Add batch 20
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- 6o9b/6o9b_input_conf_0.sdf +129 -129
- 6o9b/6o9b_input_conf_1.sdf +131 -131
- 6o9b/6o9b_input_conf_2.sdf +126 -126
- 6o9b/6o9b_input_conf_3.sdf +131 -131
- 6o9b/6o9b_input_conf_4.sdf +132 -132
- 6o9b/6o9b_input_conf_5.sdf +132 -132
- 6o9b/6o9b_input_conf_6.sdf +132 -132
- 6o9b/6o9b_input_conf_7.sdf +129 -129
- 6o9b/6o9b_input_conf_8.sdf +131 -131
- 6o9b/6o9b_input_conf_9.sdf +129 -129
- 6o9c/6o9c_input_conf_0.sdf +138 -138
- 6o9c/6o9c_input_conf_1.sdf +141 -141
- 6o9c/6o9c_input_conf_2.sdf +139 -139
- 6o9c/6o9c_input_conf_3.sdf +139 -139
- 6o9c/6o9c_input_conf_4.sdf +139 -139
- 6o9c/6o9c_input_conf_5.sdf +140 -140
- 6o9c/6o9c_input_conf_6.sdf +141 -141
- 6o9c/6o9c_input_conf_7.sdf +137 -137
- 6o9c/6o9c_input_conf_8.sdf +139 -139
- 6o9c/6o9c_input_conf_9.sdf +142 -142
- 6od6/6od6_input_conf_0.sdf +47 -47
- 6od6/6od6_input_conf_1.sdf +47 -47
- 6od6/6od6_input_conf_2.sdf +47 -47
- 6od6/6od6_input_conf_3.sdf +47 -47
- 6od6/6od6_input_conf_4.sdf +48 -48
- 6od6/6od6_input_conf_5.sdf +47 -47
- 6od6/6od6_input_conf_6.sdf +47 -47
- 6od6/6od6_input_conf_7.sdf +48 -48
- 6od6/6od6_input_conf_8.sdf +47 -47
- 6od6/6od6_input_conf_9.sdf +48 -48
- 6oi8/6oi8_input_conf_0.sdf +55 -55
- 6oi8/6oi8_input_conf_1.sdf +53 -53
- 6oi8/6oi8_input_conf_2.sdf +52 -52
- 6oi8/6oi8_input_conf_3.sdf +53 -53
- 6oi8/6oi8_input_conf_4.sdf +52 -52
- 6oi8/6oi8_input_conf_5.sdf +52 -52
- 6oi8/6oi8_input_conf_6.sdf +52 -52
- 6oi8/6oi8_input_conf_7.sdf +54 -54
- 6oi8/6oi8_input_conf_8.sdf +54 -54
- 6oi8/6oi8_input_conf_9.sdf +55 -55
- 6oie/6oie_input_conf_0.sdf +263 -263
- 6oie/6oie_input_conf_1.sdf +260 -260
- 6oie/6oie_input_conf_2.sdf +261 -261
- 6oie/6oie_input_conf_3.sdf +261 -261
- 6oie/6oie_input_conf_4.sdf +262 -262
- 6oie/6oie_input_conf_5.sdf +264 -264
- 6oie/6oie_input_conf_6.sdf +262 -262
- 6oie/6oie_input_conf_7.sdf +263 -263
- 6oie/6oie_input_conf_8.sdf +262 -262
- 6oie/6oie_input_conf_9.sdf +261 -261
6o9b/6o9b_input_conf_0.sdf
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6o9b/6o9b_input_conf_3.sdf
CHANGED
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@@ -2,131 +2,131 @@
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| 2 |
RDKit 3D
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| 4 |
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6o9b/6o9b_input_conf_4.sdf
CHANGED
|
@@ -2,131 +2,131 @@
|
|
| 2 |
RDKit 3D
|
| 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 |
-
-
|
| 10 |
-
-10.
|
| 11 |
-
-
|
| 12 |
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|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
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|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
-7.
|
| 20 |
-
-
|
| 21 |
-
-5.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-2.
|
| 26 |
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-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-1.
|
| 32 |
-
-1.
|
| 33 |
-
0.
|
| 34 |
-
0.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
0.
|
| 38 |
-
2.
|
| 39 |
-
|
| 40 |
-
2.
|
| 41 |
-
2.
|
| 42 |
-
2.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
4.
|
| 46 |
-
|
| 47 |
-
6.
|
| 48 |
-
6.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
10.
|
| 57 |
-
10.
|
| 58 |
-
9.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
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6o9b/6o9b_input_conf_5.sdf
CHANGED
|
@@ -2,131 +2,131 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
125125 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
-10.
|
| 7 |
-
-10.
|
| 8 |
-
-
|
| 9 |
-
-12.
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
-
|
| 14 |
-
-8.
|
| 15 |
-
-8.
|
| 16 |
-
-10.
|
| 17 |
-
-10.
|
| 18 |
-
-11.
|
| 19 |
-
-7.
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-5.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
0.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
2.
