Add batch 18
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- 6np2/6np2_input_conf_0.sdf +73 -73
- 6np2/6np2_input_conf_1.sdf +75 -75
- 6np2/6np2_input_conf_2.sdf +73 -73
- 6np2/6np2_input_conf_3.sdf +74 -74
- 6np2/6np2_input_conf_4.sdf +75 -75
- 6np2/6np2_input_conf_5.sdf +73 -73
- 6np2/6np2_input_conf_6.sdf +74 -74
- 6np2/6np2_input_conf_7.sdf +75 -75
- 6np2/6np2_input_conf_8.sdf +75 -75
- 6np2/6np2_input_conf_9.sdf +75 -75
- 6np3/6np3_input_conf_0.sdf +79 -79
- 6np3/6np3_input_conf_1.sdf +75 -75
- 6np3/6np3_input_conf_2.sdf +80 -80
- 6np3/6np3_input_conf_3.sdf +76 -76
- 6np3/6np3_input_conf_4.sdf +75 -75
- 6np3/6np3_input_conf_5.sdf +76 -76
- 6np3/6np3_input_conf_6.sdf +79 -79
- 6np3/6np3_input_conf_7.sdf +76 -76
- 6np3/6np3_input_conf_8.sdf +80 -80
- 6np3/6np3_input_conf_9.sdf +78 -78
- 6np4/6np4_input_conf_0.sdf +75 -75
- 6np4/6np4_input_conf_1.sdf +80 -80
- 6np4/6np4_input_conf_2.sdf +79 -79
- 6np4/6np4_input_conf_3.sdf +82 -82
- 6np4/6np4_input_conf_4.sdf +75 -75
- 6np4/6np4_input_conf_5.sdf +77 -77
- 6np4/6np4_input_conf_6.sdf +74 -74
- 6np4/6np4_input_conf_7.sdf +78 -78
- 6np4/6np4_input_conf_8.sdf +75 -75
- 6np4/6np4_input_conf_9.sdf +78 -78
- 6np5/6np5_input_conf_0.sdf +77 -77
- 6np5/6np5_input_conf_1.sdf +78 -78
- 6np5/6np5_input_conf_2.sdf +75 -75
- 6np5/6np5_input_conf_3.sdf +76 -76
- 6np5/6np5_input_conf_4.sdf +75 -75
- 6np5/6np5_input_conf_5.sdf +75 -75
- 6np5/6np5_input_conf_6.sdf +78 -78
- 6np5/6np5_input_conf_7.sdf +79 -79
- 6np5/6np5_input_conf_8.sdf +75 -75
- 6np5/6np5_input_conf_9.sdf +76 -76
- 6npi/6npi_input_conf_0.sdf +22 -22
- 6npi/6npi_input_conf_1.sdf +22 -22
- 6npi/6npi_input_conf_2.sdf +22 -22
- 6npi/6npi_input_conf_3.sdf +22 -22
- 6npi/6npi_input_conf_4.sdf +22 -22
- 6npi/6npi_input_conf_5.sdf +22 -22
- 6npi/6npi_input_conf_6.sdf +22 -22
- 6npi/6npi_input_conf_7.sdf +22 -22
- 6npi/6npi_input_conf_8.sdf +22 -22
- 6npi/6npi_input_conf_9.sdf +22 -22
6np2/6np2_input_conf_0.sdf
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6np2/6np2_input_conf_1.sdf
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| 17 |
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| 22 |
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6np2/6np2_input_conf_3.sdf
CHANGED
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| 2 |
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| 4 |
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|
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CHANGED
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CHANGED
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6np2/6np2_input_conf_9.sdf
CHANGED
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| 2 |
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| 4 |
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0.
|
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-4.
|
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2.
|
| 46 |
-
-
|
| 47 |
-
6.
|
| 48 |
-
2.
|
| 49 |
-
0.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
|
| 53 |
-
6.
|
| 54 |
-
-1.
|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-7.
|
| 59 |
-
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|
| 60 |
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|
| 61 |
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|
| 62 |
-
-
|
| 63 |
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|
| 64 |
-
|
| 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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-5.
|
| 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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| 76 |
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| 77 |
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| 78 |
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| 79 |
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6np3/6np3_input_conf_0.sdf
CHANGED
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| 2 |
RDKit 3D
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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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-5.
|
| 11 |
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|
| 12 |
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-4.
|
| 13 |
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-
|
| 14 |
-
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
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-
|
| 20 |
-
-1.
|
| 21 |
-
-0.
|
| 22 |
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0.
|
| 23 |
-
0.
