Add batch 27
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- 6qsz/6qsz_input_conf_0.sdf +132 -132
- 6qsz/6qsz_input_conf_1.sdf +134 -134
- 6qsz/6qsz_input_conf_2.sdf +136 -136
- 6qsz/6qsz_input_conf_3.sdf +135 -135
- 6qsz/6qsz_input_conf_4.sdf +135 -135
- 6qsz/6qsz_input_conf_5.sdf +131 -131
- 6qsz/6qsz_input_conf_6.sdf +132 -132
- 6qsz/6qsz_input_conf_7.sdf +133 -133
- 6qsz/6qsz_input_conf_8.sdf +131 -131
- 6qsz/6qsz_input_conf_9.sdf +133 -133
- 6qtm/6qtm_input_conf_0.sdf +144 -144
- 6qtm/6qtm_input_conf_1.sdf +145 -145
- 6qtm/6qtm_input_conf_2.sdf +142 -142
- 6qtm/6qtm_input_conf_3.sdf +142 -142
- 6qtm/6qtm_input_conf_4.sdf +143 -143
- 6qtm/6qtm_input_conf_5.sdf +146 -146
- 6qtm/6qtm_input_conf_6.sdf +141 -141
- 6qtm/6qtm_input_conf_7.sdf +143 -143
- 6qtm/6qtm_input_conf_8.sdf +140 -140
- 6qtm/6qtm_input_conf_9.sdf +143 -143
- 6quv/6quv_input_conf_0.sdf +54 -54
- 6quv/6quv_input_conf_1.sdf +52 -52
- 6quv/6quv_input_conf_2.sdf +52 -52
- 6quv/6quv_input_conf_3.sdf +52 -52
- 6quv/6quv_input_conf_4.sdf +53 -53
- 6quv/6quv_input_conf_5.sdf +52 -52
- 6quv/6quv_input_conf_6.sdf +54 -54
- 6quv/6quv_input_conf_7.sdf +52 -52
- 6quv/6quv_input_conf_8.sdf +53 -53
- 6quv/6quv_input_conf_9.sdf +53 -53
- 6quw/6quw_input_conf_0.sdf +37 -37
- 6quw/6quw_input_conf_1.sdf +37 -37
- 6quw/6quw_input_conf_2.sdf +37 -37
- 6quw/6quw_input_conf_3.sdf +37 -37
- 6quw/6quw_input_conf_4.sdf +37 -37
- 6quw/6quw_input_conf_5.sdf +37 -37
- 6quw/6quw_input_conf_6.sdf +37 -37
- 6quw/6quw_input_conf_7.sdf +37 -37
- 6quw/6quw_input_conf_8.sdf +37 -37
- 6quw/6quw_input_conf_9.sdf +37 -37
- 6qw8/6qw8_input_conf_0.sdf +46 -46
- 6qw8/6qw8_input_conf_1.sdf +46 -46
- 6qw8/6qw8_input_conf_2.sdf +47 -47
- 6qw8/6qw8_input_conf_3.sdf +47 -47
- 6qw8/6qw8_input_conf_4.sdf +46 -46
- 6qw8/6qw8_input_conf_5.sdf +48 -48
- 6qw8/6qw8_input_conf_6.sdf +48 -48
- 6qw8/6qw8_input_conf_7.sdf +47 -47
- 6qw8/6qw8_input_conf_8.sdf +48 -48
- 6qw8/6qw8_input_conf_9.sdf +46 -46
6qsz/6qsz_input_conf_0.sdf
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9 80 1 1
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| 214 |
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| 216 |
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| 217 |
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| 218 |
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| 224 |
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| 225 |
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| 226 |
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| 228 |
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| 229 |
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| 232 |
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6qsz/6qsz_input_conf_3.sdf
CHANGED
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RDKit 3D
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| 25 |
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-
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-
|
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|
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-
-1.
|
| 30 |
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|
| 31 |
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|
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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 |
-
|
| 42 |
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|
| 43 |
-
-
|
| 44 |
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|
| 45 |
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|
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|
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 56 |
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| 57 |
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|
| 58 |
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| 61 |
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|
| 63 |
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| 108 |
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| 109 |
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| 112 |
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|
| 116 |
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| 117 |
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6qsz/6qsz_input_conf_7.sdf
CHANGED
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| 4 |
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| 21 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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0.