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
1.
|
| 42 |
-
2.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
4.
|
| 46 |
-
|
| 47 |
-
6.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
10.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
13.
|
| 62 |
-
12.
|
| 63 |
-
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6o9b/6o9b_input_conf_6.sdf
CHANGED
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 5 |
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|
| 9 |
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-
|
| 10 |
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-11.
|
| 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 |
-
-
|
| 18 |
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-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
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-
|
| 23 |
-
-5.
|
| 24 |
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-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
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-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
0.
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
5.
|
| 50 |
-
|
| 51 |
-
6.
|
| 52 |
-
|
| 53 |
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8.
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
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|
| 59 |
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|
| 60 |
-
|
| 61 |
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|
| 62 |
-
|
| 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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| 74 |
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| 75 |
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| 76 |
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-
|
| 77 |
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-
|
| 78 |
-
|
| 79 |
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-
|
| 80 |
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|
| 81 |
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-
|
| 82 |
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-
|
| 83 |
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-5.
|
| 84 |
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-
|
| 85 |
-
-6.
|
| 86 |
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-
|
| 87 |
-
-
|
| 88 |
-
-
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6o9b/6o9b_input_conf_7.sdf
CHANGED
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@@ -2,131 +2,131 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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|
| 5 |
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|
| 6 |
-
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|
| 7 |
-
-11.
|
| 8 |
-
-11.
|
| 9 |
-
-12.
|
| 10 |
-
-11.
|
| 11 |
-
-
|
| 12 |
-
-10.
|
| 13 |
-
-9.
|
| 14 |
-
-8.
|
| 15 |
-
-8.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
-
|
| 20 |
-
-6.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-2.
|
| 29 |
-
-
|
| 30 |
-
-4.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-0.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
6.
|
| 48 |
-
6.
|
| 49 |
-
4.
|
| 50 |
-
|
| 51 |
-
7.
|
| 52 |
-
8.
|
| 53 |
-
9.
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
-
|
| 66 |
-
-
|
| 67 |
-
|
| 68 |
-
-
|
| 69 |
-
-13.
|
| 70 |
-
-
|
| 71 |
-
-
|
| 72 |
-
-
|
| 73 |
-
-
|
| 74 |
-
-10.
|
| 75 |
-
|
| 76 |
-
-
|
| 77 |
-
-8.
|
| 78 |
-
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
-
|
| 82 |
-
-6.
|
| 83 |
-
-7.
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-1.
|
| 89 |
-
-
|
| 90 |
-
-3.
|
| 91 |
-
-4.
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-1.
|
| 96 |
-
-
|
| 97 |
-
|
| 98 |
-
|
| 99 |
-
|
| 100 |
-
3.
|
| 101 |
-
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
|
| 105 |
-
|
| 106 |
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6o9b/6o9b_input_conf_8.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 5 |
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| 11 |
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| 12 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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|
| 20 |
-
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
-
-
|
| 25 |
-
-3.
|
| 26 |
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-
|
| 27 |
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-
|
| 28 |
-
-
|
| 29 |
-
-3.
|
| 30 |
-
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|
| 31 |
-
-1.
|
| 32 |
-
-
|
| 33 |
-
0.
|
| 34 |
-
0.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
2.
|
| 39 |
-
|
| 40 |
-
2.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
4.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
9.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
13.
|
| 62 |
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|
| 63 |
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|
| 64 |
-
|
| 65 |
-
-
|
| 66 |
-
-
|
| 67 |
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-
|
| 68 |
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-
|
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|
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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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|
| 76 |
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|
| 77 |
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-
|
| 78 |
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-
|
| 79 |
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-
|
| 80 |
-
|
| 81 |
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-
|
| 82 |
-
-
|
| 83 |
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-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-4.
|
| 87 |
-
-1.
|
| 88 |
-
-2.
|
| 89 |
-
-3.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-5.
|
| 93 |
-
-1.
|
| 94 |
-
-1.
|
| 95 |
-
-
|
| 96 |
-
-1.
|
| 97 |
-
-
|
| 98 |
-
|
| 99 |
-
2.
|
| 100 |
-
|
| 101 |
-
3.
|
| 102 |
-
3.
|
| 103 |
-
|
| 104 |
-
|
| 105 |
-
|
| 106 |
-
1.
|
| 107 |
-
|
| 108 |
-
1.
|
| 109 |
-
4.
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
|
| 113 |
-
|
| 114 |
-
6.
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
|
| 119 |
-
|
| 120 |
-
|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
13.
|
| 125 |
-
14.
|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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|
| 130 |
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| 131 |
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|
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| 190 |
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| 221 |
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| 222 |
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| 223 |
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| 226 |
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6o9b/6o9b_input_conf_9.sdf
CHANGED
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| 2 |
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| 3 |
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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 |
-
-8.
|
| 16 |
-
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|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-6.
|
| 20 |
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-5.
|
| 21 |
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|
| 22 |
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-
|
| 23 |
-
-6.
|
| 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 |
-
-
|
| 31 |
-
-1.
|
| 32 |
-
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|
| 33 |
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0.
|
| 34 |
-
-0.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
1.
|
| 38 |
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|
| 39 |
-
3.
|
| 40 |
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|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
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4.
|
| 46 |
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5.
|
| 47 |
-
6.
|
| 48 |
-
|
| 49 |
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|
| 50 |
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|
| 51 |
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7.
|
| 52 |
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|
| 53 |
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9.
|
| 54 |
-
10.
|
| 55 |
-
|
| 56 |
-
9.
|
| 57 |
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8.
