Add batch 23
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- 6p8y/6p8y_input_conf_0.sdf +65 -65
- 6p8y/6p8y_input_conf_1.sdf +65 -65
- 6p8y/6p8y_input_conf_2.sdf +65 -65
- 6p8y/6p8y_input_conf_3.sdf +65 -65
- 6p8y/6p8y_input_conf_4.sdf +65 -65
- 6p8y/6p8y_input_conf_5.sdf +65 -65
- 6p8y/6p8y_input_conf_6.sdf +65 -65
- 6p8y/6p8y_input_conf_7.sdf +65 -65
- 6p8y/6p8y_input_conf_8.sdf +65 -65
- 6p8y/6p8y_input_conf_9.sdf +65 -65
- 6p8z/6p8z_input_conf_0.sdf +75 -75
- 6p8z/6p8z_input_conf_1.sdf +75 -75
- 6p8z/6p8z_input_conf_2.sdf +75 -75
- 6p8z/6p8z_input_conf_3.sdf +75 -75
- 6p8z/6p8z_input_conf_4.sdf +75 -75
- 6p8z/6p8z_input_conf_5.sdf +75 -75
- 6p8z/6p8z_input_conf_6.sdf +75 -75
- 6p8z/6p8z_input_conf_7.sdf +75 -75
- 6p8z/6p8z_input_conf_8.sdf +75 -75
- 6p8z/6p8z_input_conf_9.sdf +75 -75
- 6pgo/6pgo_input_conf_0.sdf +59 -59
- 6pgo/6pgo_input_conf_1.sdf +59 -59
- 6pgo/6pgo_input_conf_2.sdf +59 -59
- 6pgo/6pgo_input_conf_3.sdf +59 -59
- 6pgo/6pgo_input_conf_4.sdf +59 -59
- 6pgo/6pgo_input_conf_5.sdf +59 -59
- 6pgo/6pgo_input_conf_6.sdf +59 -59
- 6pgo/6pgo_input_conf_7.sdf +59 -59
- 6pgo/6pgo_input_conf_8.sdf +59 -59
- 6pgo/6pgo_input_conf_9.sdf +59 -59
- 6pgp/6pgp_input_conf_0.sdf +69 -69
- 6pgp/6pgp_input_conf_1.sdf +69 -69
- 6pgp/6pgp_input_conf_2.sdf +69 -69
- 6pgp/6pgp_input_conf_3.sdf +69 -69
- 6pgp/6pgp_input_conf_4.sdf +69 -69
- 6pgp/6pgp_input_conf_5.sdf +69 -69
- 6pgp/6pgp_input_conf_6.sdf +69 -69
- 6pgp/6pgp_input_conf_7.sdf +69 -69
- 6pgp/6pgp_input_conf_8.sdf +69 -69
- 6pgp/6pgp_input_conf_9.sdf +69 -69
- 6pka/6pka_input_conf_0.sdf +111 -111
- 6pka/6pka_input_conf_1.sdf +112 -112
- 6pka/6pka_input_conf_2.sdf +110 -110
- 6pka/6pka_input_conf_3.sdf +110 -110
- 6pka/6pka_input_conf_4.sdf +111 -111
- 6pka/6pka_input_conf_5.sdf +109 -109
- 6pka/6pka_input_conf_6.sdf +107 -107
- 6pka/6pka_input_conf_7.sdf +111 -111
- 6pka/6pka_input_conf_8.sdf +112 -112
- 6pka/6pka_input_conf_9.sdf +108 -108
6p8y/6p8y_input_conf_0.sdf
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6p8y/6p8y_input_conf_1.sdf
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6p8y/6p8y_input_conf_2.sdf
CHANGED
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|
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|
| 12 |
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|
| 13 |
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| 14 |
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|
| 15 |
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3.
|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
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-2.
|
| 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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-5.
|
| 26 |
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-
|
| 27 |
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|
| 28 |
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-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
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-
|
| 32 |
-
-5.
|
| 33 |
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|
| 34 |
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-
|
| 35 |
-
-1.
|
| 36 |
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-
|
| 37 |
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-
|
| 38 |
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0.
|
| 39 |
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|
| 40 |
-
0.
|
| 41 |
-
|
| 42 |
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9.
|
| 43 |
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|
| 44 |
-
|
| 45 |
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8.
|
| 46 |
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|
| 47 |
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6.
|
| 48 |
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|
| 49 |
-
|
| 50 |
-
|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 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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6p8y/6p8y_input_conf_3.sdf
CHANGED
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| 2 |
RDKit 3D
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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7.
|
| 8 |
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| 9 |
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6.
|
| 10 |
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4.
|
| 11 |
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4.
