
-4.
|
| 54 |
-
-1.
|
| 55 |
-
0.
|
| 56 |
18 1 1 0
|
| 57 |
18 2 1 0
|
| 58 |
6 3 1 0
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|
@@ -88,7 +88,7 @@
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| 88 |
2 31 1 0
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| 89 |
2 32 1 0
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| 90 |
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| 91 |
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3 34 1
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4 35 1 0
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4 36 1 0
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| 94 |
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| 104 |
19 47 1 0
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| 105 |
20 48 1 0
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| 106 |
20 49 1 0
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| 107 |
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21 50 1
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| 108 |
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M END
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| 110 |
> <_TriposChargeType> (1)
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 4 |
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| 7 |
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| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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| 13 |
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| 14 |
-
4.
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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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-
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| 25 |
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| 26 |
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| 27 |
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0.
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 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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-3.
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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> <_TriposChargeType> (1)
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6n4e/6n4e_input_conf_7.sdf
CHANGED
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@@ -2,57 +2,57 @@
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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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-4.
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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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0.
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| 12 |
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2.
|
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-
2.
|
| 14 |
-
4.
|
| 15 |
-
5.
|
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-
7.
|
| 17 |
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8.
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6.
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5.
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4.
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-
3.
|
| 22 |
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-5.
|
| 23 |
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-5.
|
| 24 |
-
-3.
|
| 25 |
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|
| 26 |
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|
| 27 |
-
0.
|
| 28 |
-
3.
|
| 29 |
-
8.
|
| 30 |
-
8.
|
| 31 |
-
|
| 32 |
-
-6.
|
| 33 |
-
-6.
|
| 34 |
-
-7.
|
| 35 |
-
-5.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-3.
|
| 39 |
-
-2.
|
| 40 |
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-1.
|
| 41 |
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-1.
|
| 42 |
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-3.
|
| 43 |
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-
|
| 44 |
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-
|
| 45 |
-
1.
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| 46 |
-
|
| 47 |
-
|
| 48 |
-
7.
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| 49 |
-
5.
|
| 50 |
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|
| 51 |
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-
|
| 52 |
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-4.
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| 53 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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6.
|
| 17 |
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8.
|
| 18 |
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5.
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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 |
-
-5.
|
| 33 |
-
-6.
|
| 34 |
-
-
|
| 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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-
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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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| 49 |
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| 50 |
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| 51 |
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CHANGED
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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 |
-
1.
|
| 14 |
-
4.
|
| 15 |
-
|
| 16 |
-
6.
|
| 17 |
-
|
| 18 |
-
6.
|
| 19 |
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|
| 20 |
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4.
|
| 21 |
-
|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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|
| 32 |
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| 33 |
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| 34 |
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| 35 |
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|
| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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| 50 |
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| 57 |
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6n8x/6n8x_input_conf_0.sdf
CHANGED
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| 3 |
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| 4 |
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| 8 |
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| 9 |
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|
| 10 |
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|
| 11 |
-
|
| 12 |
-
|
| 13 |
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|
| 14 |
-
1.
|
| 15 |
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|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
1.
|
| 19 |
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|
| 20 |
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-
|
| 21 |
-
-1.
|
| 22 |
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-
|
| 23 |
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|
| 24 |
-
-3.
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
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-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
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-
|
| 32 |
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|
| 33 |
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|
| 34 |
-
|
| 35 |
-
|
| 36 |
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|
| 37 |
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|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
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|
| 42 |
-
3.
|
| 43 |
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|
| 44 |
-
|
| 45 |
-
|
| 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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| 53 |
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| 54 |
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6n8x/6n8x_input_conf_1.sdf
CHANGED
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@@ -2,58 +2,58 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
52 54 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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| 7 |
-
3.
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| 8 |
-
1.