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
11.
|
| 61 |
-
12.
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| 62 |
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13.
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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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| 71 |
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-
|
| 72 |
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-
|
| 73 |
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-
|
| 74 |
-
-10.
|
| 75 |
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-
|
| 76 |
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-
|
| 77 |
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-
|
| 78 |
-
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
-6.
|
| 82 |
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-5.
|
| 83 |
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|
| 84 |
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-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
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-
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
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-
|
| 91 |
-
-5.
|
| 92 |
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-
|
| 93 |
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-
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
-
|
| 97 |
-
|
| 98 |
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|
| 99 |
-
2.
|
| 100 |
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|
| 101 |
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|
| 102 |
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|
| 103 |
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| 104 |
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|
| 105 |
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| 106 |
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| 107 |
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| 113 |
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| 114 |
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| 115 |
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| 123 |
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| 197 |
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| 198 |
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6o9c/6o9c_input_conf_0.sdf
CHANGED
|
@@ -2,140 +2,140 @@
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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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-
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| 8 |
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-
|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-10.
|
| 13 |
-
-9.
|
| 14 |
-
-8.
|
| 15 |
-
-9.
|
| 16 |
-
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
-7.
|
| 20 |
-
-6.
|
| 21 |
-
-5.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-4.
|
| 25 |
-
-3.
|
| 26 |
-
-2.
|
| 27 |
-
-2.
|
| 28 |
-
-2.
|
| 29 |
-
-3.
|
| 30 |
-
-
|
| 31 |
-
-1.
|
| 32 |
-
-0.
|
| 33 |
-
0.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
0.
|
| 37 |
-
|
| 38 |
-
-0.
|
| 39 |
-
-0.
|
| 40 |
-
-0.
|
| 41 |
-
-0.
|
| 42 |
-
1.
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
3.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
5.
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
6.
|
| 55 |
-
7.
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
14.
|
| 69 |
-
|
| 70 |
-
-
|
| 71 |
-
-
|
| 72 |
-
-
|
| 73 |
-
-
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-
|
| 80 |
-
-9.
|
| 81 |
-
-
|
| 82 |
-
|
| 83 |
-
|
| 84 |
-
-
|
| 85 |
-
|
| 86 |
-
-7.
|
| 87 |
-
-7.
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-3.
|
| 96 |
-
-5.
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-0.
|
| 100 |
-
1.
|
| 101 |
-
1.
|
| 102 |
-
0.
|
| 103 |
-
-
|
| 104 |
-
-0.
|
| 105 |
-
-
|
| 106 |
-
-1.
|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
4.
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
1.
|
| 118 |
-
|
| 119 |
-
5.
|
| 120 |
-
6.
|
| 121 |
-
|
| 122 |
-
7.
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
|
| 127 |
-
|
| 128 |
-
|
| 129 |
-
|
| 130 |
-
|
| 131 |
-
|
| 132 |
-
|
| 133 |
-
|
| 134 |
-
|
| 135 |
-
|
| 136 |
-
|
| 137 |
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14.
|
| 138 |
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|
| 139 |
1 2 1 0
|
| 140 |
2 3 1 0
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| 141 |
2 5 1 0
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|
@@ -219,7 +219,7 @@
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|
| 219 |
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| 220 |
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| 221 |
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| 222 |
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16 83 1
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| 223 |
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| 224 |
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| 225 |
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|
| 240 |
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| 241 |
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| 242 |
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| 243 |
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| 244 |
42105 1 0
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| 245 |
42106 1 0
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| 246 |
43107 1 0
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@@ -251,7 +251,7 @@
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| 251 |
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| 256 |
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| 259 |
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| 261 |
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6o9c/6o9c_input_conf_1.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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-
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| 8 |
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| 9 |
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|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
-9.
|
| 14 |
-
-8.
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
-7.
|
| 20 |
-
-6.
|
| 21 |
-
-5.
|
| 22 |
-
-5.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-1.
|
| 32 |
-
-0.
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-0.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-2.
|
| 42 |
-
1.
|
| 43 |
-
2.
|
| 44 |
-
3.
|
| 45 |
-
3.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
6.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
10.
|
| 59 |
-
10.
|
| 60 |
-
10.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
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|
| 67 |
-
|
| 68 |
-
|
| 69 |
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|
| 70 |
-
-
|
| 71 |
-
-
|
| 72 |
-
-12.
|
| 73 |
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-
|
| 74 |
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|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
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|
| 80 |
-
-
|
| 81 |
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|
| 82 |
-
|
| 83 |
-
-
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
-7.