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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| 50 |
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| 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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6qsz/6qsz_input_conf_8.sdf
CHANGED
|
@@ -2,133 +2,133 @@
|
|
| 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 |
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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 |
-
|
| 20 |
-
|
| 21 |
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|
| 22 |
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|
| 23 |
-
|
| 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 |
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|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
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|
| 38 |
-
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
|
| 44 |
-
0.
|
| 45 |
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|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
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|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 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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|
| 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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6qsz/6qsz_input_conf_9.sdf
CHANGED
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 10 |
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
-
|
| 21 |
-
-
|
| 22 |
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|
| 23 |
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|
| 24 |
-
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|
| 25 |
-
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|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
|
| 32 |
-
|
| 33 |
-
-0.
|
| 34 |
-
-
|
| 35 |
-
-0.
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
1.
|
| 40 |
-
1.
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
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|
| 52 |
-
|
| 53 |
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|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
-
|
| 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 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
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|
| 74 |
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|
| 75 |
-
|
| 76 |
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|
| 77 |
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|
| 78 |
-
|
| 79 |
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|
| 80 |
-
|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
-
|
| 86 |
-
|
| 87 |
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|
| 88 |
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-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-4.
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-
|
| 98 |
-
|
| 99 |
-
|
| 100 |
-
-0.
|
| 101 |
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|
| 102 |
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-
|
| 103 |
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
-
|
| 108 |
-
|
| 109 |
-
-
|
| 110 |
-
|
| 111 |
-
|
| 112 |
-
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
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|
| 119 |
-
|
| 120 |
-
|
| 121 |
-
|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
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-
|
| 127 |
-
|
| 128 |
-
|
| 129 |
-
|
| 130 |
-
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| 131 |
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6qtm/6qtm_input_conf_0.sdf
CHANGED
|
@@ -2,143 +2,143 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
137138 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-12.
|
| 8 |
-
-12.
|
| 9 |
-
-12.
|
| 10 |
-
-13.
|
| 11 |
-
-11.
|
| 12 |
-
-10.
|
| 13 |
-
-9.
|
| 14 |
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-8.
|
| 20 |
-
-7.
|
| 21 |
-
-6.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-5.
|
| 28 |
-
-
|
| 29 |
-
-
|
| 30 |
-
-3.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-1.
|
| 36 |
-
-1.
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
-
|
| 40 |
-
-2.
|
| 41 |
-
-2.
|
| 42 |
-
-4.
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
2.
|
| 47 |
-
|
| 48 |
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
-
|
| 52 |
-
5.
|
| 53 |
-
|
| 54 |
-
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
6.
|
| 58 |
-
|
| 59 |
-
8.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
11.
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
12.
|
| 73 |
-
13.
|
| 74 |
-
14.
|
| 75 |
-
15.
|
| 76 |
-
14.
|
| 77 |
-
14.
|
| 78 |
-
14.
|
| 79 |
-
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
-
|
| 83 |
-
-11.
|
| 84 |
-
-12.
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-8.
|
| 98 |
-
-7.
|
| 99 |
-
-
|
| 100 |
-
-
|
| 101 |
-
-5.
|
| 102 |
-
-
|
| 103 |
-
-
|
| 104 |
-
-2.
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
-
|
| 108 |
-
-0.
|
| 109 |
-
-
|
| 110 |
-
-0.
|
| 111 |
-
-3.
|
| 112 |
-
|
| 113 |
-
|
| 114 |
-
|
| 115 |
-
|
| 116 |
-
|
| 117 |
-
|
| 118 |
-
|
| 119 |
-
1.
|
| 120 |
-
|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
|
| 127 |
-
|
| 128 |
-
6.
|
| 129 |
-
|
| 130 |
-
|
| 131 |
-
|
| 132 |
-
10.
|
| 133 |
-
|
| 134 |
-
9.
|
| 135 |
-
|
| 136 |
-
11.
|
| 137 |
-
|
| 138 |
-
|
| 139 |
-
|
| 140 |
-
|
| 141 |
-
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| 142 |
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6qtm/6qtm_input_conf_1.sdf
CHANGED
|
@@ -2,143 +2,143 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
137138 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
-
|
| 6 |
-
-
|
| 7 |
-
-12.
|
| 8 |
-
-12.
|
| 9 |
-
-
|
| 10 |
-
-11.
|
| 11 |
-
-
|
| 12 |
-
-10.
|
| 13 |
-
-9.
|
| 14 |
-
-9.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
-
-
|
| 21 |
-
-6.
|
| 22 |
-
-
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-5.
|
| 28 |
-
-4.
|
| 29 |
-
-3.
|
| 30 |
-
-2.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-2.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-0.