|
| 24 |
-
|
| 25 |
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|
| 26 |
-
4.
|
| 27 |
-
|
| 28 |
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|
| 29 |
-
6.
|
| 30 |
-
|
| 31 |
-
5.
|
| 32 |
-
3.
|
| 33 |
-
2.
|
| 34 |
-
|
| 35 |
-
7.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-4.
|
| 42 |
-
-4.
|
| 43 |
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-
|
| 44 |
-
-6.
|
| 45 |
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|
| 46 |
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-
|
| 47 |
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-6.
|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
-
1.
|
| 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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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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6.
|
| 70 |
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6.
|
| 71 |
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5.
|
| 72 |
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|
| 73 |
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3.
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| 74 |
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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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CHANGED
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| 34 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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| 46 |
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|
| 47 |
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|
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6np3/6np3_input_conf_4.sdf
CHANGED
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| 2 |
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| 4 |
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| 7 |
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| 8 |
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|
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-
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|
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|
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|
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2.
|
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5.
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|
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|
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|
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|
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6np3/6np3_input_conf_6.sdf
CHANGED
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| 2 |
RDKit 3D
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CHANGED
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| 25 |
-
2.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
4.
|
| 29 |
-
|
| 30 |
-
4.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
2.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-2.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-1.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-6.
|
| 47 |
-
-
|
| 48 |
-
-8.
|
| 49 |
-
-7.
|
| 50 |
-
-8.
|
| 51 |
-
1.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
-
|
| 56 |
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-
|
| 61 |
-
-
|
| 62 |
-
-0.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
4.
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
6.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
7.
|
| 78 |
-
|
| 79 |
-
|
| 80 |
2 1 1 0
|
| 81 |
1 3 1 0
|
| 82 |
1 8 1 0
|
|
@@ -106,12 +106,12 @@
|
|
| 106 |
24 25 1 0
|
| 107 |
24 26 1 0
|
| 108 |
25 31 1 0
|
| 109 |
-
26 27 1
|
| 110 |
26 28 1 0
|
| 111 |
26 30 1 0
|
| 112 |
28 29 1 0
|
| 113 |
1 32 1 6
|
| 114 |
-
3 33 1
|
| 115 |
4 34 1 0
|
| 116 |
4 35 1 0
|
| 117 |
4 36 1 0
|
|
@@ -136,13 +136,13 @@
|
|
| 136 |
15 55 1 0
|
| 137 |
15 56 1 0
|
| 138 |
16 57 1 6
|
| 139 |
-
17 58 1
|
| 140 |
18 59 1 0
|
| 141 |
19 60 1 6
|
| 142 |
21 61 1 6
|
| 143 |
-
22 62 1
|
| 144 |
23 63 1 0
|
| 145 |
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24 64 1
|
| 146 |
25 65 1 0
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| 147 |
25 66 1 0
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| 148 |
27 67 1 0
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| 2 |
RDKit 3D
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| 111 |
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| 112 |
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6np3/6np3_input_conf_9.sdf
CHANGED
|
@@ -2,81 +2,81 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
75 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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-3.
|
| 6 |
-
-1.
|
| 7 |
-
-
|
| 8 |
-
-
|
| 9 |
-
-3.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-4.
|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
0.
|
| 16 |
-
|
| 17 |
-
-0.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-1.
|
| 21 |
-
-0.
|
| 22 |
-
-
|
| 23 |
-
|
| 24 |
-
1.
|
| 25 |
-
2.
|
| 26 |
-
3.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
4.
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
5.
|
| 35 |
-
|
| 36 |
-
-3.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-3.
|
| 41 |
-
-4.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-6.
|
| 47 |
-
-6.
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
1.
|
| 52 |
-
|
| 53 |
-
0.
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
-0.
|
| 57 |
-
-0.
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-2.
|
| 61 |
-
-2.
|
| 62 |
-
-0.
|
| 63 |
-
-
|
| 64 |
-
1.
|
| 65 |
-
|
| 66 |
-
4.
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
6.
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
2 1 1 0
|
| 81 |
1 3 1 0
|
| 82 |
1 8 1 0
|
|
@@ -106,7 +106,7 @@
|
|
| 106 |
24 25 1 0
|
| 107 |
24 26 1 0
|
| 108 |
25 31 1 0
|
| 109 |
-
26 27 1
|
| 110 |
26 28 1 0
|
| 111 |
26 30 1 0
|
| 112 |
28 29 1 0
|
|
@@ -140,9 +140,9 @@
|
|
| 140 |
18 59 1 0
|
| 141 |
19 60 1 6
|
| 142 |
21 61 1 6
|
| 143 |
-
22 62 1
|
| 144 |
23 63 1 0
|
| 145 |
-
24 64 1
|
| 146 |
25 65 1 0
|
| 147 |
25 66 1 0
|
| 148 |
27 67 1 0
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|
|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 33 |
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| 41 |
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CHANGED
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|
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3.