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
2.
|
| 16 |
-
4.
|
| 17 |
-
|
| 18 |
-
1.
|
| 19 |
-
|
| 20 |
-
-1.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
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-
|
| 26 |
-
-3.
|
| 27 |
-
-4.
|
| 28 |
-
-
|
| 29 |
-
-2.
|
| 30 |
-
-3.
|
| 31 |
-
-2.
|
| 32 |
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|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
3.
|
| 37 |
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|
| 38 |
-
|
| 39 |
-
1.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
2.
|
| 43 |
-
3.
|
| 44 |
-
|
| 45 |
-
0.
|
| 46 |
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-
|
| 47 |
-
-1.
|
| 48 |
-
-3.
|
| 49 |
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-
|
| 50 |
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-
|
| 51 |
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-4.
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| 52 |
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-
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| 53 |
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| 54 |
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-
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| 55 |
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| 56 |
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6n8x/6n8x_input_conf_2.sdf
CHANGED
|
@@ -2,58 +2,58 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
52 54 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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| 8 |
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| 9 |
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|
| 10 |
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4.
|
| 11 |
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0.
|
| 12 |
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|
| 13 |
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1.
|
| 14 |
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|
| 15 |
-
|
| 16 |
-
|
| 17 |
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|
| 18 |
-
1.
|
| 19 |
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|
| 20 |
-
-
|
| 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 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-2.
|
| 30 |
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-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
0.
|
| 34 |
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|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
0.
|
| 39 |
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|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
3.
|
| 44 |
-
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-2.
|
| 50 |
-
-4.
|
| 51 |
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|
| 52 |
-
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|
| 53 |
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| 54 |
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| 55 |
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| 58 |
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| 15 |
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| 28 |
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|
| 30 |
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| 31 |
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3.
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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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6n8x/6n8x_input_conf_4.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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| 9 |
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4.
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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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4.
|
| 17 |
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| 18 |
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1.
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| 19 |
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0.
|
| 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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-4.
|
| 28 |
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|
| 29 |
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-2.
|
| 30 |
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|
| 31 |
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| 32 |
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| 33 |
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|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
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2.
|
| 38 |
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|
| 39 |
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|
| 40 |
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1.
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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0.
|
| 45 |
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|
| 46 |
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|
| 47 |
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-
|
| 48 |
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-2.
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| 49 |
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-
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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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6n8x/6n8x_input_conf_5.sdf
CHANGED
|
@@ -2,58 +2,58 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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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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|
| 10 |
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4.
|
| 11 |
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|
| 12 |
-
|
| 13 |
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|
| 14 |
-
1.
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
1.
|
| 19 |
-
-0.
|
| 20 |
-
-1.
|
| 21 |
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|
| 22 |
-
-2.
|
| 23 |
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-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-2.
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
2.
|
| 40 |
-
0.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
-0.
|
| 45 |
-
-0.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-3.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
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|
| 55 |
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| 56 |
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-
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| 57 |
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|
| 58 |
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| 59 |
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| 2 |
RDKit 3D
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| 3 |
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CHANGED
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| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
2.
|
| 16 |
-
4.
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-
|
| 24 |
-
-3.
|
| 25 |
-
-3.
|
| 26 |
-
-3.
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
1.
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
|
| 43 |
-
4.
|
| 44 |
-
0.
|
| 45 |
-
0.
|
| 46 |
-
-
|
| 47 |
-
-1.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-3.
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-2.
|
| 55 |
-
-
|
| 56 |
-
-2.
|
| 57 |
1 2 1 0
|
| 58 |
1 6 2 0
|
| 59 |
11 1 1 0
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|
|
|
| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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6n8x/6n8x_input_conf_9.sdf
CHANGED
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@@ -2,58 +2,58 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
52 54 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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2.
|
| 6 |
-
2.
|
| 7 |
-
3.
|
| 8 |
-
1.
|
| 9 |
-
4.
|
| 10 |
-
3.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
2.
|
| 15 |
-
2.
|
| 16 |
-
4.
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
0.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-1.
|
| 23 |
-
-2.
|
| 24 |
-
-3.
|
| 25 |
-
-3.
|
| 26 |
-
-3.
|
| 27 |
-
-4.
|
| 28 |
-
-
|
| 29 |
-
-2.
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
1.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
3.
|
| 43 |
-
2.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-3.