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| 12 |
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| 13 |
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3.
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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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|
| 23 |
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|
| 24 |
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|
| 25 |
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-5.
|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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-
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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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-0.
|
| 35 |
-
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|
| 36 |
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|
| 37 |
-
-0.
|
| 38 |
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|
| 39 |
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1.
|
| 40 |
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0.
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| 41 |
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| 42 |
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|
| 43 |
-
|
| 44 |
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|
| 45 |
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| 46 |
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4.
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| 47 |
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|
| 48 |
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4.
|
| 49 |
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6.
|
| 50 |
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| 51 |
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2.
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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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-
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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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6p8y/6p8y_input_conf_4.sdf
CHANGED
|
@@ -2,71 +2,71 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
65 69 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
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5.
|
| 10 |
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|
| 11 |
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|
| 12 |
-
|
| 13 |
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|
| 14 |
-
2.
|
| 15 |
-
3.
|
| 16 |
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1.
|
| 17 |
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0.
|
| 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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-3.
|
| 24 |
-
-4.
|
| 25 |
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-5.
|
| 26 |
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-6.
|
| 27 |
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-7.
|
| 28 |
-
-8.
|
| 29 |
-
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|
| 30 |
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-
|
| 31 |
-
-
|
| 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 |
-
|
| 38 |
-
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| 39 |
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| 40 |
-
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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| 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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| 55 |
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| 60 |
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| 12 |
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| 13 |
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| 14 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 23 |
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| 24 |
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| 25 |
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-5.
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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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-
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| 34 |
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| 35 |
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-
|
| 36 |
-
-
|
| 37 |
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-
|
| 38 |
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| 39 |
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|
| 40 |
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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 |
-
|
| 46 |
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5.
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| 47 |
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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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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 63 |
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| 64 |
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| 65 |
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6p8y/6p8y_input_conf_6.sdf
CHANGED
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
65 69 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
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8.
|
| 7 |
-
7.
|
| 8 |
-
|
| 9 |
-
6.
|
| 10 |
-
|
| 11 |
-
4.
|
| 12 |
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5.
|
| 13 |
-
3.
|
| 14 |
-
|
| 15 |
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2.
|
| 16 |
-
2.
|
| 17 |
-
0.
|
| 18 |
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|
| 19 |
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-
|
| 20 |
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-
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| 21 |
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-
|
| 22 |
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-3.
|
| 23 |
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|
| 24 |
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-5.
|
| 25 |
-
-5.
|
| 26 |
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-
|
| 27 |
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|
| 28 |
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-
|
| 29 |
-
-
|
| 30 |
-
-
|
| 31 |
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-
|
| 32 |
-
-
|
| 33 |
-
-3.
|
| 34 |
-
-0.
|
| 35 |
-
-1.
|
| 36 |
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-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
0.
|
| 41 |
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|
| 42 |
-
10.
|
| 43 |
-
10.
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
5.
|
| 47 |
-
|
| 48 |
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|
| 49 |
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5.
|
| 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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-
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| 56 |
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|
| 57 |
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-
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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 |
-
-
|
| 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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| 71 |
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| 2 |
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| 45 |
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6p8y/6p8y_input_conf_8.sdf
CHANGED
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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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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 36 |
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| 37 |
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| 38 |
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| 45 |
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| 11 |
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5.
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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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| 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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| 29 |
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| 30 |
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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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1.
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| 40 |
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0.
|
| 41 |
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| 42 |
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9.
|
| 43 |
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9.
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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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| 54 |
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6p8z/6p8z_input_conf_0.sdf
CHANGED
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| 3 |
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| 4 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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6.
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| 10 |
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6.
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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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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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|
| 44 |
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| 45 |
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| 46 |
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10.
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| 47 |
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| 49 |
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| 51 |
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6.
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| 52 |
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6p8z/6p8z_input_conf_2.sdf
CHANGED
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6p8z/6p8z_input_conf_4.sdf
CHANGED
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| 20 |
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| 21 |
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| 40 |
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| 14 |
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| 15 |
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| 16 |
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| 32 |
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| 33 |
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| 36 |
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| 40 |
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| 42 |
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6p8z/6p8z_input_conf_6.sdf
CHANGED
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 21 |
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| 22 |
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| 23 |
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|
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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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| 45 |
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CHANGED
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| 23 |
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| 27 |
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| 30 |
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| 33 |
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| 16 |
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6pgo/6pgo_input_conf_0.sdf
CHANGED
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| 23 |
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| 36 |
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|
| 38 |
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| 40 |
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6pgo/6pgo_input_conf_2.sdf
CHANGED
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| 16 |
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| 24 |
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| 30 |
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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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| 43 |
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6pgo/6pgo_input_conf_3.sdf
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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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| 21 |
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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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| 35 |
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| 36 |
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| 37 |
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|
| 39 |
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|
| 40 |
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| 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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| 54 |
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| 55 |
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6pgo/6pgo_input_conf_4.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 |
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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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-4.