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-
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6np4/6np4_input_conf_2.sdf
CHANGED
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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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-6.
|
| 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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| 21 |
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|
| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
-
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|
| 30 |
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|
| 31 |
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| 32 |
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|
| 33 |
-
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|
| 34 |
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|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-2.
|
| 38 |
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|
| 39 |
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-2.
|
| 40 |
-
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|
| 41 |
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|
| 42 |
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|
| 43 |
-
-4.
|
| 44 |
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-
|
| 45 |
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|
| 46 |
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-5.
|
| 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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| 60 |
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| 62 |
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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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| 73 |
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| 74 |
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| 75 |
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| 79 |
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| 80 |
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6np4/6np4_input_conf_3.sdf
CHANGED
|
@@ -2,80 +2,80 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
74 76 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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-2.
|
| 6 |
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-1.
|
| 7 |
-
-2.
|
| 8 |
-
-
|
| 9 |
-
-4.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
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-
-
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-
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-7.
|
| 16 |
-
|
| 17 |
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1.
|
| 18 |
-
|
| 19 |
-
-
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-
-
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| 21 |
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-1.
|
| 22 |
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-0.
|
| 23 |
-
|
| 24 |
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1.
|
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1.
|
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2.
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|
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-
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|
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6.
|
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5.
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6.
|
| 33 |
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3.
|
| 34 |
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2.
|
| 35 |
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3.
|
| 36 |
-
|
| 37 |
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-2.
|
| 38 |
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-2.
|
| 39 |
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-2.
|
| 40 |
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-
|
| 41 |
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-
|
| 42 |
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-4.
|
| 43 |
-
-
|
| 44 |
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-
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| 45 |
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-
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| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
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-
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-
-
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-7.
|
| 51 |
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-
|
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| 53 |
-
|
| 54 |
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2.
|
| 55 |
-
|
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-0.
|
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0.
|
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-
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-
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-2.
|
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|
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-2.
|
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|
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|
| 65 |
-
|
| 66 |
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2.
|
| 67 |
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4.
|
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5.
|
| 70 |
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| 71 |
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7.
|
| 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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| 77 |
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| 78 |
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| 79 |
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| 80 |
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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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-4.
|
| 11 |
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|
| 12 |
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|
| 13 |
-
-4.
|
| 14 |
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-
|
| 15 |
-
-
|
| 16 |
-
1.
|
| 17 |
-
2.
|
| 18 |
-
|
| 19 |
-
-1.
|
| 20 |
-
-2.
|
| 21 |
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-1.
|
| 22 |
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0.
|
| 23 |
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0.
|
| 24 |
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|
| 25 |
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2.
|
| 26 |
-
3.
|
| 27 |
-
4.7735 -0.
|
| 28 |
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5.
|
| 29 |
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5.
|
| 30 |
-
6.
|
| 31 |
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4.
|
| 32 |
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5.
|
| 33 |
-
3.
|
| 34 |
-
2.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-2.
|
| 38 |
-
-1.
|
| 39 |
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|
| 40 |
-
-
|
| 41 |
-
-4.
|
| 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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| 56 |
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| 57 |
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| 58 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 75 |
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| 79 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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| 19 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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| 39 |
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-
|
| 40 |
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|
| 41 |
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|
| 42 |
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| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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| 51 |
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| 70 |
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| 71 |
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CHANGED
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| 2 |
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| 10 |
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-5.
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| 21 |
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4.
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5.
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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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-5.
|
| 45 |
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| 46 |
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|
| 47 |
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6np5/6np5_input_conf_0.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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@@ -114,7 +114,7 @@
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@@ -129,7 +129,7 @@
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RDKit 3D
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6np5/6np5_input_conf_1.sdf
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| 16 |
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| 19 |
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| 21 |
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| 29 |
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| 31 |
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| 32 |
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| 35 |
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|
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| 37 |
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| 39 |
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| 42 |
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6np5/6np5_input_conf_2.sdf
CHANGED
|
@@ -2,81 +2,81 @@
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|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 7 |
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3.