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-5.
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-5.
|
| 97 |
-
-
|
| 98 |
-
-2.
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-2.
|
| 107 |
-
|
| 108 |
-
2.
|
| 109 |
-
3.
|
| 110 |
-
2.
|
| 111 |
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|
| 112 |
-
3.
|
| 113 |
-
|
| 114 |
-
4.
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
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4.
|
| 119 |
-
|
| 120 |
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|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
8.
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
|
| 127 |
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|
| 128 |
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|
| 129 |
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|
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| 131 |
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| 132 |
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| 133 |
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|
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6o9c/6o9c_input_conf_2.sdf
CHANGED
|
@@ -2,140 +2,140 @@
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 5 |
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|
| 9 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-10.
|
| 13 |
-
-9.
|
| 14 |
-
-8.
|
| 15 |
-
-
|
| 16 |
-
-8.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-6.
|
| 24 |
-
-
|
| 25 |
-
-3.
|
| 26 |
-
-2.
|
| 27 |
-
-
|
| 28 |
-
-3.
|
| 29 |
-
-4.
|
| 30 |
-
-5.
|
| 31 |
-
-1.
|
| 32 |
-
-0.
|
| 33 |
-
0.
|
| 34 |
-
0.
|
| 35 |
-
-0.
|
| 36 |
-
-1.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
1.
|
| 43 |
-
3.
|
| 44 |
-
|
| 45 |
-
3.
|
| 46 |
-
3.
|
| 47 |
-
|
| 48 |
-
2.
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
5.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
10.
|
| 60 |
-
10.
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
-
|
| 71 |
-
-14.
|
| 72 |
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-
|
| 73 |
-
-
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-12.
|
| 78 |
-
-
|
| 79 |
-
-10.
|
| 80 |
-
-9.
|
| 81 |
-
-8.
|
| 82 |
-
|
| 83 |
-
-
|
| 84 |
-
-7.
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-5.
|
| 89 |
-
-
|
| 90 |
-
-7.
|
| 91 |
-
-
|
| 92 |
-
-3.
|
| 93 |
-
-2.
|
| 94 |
-
-4.
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-0.
|
| 100 |
-
-
|
| 101 |
-
-1.
|
| 102 |
-
-0.
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
1.
|
| 108 |
-
|
| 109 |
-
2.
|
| 110 |
-
4.
|
| 111 |
-
|
| 112 |
-
2.
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
5.
|
| 119 |
-
6.
|
| 120 |
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6.
|
| 121 |
-
4.
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
10.
|
| 127 |
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|
| 128 |
-
|
| 129 |
-
12.
|
| 130 |
-
|
| 131 |
-
13.
|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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| 140 |
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| 217 |
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| 218 |
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6o9c/6o9c_input_conf_3.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 9 |
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-
|
| 10 |
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-
|
| 11 |
-
-
|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
-
|
| 15 |
-
-8.
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-5.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-1.
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
1.
|
| 43 |
-
2.
|
| 44 |
-
3.
|
| 45 |
-
2.
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
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|
| 52 |
-
6.
|
| 53 |
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|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
9.
|
| 59 |
-
|
| 60 |
-
|
| 61 |
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|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
13.
|
| 69 |
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|
| 70 |
-
-13.
|
| 71 |
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-
|
| 72 |
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-
|
| 73 |
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-11.
|
| 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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| 81 |
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|
| 82 |
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|
| 83 |
-
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
-
|
| 87 |
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-
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-2.
|
| 95 |
-
-2.
|
| 96 |
-
-
|
| 97 |
-
-4.
|
| 98 |
-
-
|
| 99 |
-
-1.
|
| 100 |
-
|
| 101 |
-
-1.
|
| 102 |
-
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
|
| 106 |
-
-
|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
|
| 113 |
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|
| 114 |
-
1.
|
| 115 |
-
3.
|
| 116 |
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|
| 117 |
-
4.
|
| 118 |
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|
| 119 |
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5.
|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
-
|
| 124 |
-
9.
|
| 125 |
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|
| 126 |
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|
| 127 |
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|
| 128 |
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|
| 129 |
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11.
|
| 130 |
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| 131 |
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|
| 132 |
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12.
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| 133 |
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|
| 134 |
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| 135 |
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| 138 |
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| 139 |
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6o9c/6o9c_input_conf_4.sdf
CHANGED
|
@@ -2,140 +2,140 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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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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-5.
|
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-
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-
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-4.
|
| 26 |
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|
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-4.
|
| 30 |
-
-5.
|
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-
|
| 32 |
-
-0.
|
| 33 |
-
0.
|
| 34 |
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-
|
| 35 |
-
-0.
|
| 36 |
-
-0.
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
|
| 40 |
-
-
|
| 41 |
-
|
| 42 |
-
1.
|
| 43 |
-
|
| 44 |
-
3.
|
| 45 |
-
3.
|
| 46 |
-
|
| 47 |
-
3.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
5.