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
-
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|
| 38 |
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-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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|
| 45 |
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| 46 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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6pgo/6pgo_input_conf_5.sdf
CHANGED
|
@@ -2,65 +2,65 @@
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|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
59 63 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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|
| 6 |
-
6.
|
| 7 |
-
6.
|
| 8 |
-
7.
|
| 9 |
-
4.
|
| 10 |
-
3.
|
| 11 |
-
2.
|
| 12 |
-
2.
|
| 13 |
-
3.
|
| 14 |
-
4.
|
| 15 |
-
1.
|
| 16 |
-
1.
|
| 17 |
-
|
| 18 |
-
-1.
|
| 19 |
-
-2.
|
| 20 |
-
-
|
| 21 |
-
-
|
| 22 |
-
-4.
|
| 23 |
-
-3.
|
| 24 |
-
-2.
|
| 25 |
-
-1.
|
| 26 |
-
-2.
|
| 27 |
-
-2.
|
| 28 |
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-1.
|
| 29 |
-
-1.
|
| 30 |
-
-0.
|
| 31 |
-
-0.
|
| 32 |
-
-4.
|
| 33 |
-
-
|
| 34 |
-
-4.
|
| 35 |
-
-6.
|
| 36 |
-
-6.
|
| 37 |
-
-
|
| 38 |
-
-4.
|
| 39 |
-
-
|
| 40 |
-
8.
|
| 41 |
-
8.
|
| 42 |
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8.
|
| 43 |
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6.
|
| 44 |
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6.
|
| 45 |
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|
| 46 |
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| 47 |
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| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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| 54 |
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| 55 |
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-
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| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 63 |
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| 40 |
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6pgp/6pgp_input_conf_0.sdf
CHANGED
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| 2 |
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| 4 |
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| 19 |
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| 20 |
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| 22 |
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| 23 |
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4.
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| 24 |
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| 25 |
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| 27 |
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| 28 |
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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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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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-
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 63 |
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| 28 |
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| 30 |
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| 36 |
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| 44 |
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| 45 |
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| 48 |
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| 49 |
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6pgp/6pgp_input_conf_2.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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-
|
| 8 |
-
-
|
| 9 |
-
-5.
|
| 10 |
-
-5.
|
| 11 |
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-4.
|
| 12 |
-
-3.
|
| 13 |
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-
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
-1.
|
| 17 |
-
-
|
| 18 |
-
-1.
|
| 19 |
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0.
|
| 20 |
-
1.
|
| 21 |
-
2.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
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-
|
| 25 |
-
4.
|
| 26 |
-
5.
|
| 27 |
-
6.
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
8.
|
| 31 |
-
0.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-2.
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-3.
|
| 47 |
-
-2.
|
| 48 |
-
-3.
|
| 49 |
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-
|
| 50 |
-
-
|
| 51 |
-
-6.
|
| 52 |
-
-6.
|
| 53 |
-
-5.
|
| 54 |
-
-2.
|
| 55 |
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-2.
|
| 56 |
-
3.
|
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-
2.
|
| 58 |
-
4.
|
| 59 |
-
|
| 60 |
-
2.
|
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CHANGED
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|
| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 18 |
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| 22 |
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| 27 |
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|
| 28 |
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|
| 30 |
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|
| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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|
| 36 |
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| 37 |
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6pgp/6pgp_input_conf_4.sdf
CHANGED
|
@@ -2,75 +2,75 @@
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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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-3.
|
| 7 |
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-
|
| 8 |
-
-
|
| 9 |
-
-
|
| 10 |
-
-5.
|
| 11 |
-
-4.
|
| 12 |
-
-3.
|
| 13 |
-
-
|
| 14 |
-
-1.
|
| 15 |
-
-
|
| 16 |
-
-1.
|
| 17 |
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-
|
| 18 |
-
-
|
| 19 |
-
0.
|
| 20 |
-
1.
|
| 21 |
-
2.
|
| 22 |
-
3.
|
| 23 |
-
4.
|
| 24 |
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|
| 25 |
-
4.
|
| 26 |
-
5.
|
| 27 |
-
6.
|
| 28 |
-
|
| 29 |
-
6.
|
| 30 |
-
8.
|
| 31 |
-
0.
|
| 32 |
-
|
| 33 |
-
|
| 34 |
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-2.
|
| 38 |
-
-1.