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| 8 |
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| 9 |
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5.
|
| 10 |
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6.
|
| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
-
-3.
|
| 18 |
-
-4.
|
| 19 |
-
-4.
|
| 20 |
-
-
|
| 21 |
-
-3.
|
| 22 |
-
-
|
| 23 |
-
7.
|
| 24 |
-
2.
|
| 25 |
-
-2.
|
| 26 |
-
-6.
|
| 27 |
-
4.
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
2.
|
| 31 |
-
-0.
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
-4.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
1.
|
| 38 |
-
2.
|
| 39 |
-
3.
|
| 40 |
-
|
| 41 |
-
5.
|
| 42 |
-
4.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
|
| 48 |
-
0.
|
| 49 |
-
1.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-5.
|
| 54 |
-
-4.
|
| 55 |
-
-5.
|
| 56 |
-
-3.
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
-2.
|
| 66 |
-
-3.
|
| 67 |
-
-2.
|
| 68 |
-
-6.
|
| 69 |
-
-
|
| 70 |
-
-6.
|
| 71 |
-
|
| 72 |
-
5.
|
| 73 |
-
-
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
1.
|
| 78 |
-
1.
|
| 79 |
-
0.
|
| 80 |
1 2 1 0
|
| 81 |
1 23 1 0
|
| 82 |
26 1 1 0
|
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|
|
| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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6np5/6np5_input_conf_3.sdf
CHANGED
|
@@ -2,81 +2,81 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
75 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
2.
|
| 6 |
-
3.
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
4.
|
| 10 |
-
5.
|
| 11 |
-
-
|
| 12 |
-
-1.
|
| 13 |
-
-0.
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
-3.
|
| 18 |
-
-4.
|
| 19 |
-
-5.
|
| 20 |
-
-
|
| 21 |
-
-3.
|
| 22 |
-
-
|
| 23 |
-
6.
|
| 24 |
-
|
| 25 |
-
-
|
| 26 |
-
-6.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
1.
|
| 31 |
-
-
|
| 32 |
-
-2.
|
| 33 |
-
-2.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-3.
|
| 37 |
-
3.
|
| 38 |
-
2.
|
| 39 |
-
2.
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
5.
|
| 43 |
-
|
| 44 |
-
4.
|
| 45 |
-
|
| 46 |
-
-
|
| 47 |
-
-0.
|
| 48 |
-
1.
|
| 49 |
-
1.
|
| 50 |
-
-0.
|
| 51 |
-
|
| 52 |
-
-3.
|
| 53 |
-
-5.
|
| 54 |
-
-4.
|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
6.
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
-
|
| 66 |
-
-
|
| 67 |
-
-
|
| 68 |
-
-
|
| 69 |
-
-6.
|
| 70 |
-
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
-
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
|
| 78 |
-
4.
|
| 79 |
-
|
| 80 |
1 2 1 0
|
| 81 |
1 23 1 0
|
| 82 |
26 1 1 0
|
|
@@ -123,7 +123,7 @@
|
|
| 123 |
8 42 1 1
|
| 124 |
9 43 1 6
|
| 125 |
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|
| 126 |
-
11 45 1
|
| 127 |
12 46 1 0
|
| 128 |
12 47 1 0
|
| 129 |
13 48 1 1
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|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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|
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6np5/6np5_input_conf_5.sdf
CHANGED
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|
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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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| 9 |
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|
| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
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|
| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
-
-
|
| 34 |
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-
|
| 35 |
-
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 58 |
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| 60 |
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| 69 |
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| 70 |
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| 72 |
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| 73 |
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6np5/6np5_input_conf_7.sdf
CHANGED
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@@ -2,81 +2,81 @@
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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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3.
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| 7 |
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| 8 |
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| 9 |
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4.
|
| 10 |
-
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| 11 |
-
-
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| 12 |
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-1.
|
| 13 |
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-0.
|
| 14 |
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1.
|
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| 17 |
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-3.
|
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-4.
|
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-5.
|
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-
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-
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6.
|
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-6.
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|
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-
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-
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-2.
|
| 34 |
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-
|
| 35 |
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-
|
| 36 |
-
-
|
| 37 |
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|
| 38 |
-
2.
|
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2.
|
| 40 |
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|
| 41 |
-
|
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-
|
| 43 |
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|
| 44 |
-
|
| 45 |
-
-1.
|
| 46 |
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|
| 47 |
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-0.
|
| 48 |
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| 50 |
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-0.
|
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-3.
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| 14 |
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| 31 |
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| 46 |
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6np5/6np5_input_conf_9.sdf
CHANGED
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@@ -2,81 +2,81 @@
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 5 |
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2.