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6.
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| 56 |
-
6.
|
| 57 |
-
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| 58 |
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8.
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| 59 |
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| 60 |
-
9.
|
| 61 |
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10.
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| 62 |
-
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| 63 |
-
11.
|
| 64 |
-
11.
|
| 65 |
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11.
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| 66 |
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12.
|
| 67 |
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13.
|
| 68 |
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13.
|
| 69 |
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| 70 |
-
-
|
| 71 |
-
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| 72 |
-
|
| 73 |
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|
| 74 |
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-
|
| 75 |
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-
|
| 76 |
-
|
| 77 |
-
-
|
| 78 |
-
|
| 79 |
-
-
|
| 80 |
-
-9.
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
-7.
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-4.
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-6.
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-0.
|
| 100 |
-
-0.
|
| 101 |
-
|
| 102 |
-
|
| 103 |
-
-
|
| 104 |
-
|
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-
-
|
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1.
|
| 108 |
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|
| 109 |
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|
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-
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2.
|
| 114 |
-
|
| 115 |
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| 116 |
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|
| 117 |
-
|
| 118 |
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4.
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6.
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|
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|
| 137 |
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12.
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| 138 |
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|
| 139 |
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| 140 |
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|
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CHANGED
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| 2 |
RDKit 3D
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| 4 |
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|
| 11 |
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-13.
|
| 12 |
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| 13 |
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|
| 14 |
-
-8.
|
| 15 |
-
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|
| 16 |
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|
| 17 |
-
-
|
| 18 |
-
|
| 19 |
-
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|
| 20 |
-
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|
| 21 |
-
-5.
|
| 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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-4.
|
| 31 |
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-
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-0.
|
| 39 |
-
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|
| 40 |
-
-1.
|
| 41 |
-
-2.
|
| 42 |
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|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
4.
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| 51 |
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5.
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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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| 59 |
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| 60 |
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10.
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| 63 |
-
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| 64 |
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| 65 |
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11.
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| 66 |
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13.
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| 68 |
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14.
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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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-
|
| 76 |
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-
|
| 77 |
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-13.
|
| 78 |
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| 79 |
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|
| 80 |
-
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| 81 |
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|
| 82 |
-
|
| 83 |
-
|
| 84 |
-
-
|
| 85 |
-
|
| 86 |
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|
| 87 |
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|
| 88 |
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-
|
| 89 |
-
-
|
| 90 |
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-
|
| 91 |
-
-
|
| 92 |
-
-2.
|
| 93 |
-
-1.
|
| 94 |
-
-
|
| 95 |
-
-2.
|
| 96 |
-
-4.
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
|
| 100 |
-
|
| 101 |
-
|
| 102 |
-
-
|
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-
0.
|
| 104 |
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-
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-
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-
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3.
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4.
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2.
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6.
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6.
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CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 9 |
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-12.
|
| 10 |
-
-
|
| 11 |
-
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|
| 12 |
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-10.
|
| 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 |
-
-5.
|
| 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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-2.
|
| 27 |
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-
|
| 28 |
-
-2.
|
| 29 |
-
-3.
|
| 30 |
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|
| 31 |
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-1.
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
0.
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
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|
| 41 |
-
|
| 42 |
-
|
| 43 |
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|
| 44 |
-
3.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
4.
|
| 49 |
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|
| 50 |
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4.
|
| 51 |
-
5.
|
| 52 |
-
6.
|
| 53 |
-
|
| 54 |
-
5.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
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|
| 59 |
-
10.
|
| 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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| 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 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-10.
|
| 80 |
-
-9.
|
| 81 |
-
-7.
|
| 82 |
-
-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-7.
|
| 87 |
-
-6.
|
| 88 |
-
-
|
| 89 |
-
-7.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-4.
|
| 97 |
-
-5.
|
| 98 |
-
-0.
|
| 99 |
-
-
|
| 100 |
-
0.
|
| 101 |
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-0.
|
| 102 |
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-
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
|
| 106 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
-
|
| 113 |
-
|
| 114 |
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|
| 115 |
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|
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5.
|
| 117 |
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|
| 118 |
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4.
|
| 119 |
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4.
|
| 120 |
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| 121 |
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6.
|
| 123 |
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| 124 |
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|
| 126 |
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| 128 |
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|
| 129 |
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11.
|
| 130 |
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| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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| 135 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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6o9c/6o9c_input_conf_7.sdf
CHANGED
|
@@ -2,140 +2,140 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
134135 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-12.
|
| 6 |
-
-11.
|
| 7 |
-
-10.
|
| 8 |
-
-9.
|
| 9 |
-
-
|
| 10 |
-
-12.
|
| 11 |
-
-
|
| 12 |
-
|
| 13 |
-
-8.
|
| 14 |
-
-7.
|
| 15 |
-
-8.