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-
|
| 55 |
-
-3.
|
| 56 |
-
-
|
| 57 |
1 2 1 0
|
| 58 |
1 6 2 0
|
| 59 |
11 1 1 0
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|
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 58 |
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6n92/6n92_input_conf_0.sdf
CHANGED
|
@@ -2,96 +2,96 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
90 92 0 0 0 0 0 0 0 0999 V2000
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| 5 |
-
|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
-10.
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
-8.
|
| 16 |
-
-
|
| 17 |
-
-8.
|
| 18 |
-
-
|
| 19 |
-
-7.
|
| 20 |
-
-6.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-8.
|
| 27 |
-
-
|
| 28 |
-
-2.
|
| 29 |
-
-
|
| 30 |
-
-2.
|
| 31 |
-
-1.
|
| 32 |
-
-0.
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
1.
|
| 38 |
-
1.
|
| 39 |
-
1.
|
| 40 |
-
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
4.
|
| 46 |
-
5.
|
| 47 |
-
6.
|
| 48 |
-
|
| 49 |
-
7.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
10.
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
12.
|
| 56 |
-
12.
|
| 57 |
-
|
| 58 |
-
12.
|
| 59 |
-
|
| 60 |
-
-
|
| 61 |
-
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
-8.
|
| 65 |
-
-
|
| 66 |
-
-
|
| 67 |
-
-
|
| 68 |
-
-6.
|
| 69 |
-
-
|
| 70 |
-
-4.
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
1.
|
| 75 |
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|
| 76 |
-
-0.
|
| 77 |
-
1.
|
| 78 |
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|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
3.
|
| 84 |
-
4.
|
| 85 |
-
|
| 86 |
-
|
| 87 |
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
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|
| 93 |
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|
| 94 |
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|
| 95 |
1 2 2 0
|
| 96 |
1 6 1 0
|
| 97 |
2 3 1 0
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|
@@ -118,11 +118,11 @@
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|
| 118 |
21 20 1 0
|
| 119 |
21 22 2 0
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| 120 |
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| 121 |
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24 25 1
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| 122 |
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| 123 |
24 27 1 0
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| 124 |
27 28 1 0
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| 125 |
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28 29 1
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| 126 |
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| 127 |
28 31 1 0
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| 128 |
31 32 1 0
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|
@@ -156,7 +156,7 @@
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|
| 156 |
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|
| 157 |
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| 158 |
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| 159 |
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14 63 1
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| 160 |
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| 161 |
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| 162 |
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@@ -180,7 +180,7 @@
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|
| 180 |
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| 181 |
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| 182 |
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| 183 |
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51 87 1
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| 185 |
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| 186 |
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| 2 |
RDKit 3D
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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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| 29 |
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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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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 40 |
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CHANGED
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@@ -2,96 +2,96 @@
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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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-
-
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| 11 |
-
-11.
|
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| 13 |
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-8.
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-
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-
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-
-
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-7.
|
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|
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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 |
-
-
|
| 33 |
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-1.
|
| 34 |
-
-
|
| 35 |
-
|
| 36 |
-
0.
|
| 37 |
-
1.
|
| 38 |
-
1.
|
| 39 |
-
2.
|
| 40 |
-
2.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
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|
| 44 |
-
4.
|
| 45 |
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|
| 46 |
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6.
|
| 47 |
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| 48 |
-
8.
|
| 49 |
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|
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| 52 |
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| 53 |
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10.
|
| 54 |
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| 55 |
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| 56 |
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| 58 |
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-10.
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| 67 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 81 |
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| 86 |
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|
| 11 |
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| 13 |
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| 14 |
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|
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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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|
| 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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2.
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| 39 |
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1.
|
| 40 |
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| 41 |
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|
| 42 |
-
3.
|
| 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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| 52 |
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| 53 |
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| 57 |
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CHANGED
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| 38 |
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| 40 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 49 |
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CHANGED
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0.
|
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3.
|
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9.
|
| 95 |
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| 96 |
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|
| 97 |
2 3 1 0
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|
@@ -118,7 +118,7 @@
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| 118 |
21 20 1 0
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| 119 |
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@@ -156,7 +156,7 @@
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CHANGED
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6n93/6n93_input_conf_2.sdf
CHANGED
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|
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1.