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-3.
|
| 46 |
-
-
|
| 47 |
-
-2.
|
| 48 |
-
-
|
| 49 |
-
-3.
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-6.
|
| 53 |
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-
|
| 54 |
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-2.
|
| 55 |
-
-2.
|
| 56 |
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3.
|
| 57 |
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|
| 58 |
-
|
| 59 |
-
|
| 60 |
-
2.
|
| 61 |
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|
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4.
|
| 63 |
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|
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6.
|
| 65 |
-
6.
|
| 66 |
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|
| 67 |
-
8.
|
| 68 |
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8.
|
| 69 |
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|
| 70 |
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-3.
|
| 71 |
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-
|
| 72 |
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-
|
| 73 |
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-
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| 74 |
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| 75 |
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| 76 |
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| 2 |
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| 3 |
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| 11 |
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| 13 |
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| 14 |
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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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| 35 |
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| 36 |
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| 39 |
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| 43 |
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| 47 |
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| 49 |
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6pgp/6pgp_input_conf_6.sdf
CHANGED
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| 2 |
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| 3 |
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| 4 |
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| 6 |
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|
| 7 |
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| 8 |
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-3.
|
| 9 |
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-
|
| 10 |
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-5.
|
| 11 |
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|
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-3.
|
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|
| 14 |
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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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0.
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| 20 |
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1.
|
| 21 |
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2.
|
| 22 |
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3.
|
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4.
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5.
|
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| 28 |
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6.
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| 30 |
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| 31 |
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0.
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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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-
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| 40 |
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| 41 |
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| 42 |
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-
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| 43 |
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| 44 |
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-
|
| 45 |
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|
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-2.
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|
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| 50 |
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-
|
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-
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|
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3.
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6.
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CHANGED
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| 35 |
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| 40 |
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6pgp/6pgp_input_conf_9.sdf
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|
| 10 |
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|
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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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| 19 |
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| 20 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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| 33 |
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|
| 34 |
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|
| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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| 45 |
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| 46 |
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| 47 |
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| 51 |
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| 53 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 60 |
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6pka/6pka_input_conf_0.sdf
CHANGED
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@@ -2,111 +2,111 @@
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
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-
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|
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1.
|
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|
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| 36 |
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-
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-5.
|
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|
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|
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|
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|
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|
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|
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|
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-
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|
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|
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9.
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4.
|
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|
| 89 |
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-
|
| 90 |
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-
|
| 91 |
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|
| 93 |
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-
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-
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|
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|
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|
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|
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12 1 1 0
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|
@@ -187,14 +187,14 @@
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| 187 |
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| 188 |
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| 190 |
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31 77 1
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| 193 |
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| 198 |
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| 200 |
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@@ -204,12 +204,12 @@
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| 204 |
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| 205 |
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| 206 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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54 99 1 0
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| 215 |
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@@ -217,7 +217,7 @@
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| 217 |
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| 218 |
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| 219 |
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| 220 |
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57105 1
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| 221 |
M END
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| 222 |
> <_TriposChargeType> (1)
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| 223 |
GAST_HUCK
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| 2 |
RDKit 3D
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| 105 |
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| 109 |
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-1.0876 -2.3500 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 110 |
1 2 2 0
|
| 111 |
1 3 1 0
|
| 112 |
12 1 1 0
|
|
|
|
| 187 |
20 72 1 0
|
| 188 |
21 73 1 0
|
| 189 |
24 74 1 0
|
| 190 |
+
25 75 1 6
|
| 191 |
28 76 1 0
|
| 192 |
+
31 77 1 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
|
| 196 |
36 81 1 0
|
| 197 |
+
40 82 1 1
|
| 198 |
41 83 1 0
|
| 199 |
41 84 1 0
|
| 200 |
42 85 1 0
|
|
|
|
| 204 |
44 89 1 0
|
| 205 |
44 90 1 0
|
| 206 |
45 91 1 0
|
| 207 |
+
46 92 1 1
|
| 208 |
49 93 1 0
|
| 209 |
49 94 1 0
|
| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
+
53 97 1 1
|
| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
|
| 215 |
55100 1 0
|
|
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
+
57105 1 6
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
|
| 223 |
GAST_HUCK
|
6pka/6pka_input_conf_1.sdf
CHANGED
|
@@ -2,111 +2,111 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
105111 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
7.
|
| 10 |
-
8.
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
6.
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
-
|
| 31 |
-
-
|
| 32 |
-
-
|
| 33 |
-
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-3.
|
| 38 |
-
-2.
|
| 39 |
-
-2.
|
| 40 |
-
-1.
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-
|
| 45 |
-
-
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-4.
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-1.
|
| 55 |
-
-
|
| 56 |
-
-0.
|
| 57 |
-
-2.