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-3.
|
| 43 |
-
0.
|
| 44 |
-
1.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
2.
|
| 49 |
-
1.
|
| 50 |
-
3.
|
| 51 |
-
|
| 52 |
-
5.
|
| 53 |
-
5.
|
| 54 |
-
4.
|
| 55 |
-
|
| 56 |
-
|
| 57 |
-
|
| 58 |
-
|
| 59 |
-
8.
|
| 60 |
-
|
| 61 |
-
|
| 62 |
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
11.
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
-
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
-13.
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-11.
|
| 87 |
-
-10.
|
| 88 |
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
|
| 94 |
-
-
|
| 95 |
-
|
| 96 |
-
-
|
| 97 |
-
-
|
| 98 |
-
-7.
|
| 99 |
-
-5.
|
| 100 |
-
-
|
| 101 |
-
-
|
| 102 |
-
-
|
| 103 |
-
-4.
|
| 104 |
-
-3.
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
-2.
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6qtm/6qtm_input_conf_2.sdf
CHANGED
|
@@ -2,143 +2,143 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
137138 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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|
| 6 |
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| 7 |
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|
| 8 |
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-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
-
|
| 12 |
-
-10.
|
| 13 |
-
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|
| 14 |
-
-
|
| 15 |
-
-
|
| 16 |
-
-
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-8.
|
| 20 |
-
-
|
| 21 |
-
-6.
|
| 22 |
-
-
|
| 23 |
-
-6.
|
| 24 |
-
-
|
| 25 |
-
-6.
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-4.
|
| 29 |
-
-
|
| 30 |
-
-2.
|
| 31 |
-
-4.
|
| 32 |
-
-
|
| 33 |
-
-2.
|
| 34 |
-
-0.
|
| 35 |
-
-0.
|
| 36 |
-
-0.
|
| 37 |
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
0.
|
| 41 |
-
-
|
| 42 |
-
-2.
|
| 43 |
-
|
| 44 |
-
2.
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
3.
|
| 48 |
-
2.
|
| 49 |
-
1.
|
| 50 |
-
3.
|
| 51 |
-
4.
|
| 52 |
-
5.
|
| 53 |
-
6.
|
| 54 |
-
4.
|
| 55 |
-
4.
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6qtm/6qtm_input_conf_3.sdf
CHANGED
|
@@ -2,143 +2,143 @@
|
|
| 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 |
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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 |
-
|
| 16 |
-
|
| 17 |
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|
| 18 |
-
-11.
|
| 19 |
-
-
|
| 20 |
-
-7.
|
| 21 |
-
-6.
|
| 22 |
-
-6.
|
| 23 |
-
-7.
|
| 24 |
-
-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
-
|
| 28 |
-
-3.
|
| 29 |
-
-2.
|
| 30 |
-
-2.
|
| 31 |
-
-3.
|
| 32 |
-
-
|
| 33 |
-
-1.
|
| 34 |
-
-
|
| 35 |
-
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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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| 20 |
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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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| 50 |
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6quv/6quv_input_conf_2.sdf
CHANGED
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| 9 |
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-1.
|
| 10 |
-
-1.
|
| 11 |
-
-3.
|
| 12 |
-
-2.
|
| 13 |
-
1.
|
| 14 |
-
2.
|
| 15 |
-
1.
|
| 16 |
-
4.
|
| 17 |
-
-3.
|
| 18 |
-
-
|
| 19 |
-
-3.
|
| 20 |
-
-0.
|
| 21 |
-
-1.
|
| 22 |
-
-0.
|
| 23 |
-
-
|
| 24 |
-
-2.
|
| 25 |
-
-3.
|
| 26 |
-
-1.
|
| 27 |
-
1.
|
| 28 |
-
3.
|
| 29 |
-
3.
|
| 30 |
-
2.
|
| 31 |
-
-1.
|
| 32 |
-
-3.
|
| 33 |
-
-2.
|
| 34 |
-
|
| 35 |
-
0.