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-6.
|
| 20 |
-
-5.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-4.
|
| 24 |
-
-4.
|
| 25 |
-
-
|
| 26 |
-
-2.
|
| 27 |
-
-1.
|
| 28 |
-
-4.
|
| 29 |
-
-
|
| 30 |
-
-5.
|
| 31 |
-
-
|
| 32 |
-
-0.
|
| 33 |
-
0.
|
| 34 |
-
-0.
|
| 35 |
-
-0.
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
-2.
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
1.
|
| 43 |
-
2.
|
| 44 |
-
3.
|
| 45 |
-
3.
|
| 46 |
-
3.
|
| 47 |
-
2.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
6.
|
| 53 |
-
|
| 54 |
-
5.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
9.
|
| 59 |
-
9.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
11.
|
| 69 |
-
12.
|
| 70 |
-
-12.
|
| 71 |
-
-11.
|
| 72 |
-
-12.
|
| 73 |
-
-12.
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-10.
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
-8.
|
| 83 |
-
-
|
| 84 |
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
-3.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-5.
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-6.
|
| 97 |
-
-
|
| 98 |
-
-2.
|
| 99 |
-
|
| 100 |
-
-0.
|
| 101 |
-
0.
|
| 102 |
-
-
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
|
| 106 |
-
-
|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
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CHANGED
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| 22 |
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|
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| 40 |
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| 41 |
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| 52 |
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| 56 |
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| 57 |
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| 61 |
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| 65 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
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-
|
| 87 |
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-
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-
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| 91 |
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-
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| 92 |
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-
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| 94 |
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-
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| 95 |
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-
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-
|
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-
|
| 98 |
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-
|
| 99 |
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|
| 100 |
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-
|
| 101 |
-
|
| 102 |
-
|
| 103 |
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|
| 104 |
-
|
| 105 |
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|
| 106 |
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|
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| 108 |
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|
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| 110 |
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|
| 111 |
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4.
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8.
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8.
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15.
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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6o9c/6o9c_input_conf_9.sdf
CHANGED
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@@ -2,140 +2,140 @@
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
134135 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 |
-
-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
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|
| 13 |
-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
|
| 17 |
-
-9.
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-6.
|
| 21 |
-
-
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-4.
|
| 25 |
-
-3.
|
| 26 |
-
-
|
| 27 |
-
-3.
|
| 28 |
-
-2.
|
| 29 |
-
-3.
|
| 30 |
-
-4.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-1.
|
| 36 |
-
-
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
|
| 40 |
-
-
|
| 41 |
-
|
| 42 |
-
1.
|
| 43 |
-
2.
|
| 44 |
-
3.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
3.
|
| 48 |
-
3.
|
| 49 |
-
|
| 50 |
-
4.
|
| 51 |
-
5.
|
| 52 |
-
6.
|
| 53 |
-
6.
|
| 54 |
-
5.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
15.
|
| 69 |
-
|
| 70 |
-
-
|
| 71 |
-
-
|
| 72 |
-
-12.
|
| 73 |
-
-
|
| 74 |
-
-
|
| 75 |
-
-
|
| 76 |
-
-
|
| 77 |
-
-
|
| 78 |
-
-
|
| 79 |
-
-10.
|
| 80 |
-
|
| 81 |
-
-
|
| 82 |
-
-9.
|
| 83 |
-
-
|
| 84 |
-
-9.
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-6.
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-1.
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-4.
|
| 98 |
-
-1.
|
| 99 |
-
-
|
| 100 |
-
-
|
| 101 |
-
-
|
| 102 |
-
|
| 103 |
-
-
|
| 104 |
-
|
| 105 |
-
-
|
| 106 |
-
|
| 107 |
-
0.
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
3.
|
| 113 |
-
4.
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
|
| 119 |
-
|
| 120 |
-
|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
8.
|
| 126 |
-
|
| 127 |
-
|
| 128 |
-
|
| 129 |
-
|
| 130 |
-
12.
|
| 131 |
-
13.
|
| 132 |
-
|
| 133 |
-
|
| 134 |
-
|
| 135 |
-
|
| 136 |
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6od6/6od6_input_conf_0.sdf
CHANGED
|
@@ -2,53 +2,53 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
47 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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|
| 6 |
-
|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
-1.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-0.
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
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|
| 30 |
-
|
| 31 |
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|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
0.
|
| 38 |
-
-
|
| 39 |
-
|
| 40 |
-
-0.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 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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|
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| 2 |
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| 3 |
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6od6/6od6_input_conf_1.sdf
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6od6/6od6_input_conf_2.sdf
CHANGED
|
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| 2 |
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| 3 |
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| 4 |
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| 10 |
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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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| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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|
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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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| 48 |
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| 49 |
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| 51 |
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6od6/6od6_input_conf_3.sdf
CHANGED
|
@@ -2,53 +2,53 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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| 8 |
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| 9 |
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| 10 |
-
|
| 11 |
-
|
| 12 |
-
0.
|
| 13 |
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|
| 14 |
-
-1.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-0.
|
| 19 |
-
|
| 20 |
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|
| 21 |
-
|
| 22 |
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|
| 23 |
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|
| 24 |
-
|
| 25 |
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|
| 26 |
-
|
| 27 |
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| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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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 |
-
-0.