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-
|
| 61 |
-
-
|
| 62 |
-
-1.
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
8.
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
4.
|
| 72 |
-
|
| 73 |
-
|
| 74 |
-
2.
|
| 75 |
-
6.
|
| 76 |
-
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
-
|
| 83 |
-
|
| 84 |
-
-2.
|
| 85 |
-
-0.
|
| 86 |
-
-
|
| 87 |
-
-
|
| 88 |
-
-
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-5.
|
| 98 |
-
-
|
| 99 |
-
-4.
|
| 100 |
-
0.
|
| 101 |
-
-
|
| 102 |
-
-
|
| 103 |
-
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-
|
| 107 |
-
-
|
| 108 |
-
-
|
| 109 |
-
-
|
| 110 |
1 2 2 0
|
| 111 |
1 3 1 0
|
| 112 |
12 1 1 0
|
|
@@ -180,21 +180,21 @@
|
|
| 180 |
9 65 1 0
|
| 181 |
10 66 1 0
|
| 182 |
12 67 1 0
|
| 183 |
-
16 68 1
|
| 184 |
17 69 1 0
|
| 185 |
17 70 1 0
|
| 186 |
19 71 1 0
|
| 187 |
20 72 1 0
|
| 188 |
21 73 1 0
|
| 189 |
24 74 1 0
|
| 190 |
-
25 75 1
|
| 191 |
28 76 1 0
|
| 192 |
-
31 77 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
|
| 196 |
36 81 1 0
|
| 197 |
-
40 82 1
|
| 198 |
41 83 1 0
|
| 199 |
41 84 1 0
|
| 200 |
42 85 1 0
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|
@@ -204,12 +204,12 @@
|
|
| 204 |
44 89 1 0
|
| 205 |
44 90 1 0
|
| 206 |
45 91 1 0
|
| 207 |
-
46 92 1
|
| 208 |
49 93 1 0
|
| 209 |
49 94 1 0
|
| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
-
53 97 1
|
| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
|
| 215 |
55100 1 0
|
|
@@ -217,7 +217,7 @@
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
-
57105 1
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
|
| 223 |
GAST_HUCK
|
|
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
105111 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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4.3929 -1.0049 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8267 -0.7021 -1.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5514 -1.7265 -0.8032 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.3881 -2.2085 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3823 -3.1226 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.2447 -3.6652 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1374 -3.2874 -3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0898 -3.8415 -4.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1610 -2.3586 -4.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2848 -1.8293 -3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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1.4740 -0.7893 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8968 -0.6470 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3758 -1.9163 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7734 4.3340 3.1912 F 0 0 0 0 0 0 0 0 0 0 0 0
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7.1686 3.4343 -0.7556 F 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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2.6607 0.1361 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 21 |
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2.7137 1.5270 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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3.8527 2.3812 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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6.0155 3.8935 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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3.7820 2.9918 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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5.0108 2.5351 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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4.8614 3.7398 1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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6.0675 3.2959 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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0.5250 -0.2883 -0.8144 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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-0.5993 -1.1440 -1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 30 |
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| 35 |
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| 36 |
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-2.8893 1.8585 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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-3.5684 0.8412 -1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 180 |
9 65 1 0
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| 181 |
10 66 1 0
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| 182 |
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| 183 |
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16 68 1 1
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| 184 |
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| 185 |
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| 186 |
19 71 1 0
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| 187 |
20 72 1 0
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| 188 |
21 73 1 0
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| 189 |
24 74 1 0
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| 190 |
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25 75 1 6
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| 191 |
28 76 1 0
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| 192 |
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31 77 1 1
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| 193 |
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| 194 |
34 79 1 0
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| 195 |
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| 196 |
36 81 1 0
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| 197 |
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40 82 1 1
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| 198 |
41 83 1 0
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| 199 |
41 84 1 0
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| 200 |
42 85 1 0
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|
|
|
| 204 |
44 89 1 0
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| 205 |
44 90 1 0
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| 206 |
45 91 1 0
|
| 207 |
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46 92 1 1
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| 208 |
49 93 1 0
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| 209 |
49 94 1 0
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| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
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53 97 1 1
|
| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
|
| 215 |
55100 1 0
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|
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
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57105 1 6
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
|
| 223 |
GAST_HUCK
|
6pka/6pka_input_conf_2.sdf
CHANGED
|
@@ -2,111 +2,111 @@
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| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
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| 5 |
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4.
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| 6 |
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| 7 |
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|
| 8 |
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|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
7.
|
| 14 |
-
6.
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
1.
|
| 18 |
-
|
| 19 |
-
8.
|
| 20 |
-
3.