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
1.
|
| 40 |
-
4.
|
| 41 |
-
5.
|
| 42 |
-
4.
|
| 43 |
-
-3.
|
| 44 |
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-
|
| 45 |
-
-3.
|
| 46 |
-
0.
|
| 47 |
-
-0.
|
| 48 |
-
-0.
|
| 49 |
-
-2.
|
| 50 |
-
-3.
|
| 51 |
-
2.
|
| 52 |
-
3.
|
| 53 |
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4.
|
| 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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6quv/6quv_input_conf_3.sdf
CHANGED
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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 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
3.
|
| 17 |
-
-
|
| 18 |
-
-
|
| 19 |
-
-
|
| 20 |
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| 21 |
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-1.
|
| 22 |
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-0.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
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-
|
| 26 |
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-0.
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| 27 |
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|
| 28 |
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|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-2.
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
4.
|
| 41 |
-
|
| 42 |
-
3.
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
0.
|
| 47 |
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-1.
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| 48 |
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0.
|
| 49 |
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-3.
|
| 50 |
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|
| 51 |
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| 52 |
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| 53 |
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2.
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| 54 |
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| 55 |
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| 56 |
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6quv/6quv_input_conf_4.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 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 |
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| 10 |
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|
| 11 |
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-
|
| 12 |
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-
|
| 13 |
-
2.
|
| 14 |
-
3.
|
| 15 |
-
1.
|
| 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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-
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| 24 |
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-
|
| 25 |
-
-
|
| 26 |
-
-
|
| 27 |
-
1.
|
| 28 |
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| 29 |
-
|
| 30 |
-
0.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
2.
|
| 36 |
-
|
| 37 |
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|
| 38 |
-
1.
|
| 39 |
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|
| 40 |
-
4.
|
| 41 |
-
3.
|
| 42 |
-
|
| 43 |
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-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
0.
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| 47 |
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| 48 |
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0.
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| 49 |
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-3.
|
| 50 |
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-
|
| 51 |
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|
| 52 |
-
|
| 53 |
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3.
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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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| 17 |
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| 31 |
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| 33 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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6quv/6quv_input_conf_7.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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-1.
|
| 10 |
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-
|
| 11 |
-
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|
| 12 |
-
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
1.
|
| 16 |
-
|
| 17 |
-
-
|
| 18 |
-
-3.
|
| 19 |
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-3.
|
| 20 |
-
|
| 21 |
-
-1.
|
| 22 |
-
-0.
|
| 23 |
-
-
|
| 24 |
-
-
|
| 25 |
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-
|
| 26 |
-
-1.
|
| 27 |
-
1.
|
| 28 |
-
3.
|
| 29 |
-
|
| 30 |
-
0.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
1.
|
| 36 |
-
|
| 37 |
-
3.
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
-
|
| 44 |
-
-4.
|
| 45 |
-
-3.
|
| 46 |
-
0.
|
| 47 |
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-
|
| 48 |
-
-0.
|
| 49 |
-
-
|
| 50 |
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-
|
| 51 |
-
3.
|
| 52 |
-
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| 53 |
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| 14 |
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| 18 |
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| 36 |
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| 38 |
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| 39 |
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CHANGED
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 22 |
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| 23 |
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| 31 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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6quw/6quw_input_conf_2.sdf
CHANGED
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| 2 |
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| 4 |
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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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| 28 |
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-
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| 29 |
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| 30 |
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3.