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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| 50 |
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| 51 |
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| 52 |
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6od6/6od6_input_conf_5.sdf
CHANGED
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| 13 |
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| 42 |
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6od6/6od6_input_conf_6.sdf
CHANGED
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| 2 |
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| 4 |
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| 13 |
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0.
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| 16 |
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| 17 |
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|
| 18 |
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0.
|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 27 |
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| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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| 37 |
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0.
|
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|
| 40 |
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0.
|
| 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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6od6/6od6_input_conf_8.sdf
CHANGED
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6od6/6od6_input_conf_9.sdf
CHANGED
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6oi8/6oi8_input_conf_0.sdf
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| 41 |
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| 42 |
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6oi8/6oi8_input_conf_1.sdf
CHANGED
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| 38 |
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| 39 |
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| 40 |
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| 42 |
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| 44 |
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6oi8/6oi8_input_conf_2.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
52 57 0 0 0 0 0 0 0 0999 V2000
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| 6 |
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| 7 |
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3.
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| 8 |
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| 9 |
-
3.
|
| 10 |
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|
| 11 |
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|
| 12 |
-
0.
|
| 13 |
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1.
|
| 14 |
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0.
|
| 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 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-
|
| 29 |
-
-2.
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
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-
|
| 36 |
-
1.
|
| 37 |
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|
| 38 |
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|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
-
|
| 47 |
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|
| 48 |
-
-1.
|
| 49 |
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|
| 50 |
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-
|
| 51 |
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|
| 52 |
-
-
|
| 53 |
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|
| 54 |
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| 55 |
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6oi8/6oi8_input_conf_3.sdf
CHANGED
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| 12 |
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0.
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1.
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0.
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| 15 |
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1.
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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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| 24 |
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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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-
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| 35 |
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-
|
| 36 |
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0.
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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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1.
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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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6oi8/6oi8_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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| 10 |
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|
| 11 |
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1.
|
| 12 |
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0.
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| 13 |
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1.
|
| 14 |
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0.
|
| 15 |
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1.
|
| 16 |
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0.
|
| 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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-4.
|
| 35 |
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|
| 36 |
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|
| 37 |
-
|
| 38 |
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4.
|
| 39 |
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|
| 40 |
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|
| 41 |
-
|
| 42 |
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|
| 43 |
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|
| 44 |
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0.
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| 45 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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-
|
| 51 |
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|
| 52 |
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|
| 53 |
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| 55 |
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| 58 |
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6oi8/6oi8_input_conf_6.sdf
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 22 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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-
|
| 28 |
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-
|
| 29 |
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| 30 |
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| 31 |
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| 35 |
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| 36 |
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| 37 |
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| 39 |
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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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2.
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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6oi8/6oi8_input_conf_7.sdf
CHANGED
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| 4 |
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| 16 |
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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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6oie/6oie_input_conf_0.sdf
CHANGED
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1.
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0.
|
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1.
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0.
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-1.
|
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-
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0.
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0.
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|
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|
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| 241 |
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6oie/6oie_input_conf_1.sdf
CHANGED
|
@@ -2,259 +2,259 @@
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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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| 23 |
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0.
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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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| 49 |
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| 50 |
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6oie/6oie_input_conf_2.sdf
CHANGED
|
@@ -2,259 +2,259 @@
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| 2 |
RDKit 3D
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6oie/6oie_input_conf_3.sdf
CHANGED
|
@@ -2,259 +2,259 @@
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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-1.
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| 8 |
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-
|
| 9 |
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-
|
| 10 |
-
-
|
| 11 |
-
-
|
| 12 |
-
-
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-
-
|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-2.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
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-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
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-
-
|
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-
-
|
| 28 |
-
|
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-
|
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-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
-
|
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-
-
|
| 35 |
-
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
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-
|
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-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
0.
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
1.
|
| 51 |
-
|
| 52 |
-
|
| 53 |
-
-
|
| 54 |
-
-0.
|
| 55 |
-
-0.
|
| 56 |
-
|
| 57 |
-
-
|
| 58 |
-
-0.
|
| 59 |
-
-0.
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| 60 |
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|
| 61 |
-
-
|
| 62 |
-
|
| 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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| 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 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
|
| 81 |
-
0.
|
| 82 |
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|
| 83 |
-
|
| 84 |
-
1.
|
| 85 |
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
0.
|
| 98 |
-
-0.
|
| 99 |
-
1.
|
| 100 |
-
|
| 101 |
-
1.
|
| 102 |
-
|
| 103 |
-
2.
|
| 104 |
-
|
| 105 |
-
|
| 106 |
-
|
| 107 |
-
|
| 108 |
-
|
| 109 |
-
|
| 110 |
-
|
| 111 |
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|
| 112 |
-
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
|
| 119 |
-
|
| 120 |
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|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
|
| 127 |
-
-0.