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
6.
|
| 26 |
-
|
| 27 |
-
7.
|
| 28 |
-
1.
|
| 29 |
-
-0.
|
| 30 |
-
-0.
|
| 31 |
-
|
| 32 |
-
-
|
| 33 |
-
-2.
|
| 34 |
-
-1.
|
| 35 |
-
-
|
| 36 |
-
-2.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-2.
|
| 40 |
-
-2.
|
| 41 |
-
-5.
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-4.
|
| 45 |
-
-5.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-6.
|
| 54 |
-
-
|
| 55 |
-
-4.
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-
|
| 59 |
-
-
|
| 60 |
-
-
|
| 61 |
-
-4.
|
| 62 |
-
-
|
| 63 |
-
|
| 64 |
-
|
| 65 |
-
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
|
| 73 |
-
3.
|
| 74 |
-
|
| 75 |
-
|
| 76 |
-
|
| 77 |
-
6.
|
| 78 |
-
1.
|
| 79 |
-
-0.
|
| 80 |
-
-
|
| 81 |
-
-
|
| 82 |
-
-
|
| 83 |
-
-3.
|
| 84 |
-
-
|
| 85 |
-
-
|
| 86 |
-
-
|
| 87 |
-
-5.
|
| 88 |
-
-
|
| 89 |
-
-5.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-6.
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-
|
| 100 |
-
-
|
| 101 |
-
-
|
| 102 |
-
-2.
|
| 103 |
-
-
|
| 104 |
-
-
|
| 105 |
-
-5.
|
| 106 |
-
-
|
| 107 |
-
-5.
|
| 108 |
-
-3.
|
| 109 |
-
-4.
|
| 110 |
1 2 2 0
|
| 111 |
1 3 1 0
|
| 112 |
12 1 1 0
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|
@@ -180,7 +180,7 @@
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|
| 180 |
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16 68 1
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| 43 |
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1 2 2 0
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| 112 |
12 1 1 0
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| 187 |
20 72 1 0
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| 188 |
21 73 1 0
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| 189 |
24 74 1 0
|
| 190 |
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25 75 1 6
|
| 191 |
28 76 1 0
|
| 192 |
+
31 77 1 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
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|
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|
| 204 |
44 89 1 0
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| 205 |
44 90 1 0
|
| 206 |
45 91 1 0
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| 207 |
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46 92 1 1
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| 208 |
49 93 1 0
|
| 209 |
49 94 1 0
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| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
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53 97 1 1
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| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
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| 215 |
55100 1 0
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|
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
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| 219 |
56104 1 0
|
| 220 |
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57105 1 6
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| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
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| 223 |
GAST_HUCK
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6pka/6pka_input_conf_4.sdf
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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 |
-
|
| 17 |
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|
| 18 |
-
1.
|
| 19 |
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6.
|
| 20 |
-
|
| 21 |
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|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
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4.
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
0.
|
| 29 |
-
-0.
|
| 30 |
-
-
|
| 31 |
-
|
| 32 |
-
-0.
|
| 33 |
-
|
| 34 |
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|
| 35 |
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|
| 36 |
-
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|
| 37 |
-
-
|
| 38 |
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-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-6.
|
| 42 |
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-4.
|
| 43 |
-
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|
| 44 |
-
-
|
| 45 |
-
-6.
|
| 46 |
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-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-5.
|
| 50 |
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|
| 51 |
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-
|
| 52 |
-
-4.
|
| 53 |
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|
| 54 |
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-1.
|
| 55 |
-
-
|
| 56 |
-
-0.
|
| 57 |
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|
| 58 |
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-2.
|
| 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 |
-
|
| 68 |
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|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
|
| 72 |
-
3.
|
| 73 |
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2.
|
| 74 |
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|
| 75 |
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|
| 76 |
-
1.
|
| 77 |
-
|
| 78 |
-
|
| 79 |
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-
|
| 80 |
-
0.
|
| 81 |
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-2.
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| 82 |
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-
|
| 83 |
-
-
|
| 84 |
-
-
|
| 85 |
-
|
| 86 |
-
-
|
| 87 |
-
-7.
|
| 88 |
-
-6.
|
| 89 |
-
-
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-
|
| 96 |
-
-
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-3.
|
| 100 |
-
-0.
|
| 101 |
-
-2.
|
| 102 |
-
-
|
| 103 |
-
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-2.