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| 31 |
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| 32 |
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| 33 |
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|
| 34 |
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3.
|
| 35 |
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|
| 36 |
-
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| 37 |
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| 38 |
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4.
|
| 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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6quw/6quw_input_conf_3.sdf
CHANGED
|
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
37 39 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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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 |
-
|
| 15 |
-
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|
| 16 |
-
3.
|
| 17 |
-
1.
|
| 18 |
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0.
|
| 19 |
-
1.
|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
-
|
| 24 |
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| 25 |
-
|
| 26 |
-
1.
|
| 27 |
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|
| 28 |
-
-
|
| 29 |
-
0.
|
| 30 |
-
3.
|
| 31 |
-
-
|
| 32 |
-
-1.
|
| 33 |
-
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|
| 34 |
-
3.
|
| 35 |
-
-3.
|
| 36 |
-
-3.
|
| 37 |
-
-
|
| 38 |
-
4.
|
| 39 |
-
1.
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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| 2 |
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CHANGED
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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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| 19 |
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| 21 |
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| 22 |
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| 27 |
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| 28 |
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| 29 |
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| 34 |
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| 35 |
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| 36 |
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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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CHANGED
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| 12 |
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| 14 |
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| 15 |
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| 16 |
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| 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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| 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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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 43 |
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| 44 |
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6quw/6quw_input_conf_7.sdf
CHANGED
|
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
-
|
| 11 |
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-
|
| 12 |
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0.
|
| 13 |
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|
| 14 |
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|
| 15 |
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-
|
| 16 |
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3.
|
| 17 |
-
1.
|
| 18 |
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0.
|
| 19 |
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1.
|
| 20 |
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|
| 21 |
-
-
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| 22 |
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| 38 |
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| 15 |
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| 31 |
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| 32 |
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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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CHANGED
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| 13 |
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| 15 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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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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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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| 49 |
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6qw8/6qw8_input_conf_2.sdf
CHANGED
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| 18 |
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| 24 |
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| 38 |
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CHANGED
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| 15 |
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| 16 |
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| 19 |
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| 21 |
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| 23 |
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| 24 |
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| 26 |
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| 28 |
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| 37 |
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| 38 |
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| 39 |
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| 41 |
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| 44 |
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CHANGED
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| 31 |
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| 33 |
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| 43 |
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|
| 15 |
-
-
|
| 16 |
-
3.
|
| 17 |
-
-5.
|
| 18 |
-
-1.
|
| 19 |
-
4.
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
-1.
|
| 24 |
-
|
| 25 |
-
7.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
-4.
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
|
| 35 |
-
|
| 36 |
-
|
| 37 |
-
0.
|
| 38 |
-
0.
|
| 39 |
-
0.
|
| 40 |
-
-2.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-3.
|
| 45 |
-
3.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
|
| 50 |
-
|
| 51 |
1 7 1 0
|
| 52 |
12 1 1 0
|
| 53 |
8 2 1 0
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
46 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.7314 -2.4412 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.1201 0.3080 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.4426 2.1955 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.6815 0.0801 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.8426 0.4466 2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.6294 -1.2134 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.1897 -2.4127 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.4123 -0.4950 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.9760 1.8752 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.7641 0.3823 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.9049 -1.1269 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.4114 -1.0870 1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.0440 1.2887 -1.7560 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 18 |
+
-1.3470 0.0863 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8395 -1.1934 1.1440 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 20 |
+
1.2417 0.0103 1.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.4871 -0.6969 -1.1423 O 0 0 0 0 0 1 0 0 0 0 0 0
|
| 22 |
+
1.5737 0.9998 3.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6594 -2.0659 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.9629 1.6606 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.2902 0.8375 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.5011 0.1364 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
5.8686 0.5547 -0.4667 S 0 0 0 0 0 6 0 0 0 0 0 0
|
| 28 |
+
3.1266 -3.2238 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.9892 -2.7373 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.7304 -0.3321 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.4220 0.8736 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.5691 3.2211 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.0337 2.0684 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8234 0.0296 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.0598 1.0472 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.2203 0.2501 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
0.9583 -1.3005 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
0.7792 -3.3484 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
0.8984 -2.3610 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.6767 -1.1523 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.1414 -1.1610 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.6125 2.4573 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.3753 2.2016 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.2336 0.1265 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.4013 -0.9301 2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.4772 1.8598 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.8330 0.7748 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.6529 0.8307 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
4.9398 -1.5392 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
5.4100 -1.8172 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
1 7 1 0
|
| 52 |
12 1 1 0
|
| 53 |
8 2 1 0
|