|
| 128 |
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-
|
| 129 |
-
|
| 130 |
-
|
| 131 |
-
-
|
| 132 |
-
-
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-
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-
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| 135 |
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-
|
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-
|
| 137 |
-
-
|
| 138 |
-
-
|
| 139 |
-
-
|
| 140 |
-
-1.
|
| 141 |
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-
|
| 142 |
-
|
| 143 |
-
|
| 144 |
-
|
| 145 |
-
-
|
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-
|
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-
-
|
| 148 |
-
-
|
| 149 |
-
-
|
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-
|
| 151 |
-
-
|
| 152 |
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|
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|
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-
|
| 155 |
-
|
| 156 |
-
-
|
| 157 |
-
-
|
| 158 |
-
-
|
| 159 |
-
-
|
| 160 |
-
|
| 161 |
-
-
|
| 162 |
-
-
|
| 163 |
-
|
| 164 |
-
|
| 165 |
-
-3.
|
| 166 |
-
|
| 167 |
-
|
| 168 |
-
-
|
| 169 |
-
|
| 170 |
-
|
| 171 |
-
-
|
| 172 |
-
|
| 173 |
-
|
| 174 |
-
|
| 175 |
-
|
| 176 |
-
|
| 177 |
-
|
| 178 |
-
|
| 179 |
-
|
| 180 |
-
|
| 181 |
-
-1.
|
| 182 |
-
0.
|
| 183 |
-
-
|
| 184 |
-
|
| 185 |
-
-
|
| 186 |
-
-
|
| 187 |
-
0.
|
| 188 |
-
|
| 189 |
-
-
|
| 190 |
-
-1.
|
| 191 |
-
|
| 192 |
-
-
|
| 193 |
-
|
| 194 |
-
-
|
| 195 |
-
-
|
| 196 |
-
-
|
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-
|
| 198 |
-
-
|
| 199 |
-
|
| 200 |
-
|
| 201 |
-
|
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-
|
| 203 |
-
|
| 204 |
-
|
| 205 |
-
|
| 206 |
-
|
| 207 |
-
|
| 208 |
-
|
| 209 |
-
|
| 210 |
-
|
| 211 |
-
|
| 212 |
-
|
| 213 |
-
|
| 214 |
-
|
| 215 |
-
|
| 216 |
-
|
| 217 |
-
|
| 218 |
-
|
| 219 |
-
|
| 220 |
-
|
| 221 |
-
|
| 222 |
-
|
| 223 |
-
|
| 224 |
-
|
| 225 |
-
|
| 226 |
-
-0.
|
| 227 |
-
|
| 228 |
-
|
| 229 |
-
1.
|
| 230 |
-
1.
|
| 231 |
-
|
| 232 |
-
|
| 233 |
-
0.
|
| 234 |
-
|
| 235 |
-
|
| 236 |
-
1.
|
| 237 |
-
|
| 238 |
-
|
| 239 |
-
|
| 240 |
-
|
| 241 |
-
|
| 242 |
-
|
| 243 |
-
|
| 244 |
-
|
| 245 |
-
|
| 246 |
-
|
| 247 |
-
|
| 248 |
-
|
| 249 |
-
|
| 250 |
-
|
| 251 |
-
|
| 252 |
-
|
| 253 |
-
|
| 254 |
-
|
| 255 |
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|
| 256 |
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| 257 |
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|
| 258 |
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| 259 |
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2 5 1 0
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|
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21144 1
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@@ -425,19 +425,19 @@
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@@ -469,7 +469,7 @@
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6oie/6oie_input_conf_4.sdf
CHANGED
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0.
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3.
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7.
|
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4.
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2.
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2.
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-3.
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|
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-1.
|
| 183 |
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-
|
| 184 |
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-0.
|
| 185 |
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-1.
|
| 186 |
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-2.
|
| 187 |
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| 207 |
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|
| 212 |
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-0.
|
| 213 |
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|
| 214 |
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|
| 215 |
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|
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|
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-
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| 225 |
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| 226 |
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6.
|
| 227 |
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|
| 228 |
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|
| 229 |
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|
| 230 |
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|
| 231 |
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2.
|
| 232 |
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| 233 |
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|
| 234 |
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0.
|
| 235 |
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|
| 236 |
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|
| 237 |
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|
| 238 |
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|
| 239 |
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|
| 240 |
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| 241 |
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| 242 |
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| 243 |
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| 244 |
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| 245 |
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| 246 |
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| 247 |
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CHANGED
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1.
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0.
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|
| 42 |
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-0.
|
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5.
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|
| 191 |
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|
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| 194 |
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0.
|
| 195 |
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| 197 |
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| 198 |
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| 199 |
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| 203 |
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| 206 |
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| 211 |
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| 212 |
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| 215 |
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| 216 |
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| 238 |
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| 243 |
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6oie/6oie_input_conf_6.sdf
CHANGED
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0.
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6oie/6oie_input_conf_7.sdf
CHANGED
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6oie/6oie_input_conf_8.sdf
CHANGED
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RDKit 3D
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6oie/6oie_input_conf_9.sdf
CHANGED
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