|
| 107 |
-
-
|
| 108 |
-
-
|
| 109 |
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-
|
| 110 |
1 2 2 0
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| 111 |
1 3 1 0
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12 1 1 0
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|
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| 180 |
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| 181 |
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| 182 |
12 67 1 0
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16 68 1
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25 75 1
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28 76 1 0
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31 77 1
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| 193 |
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| 194 |
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| 196 |
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40 82 1
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49 94 1 0
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53 97 1
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54 99 1 0
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55100 1 0
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56102 1 0
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| 218 |
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> <_TriposChargeType> (1)
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GAST_HUCK
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| 111 |
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| 180 |
9 65 1 0
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| 181 |
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| 182 |
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| 183 |
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16 68 1 1
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| 188 |
21 73 1 0
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| 189 |
24 74 1 0
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| 190 |
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25 75 1 6
|
| 191 |
28 76 1 0
|
| 192 |
+
31 77 1 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
|
| 196 |
36 81 1 0
|
| 197 |
+
40 82 1 1
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| 198 |
41 83 1 0
|
| 199 |
41 84 1 0
|
| 200 |
42 85 1 0
|
|
|
|
| 209 |
49 94 1 0
|
| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
+
53 97 1 1
|
| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
|
| 215 |
55100 1 0
|
|
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
+
57105 1 6
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
|
| 223 |
GAST_HUCK
|
6pka/6pka_input_conf_5.sdf
CHANGED
|
@@ -2,111 +2,111 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
105111 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
|
| 6 |
-
|
| 7 |
-
|
| 8 |
-
|
| 9 |
-
|
| 10 |
-
|
| 11 |
-
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
|
| 15 |
-
|
| 16 |
-
|
| 17 |
-
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
3.
|
| 21 |
-
3.
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
2.
|
| 25 |
-
|
| 26 |
-
2.
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
-0.
|
| 31 |
-
|
| 32 |
-
-
|
| 33 |
-
-
|
| 34 |
-
-
|
| 35 |
-
-2.
|
| 36 |
-
-3.
|
| 37 |
-
-
|
| 38 |
-
-
|
| 39 |
-
-
|
| 40 |
-
-
|
| 41 |
-
-
|
| 42 |
-
-4.
|
| 43 |
-
-
|
| 44 |
-
-5.
|
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CHANGED
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| 2 |
RDKit 3D
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| 4 |
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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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|
| 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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| 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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-4.
|
| 39 |
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-3.
|
| 40 |
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-2.
|
| 41 |
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|
| 42 |
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|
| 43 |
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-
|
| 44 |
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-5.
|
| 45 |
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|
| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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| 50 |
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-5.0008 -4.1091 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9213 -6.0625 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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-4.1110 -5.0751 0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 63 |
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5.8609 -1.8535 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 64 |
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6.4407 -0.3114 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3510 -0.9154 4.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5540 -1.9645 4.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0037 -3.6516 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1696 -3.0170 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6300 -3.7600 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 70 |
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7.7245 -3.1363 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9488 -1.2543 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 72 |
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2.3856 0.4724 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 73 |
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2.3205 2.5198 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 74 |
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3.8997 2.3143 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4873 2.1676 -5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8638 1.6593 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9730 2.2877 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2859 0.8898 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 93 |
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| 94 |
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| 96 |
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| 97 |
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-6.9769 -0.1004 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 99 |
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-5.8098 -0.9546 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 100 |
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-1.2696 -3.6132 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 101 |
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-3.1365 -2.0006 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 102 |
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-2.2145 -4.5756 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 103 |
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-3.6696 -4.0712 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 104 |
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-6.0725 -4.2416 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 105 |
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-4.8191 -4.2219 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 106 |
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-5.5719 -5.5450 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 107 |
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-4.2560 -6.7254 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 108 |
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-5.5526 -6.6857 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 109 |
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-3.4879 -5.6534 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 110 |
1 2 2 0
|
| 111 |
1 3 1 0
|
| 112 |
12 1 1 0
|
|
|
|
| 187 |
20 72 1 0
|
| 188 |
21 73 1 0
|
| 189 |
24 74 1 0
|
| 190 |
+
25 75 1 6
|
| 191 |
28 76 1 0
|
| 192 |
+
31 77 1 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
|
| 196 |
36 81 1 0
|
| 197 |
+
40 82 1 1
|
| 198 |
41 83 1 0
|
| 199 |
41 84 1 0
|
| 200 |
42 85 1 0
|
|
|
|
| 204 |
44 89 1 0
|
| 205 |
44 90 1 0
|
| 206 |
45 91 1 0
|
| 207 |
+
46 92 1 1
|
| 208 |
49 93 1 0
|
| 209 |
49 94 1 0
|
| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
|
| 212 |
+
53 97 1 1
|
| 213 |
54 98 1 0
|
| 214 |
54 99 1 0
|
| 215 |
55100 1 0
|
|
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
+
57105 1 6
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
|
| 223 |
GAST_HUCK
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6pka/6pka_input_conf_8.sdf
CHANGED
|
@@ -2,111 +2,111 @@
|
|
| 2 |
RDKit 3D
|
| 3 |
|
| 4 |
105111 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
-
5.
|
| 6 |
-
5.
|
| 7 |
-
6.
|
| 8 |
-
|
| 9 |
-
8.
|
| 10 |
-
9.
|
| 11 |
-
10.
|
| 12 |
-
|
| 13 |
-
|
| 14 |
-
8.
|
| 15 |
-
2.
|
| 16 |
-
4.
|
| 17 |
-
2.
|
| 18 |
-
|
| 19 |
-
|
| 20 |
-
3.
|
| 21 |
-
2.