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| 6 |
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| 7 |
-
|
| 8 |
-
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| 9 |
-
5.
|
| 10 |
-
|
| 11 |
-
-1.
|
| 12 |
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-1.
|
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-
-0.
|
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1.
|
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-
|
| 16 |
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| 17 |
-
-3.
|
| 18 |
-
-4.
|
| 19 |
-
-5.
|
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-
|
| 21 |
-
-3.
|
| 22 |
-
-
|
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-
6.
|
| 24 |
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2.
|
| 25 |
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-2.
|
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-6.
|
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-
|
| 28 |
-
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| 29 |
-
|
| 30 |
-
2.
|
| 31 |
-
-0.
|
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|
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-
-
|
| 34 |
-
-
|
| 35 |
-
-5.
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
2.
|
| 40 |
-
4.
|
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-
|
| 42 |
-
5.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
-1.
|
| 46 |
-
-1.
|
| 47 |
-
|
| 48 |
-
1.
|
| 49 |
-
1.
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
-
|
| 53 |
-
-5.
|
| 54 |
-
-5.
|
| 55 |
-
-5.
|
| 56 |
-
-
|
| 57 |
-
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|
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|
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|
| 60 |
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|
| 61 |
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7.
|
| 62 |
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|
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2.
|
| 64 |
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|
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-
|
| 66 |
-
-2.
|
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|
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| 69 |
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|
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| 72 |
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| 73 |
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| 74 |
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| 79 |
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| 80 |
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| 81 |
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6npi/6npi_input_conf_0.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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|
| 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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1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
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1.
|
| 19 |
-
3.
|
| 20 |
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-
|
| 21 |
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|
| 22 |
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-
|
| 23 |
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-
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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RDKit 3D
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6npi/6npi_input_conf_1.sdf
CHANGED
|
@@ -2,28 +2,28 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
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-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
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-1.
|
| 10 |
-
-2.
|
| 11 |
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-
|
| 12 |
-
-0.
|
| 13 |
-
-
|
| 14 |
-
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
-
2.
|
| 19 |
-
4.
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
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|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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6npi/6npi_input_conf_2.sdf
CHANGED
|
@@ -2,28 +2,28 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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3.
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| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-0.
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
3.
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
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|
| 26 |
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|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
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| 29 |
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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3.1059 0.5641 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2183 -0.8747 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4138 -0.4128 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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| 28 |
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| 29 |
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6npi/6npi_input_conf_3.sdf
CHANGED
|
@@ -2,28 +2,28 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-0.
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
4.
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 0
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|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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3.3820 -0.5205 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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1.3115 1.9107 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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3.9453 1.6050 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
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6npi/6npi_input_conf_4.sdf
CHANGED
|
@@ -2,28 +2,28 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
3.
|
| 6 |
-
-2.
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
-0.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
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|
| 28 |
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| 29 |
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|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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6npi/6npi_input_conf_5.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
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-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
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-1.
|
| 10 |
-
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|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
-0.
|
| 14 |
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|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
3.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
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|
| 26 |
-
1.
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| 27 |
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|
| 28 |
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| 29 |
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|
|
|
| 2 |
RDKit 3D
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| 3 |
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| 4 |
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6npi/6npi_input_conf_6.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
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|
| 10 |
-
-2.
|
| 11 |
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-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-4.
|
| 24 |
-
|
| 25 |
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|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 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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| 27 |
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6npi/6npi_input_conf_7.sdf
CHANGED
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@@ -2,28 +2,28 @@
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|
| 2 |
RDKit 3D
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| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
-0.
|
| 14 |
-
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
-
|
| 19 |
-
4.
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-4.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 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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6npi/6npi_input_conf_8.sdf
CHANGED
|
@@ -2,28 +2,28 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-0.
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
3.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
|
| 25 |
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|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 0
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| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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| 27 |
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| 28 |
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| 29 |
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6npi/6npi_input_conf_9.sdf
CHANGED
|
@@ -2,28 +2,28 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
3.
|
| 6 |
-
-
|
| 7 |
-
-
|
| 8 |
-
-0.
|
| 9 |
-
-1.
|
| 10 |
-
-2.
|
| 11 |
-
-
|
| 12 |
-
-0.
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
3.
|
| 18 |
-
1.
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
|
| 22 |
-
-
|
| 23 |
-
-4.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
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| 4 |
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| 24 |
+
-0.0750 3.4412 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.0308 -1.5613 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.3892 -0.6964 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
1 13 1 0
|
| 28 |
14 1 2 0
|
| 29 |
3 2 2 0
|