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6n93/6n93_input_conf_3.sdf
CHANGED
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|
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|
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| 13 |
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| 27 |
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| 30 |
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| 31 |
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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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| 49 |
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| 54 |
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| 76 |
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6n93/6n93_input_conf_4.sdf
CHANGED
|
@@ -2,86 +2,86 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
80 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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|
| 6 |
-
|
| 7 |
-
-
|
| 8 |
-
-8.
|
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-
-8.
|
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-
-
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| 11 |
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-
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-7.
|
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-6.
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-7.
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-
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-6.
|
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-
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-5.
|
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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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-
-
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-
-
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| 31 |
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-1.
|
| 32 |
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-0.
|
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-0.
|
| 34 |
-
-
|
| 35 |
-
0.
|
| 36 |
-
|
| 37 |
-
2.
|
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-
2.
|
| 39 |
-
2.
|
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| 42 |
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5.
|
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|
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|
| 48 |
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9.
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|
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1.
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|
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| 84 |
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|
| 85 |
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| 86 |
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| 87 |
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|
@@ -108,11 +108,11 @@
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|
| 108 |
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CHANGED
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RDKit 3D
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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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-7.
|
| 13 |
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|
| 14 |
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|
| 15 |
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-
|
| 16 |
-
-6.
|
| 17 |
-
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|
| 18 |
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-5.
|
| 19 |
-
-
|
| 20 |
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|
| 21 |
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-
|
| 22 |
-
-3.
|
| 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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-1.
|
| 29 |
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-
|
| 30 |
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|
| 31 |
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|
| 32 |
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0.
|
| 33 |
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0.
|
| 34 |
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-0.
|
| 35 |
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1.
|
| 36 |
-
2.
|
| 37 |
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3.
|
| 38 |
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2.
|
| 39 |
-
3.
|
| 40 |
-
4.
|
| 41 |
-
|
| 42 |
-
5.
|
| 43 |
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5.
|
| 44 |
-
6.
|
| 45 |
-
7.
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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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11.
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 72 |
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CHANGED
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| 13 |
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| 23 |
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|
| 31 |
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| 34 |
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| 37 |
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| 38 |
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| 41 |
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6n93/6n93_input_conf_9.sdf
CHANGED
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@@ -2,86 +2,86 @@
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|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 5 |
-
-10.
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-10.
|
| 7 |
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-9.
|
| 8 |
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-8.
|
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-
-
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-
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2.
|
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|
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0.
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9.
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|
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| 87 |
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CHANGED
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| 41 |
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6n94/6n94_input_conf_3.sdf
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| 29 |
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6n94/6n94_input_conf_5.sdf
CHANGED
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 87 |
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-6.4999 2.5152 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 88 |
+
-6.8307 0.5569 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 89 |
+
-5.8884 -0.4665 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 90 |
+
-8.1950 -1.3793 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 91 |
+
-9.4771 -2.8119 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 92 |
+
-9.5871 -1.5142 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 93 |
+
-11.7511 -1.8091 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 94 |
+
-11.0639 -0.2022 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 95 |
+
-10.7858 -2.6036 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 96 |
1 2 2 0
|
| 97 |
1 6 1 0
|
| 98 |
2 3 1 0
|
|
|
|
| 119 |
21 20 1 0
|
| 120 |
21 22 2 0
|
| 121 |
21 23 2 0
|
| 122 |
+
24 25 1 6
|
| 123 |
24 26 2 0
|
| 124 |
24 27 1 0
|
| 125 |
27 28 1 0
|
|
|
|
| 182 |
47 85 1 0
|
| 183 |
47 86 1 0
|
| 184 |
48 87 1 0
|
| 185 |
+
51 88 1 1
|
| 186 |
52 89 1 0
|
| 187 |
52 90 1 0
|
| 188 |
52 91 1 0
|