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
1.
|
| 29 |
-
0.
|
| 30 |
-
-0.
|
| 31 |
-
-0.
|
| 32 |
-
-0.
|
| 33 |
-
-1.
|
| 34 |
-
-
|
| 35 |
-
-
|
| 36 |
-
-
|
| 37 |
-
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
-
|
| 42 |
-
-
|
| 43 |
-
-
|
| 44 |
-
-4.
|
| 45 |
-
-5.
|
| 46 |
-
-
|
| 47 |
-
-
|
| 48 |
-
-
|
| 49 |
-
-
|
| 50 |
-
-5.
|
| 51 |
-
-
|
| 52 |
-
-
|
| 53 |
-
-
|
| 54 |
-
-1.
|
| 55 |
-
-
|
| 56 |
-
-
|
| 57 |
-
-
|
| 58 |
-
-2.
|
| 59 |
-
-4.
|
| 60 |
-
-
|
| 61 |
-
-3.
|
| 62 |
-
-0.
|
| 63 |
-
6.
|
| 64 |
-
|
| 65 |
-
10.
|
| 66 |
-
|
| 67 |
-
|
| 68 |
-
12.
|
| 69 |
-
|
| 70 |
-
|
| 71 |
-
4.
|
| 72 |
-
3.
|
| 73 |
-
|
| 74 |
-
1.
|
| 75 |
-
|
| 76 |
-
3.
|
| 77 |
-
|
| 78 |
-
|
| 79 |
-
0.
|
| 80 |
-
-
|
| 81 |
-
|
| 82 |
-
|
| 83 |
-
-
|
| 84 |
-
|
| 85 |
-
|
| 86 |
-
-4.
|
| 87 |
-
-5.
|
| 88 |
-
-
|
| 89 |
-
-4.
|
| 90 |
-
-
|
| 91 |
-
-
|
| 92 |
-
-
|
| 93 |
-
-
|
| 94 |
-
-
|
| 95 |
-
-4.
|
| 96 |
-
-6.
|
| 97 |
-
-
|
| 98 |
-
-
|
| 99 |
-
-
|
| 100 |
-
-1.
|
| 101 |
-
-
|
| 102 |
-
-
|
| 103 |
-
-
|
| 104 |
-
-
|
| 105 |
-
-
|
| 106 |
-
-4.
|
| 107 |
-
-
|
| 108 |
-
-
|
| 109 |
-
-
|
| 110 |
1 2 2 0
|
| 111 |
1 3 1 0
|
| 112 |
12 1 1 0
|
|
@@ -180,21 +180,21 @@
|
|
| 180 |
9 65 1 0
|
| 181 |
10 66 1 0
|
| 182 |
12 67 1 0
|
| 183 |
-
16 68 1
|
| 184 |
17 69 1 0
|
| 185 |
17 70 1 0
|
| 186 |
19 71 1 0
|
| 187 |
20 72 1 0
|
| 188 |
21 73 1 0
|
| 189 |
24 74 1 0
|
| 190 |
-
25 75 1
|
| 191 |
28 76 1 0
|
| 192 |
-
31 77 1
|
| 193 |
34 78 1 0
|
| 194 |
34 79 1 0
|
| 195 |
35 80 1 0
|
| 196 |
36 81 1 0
|
| 197 |
-
40 82 1
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| 198 |
41 83 1 0
|
| 199 |
41 84 1 0
|
| 200 |
42 85 1 0
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|
@@ -204,12 +204,12 @@
|
|
| 204 |
44 89 1 0
|
| 205 |
44 90 1 0
|
| 206 |
45 91 1 0
|
| 207 |
-
46 92 1
|
| 208 |
49 93 1 0
|
| 209 |
49 94 1 0
|
| 210 |
49 95 1 0
|
| 211 |
52 96 1 0
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| 212 |
-
53 97 1
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| 213 |
54 98 1 0
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| 214 |
54 99 1 0
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| 215 |
55100 1 0
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|
@@ -217,7 +217,7 @@
|
|
| 217 |
56102 1 0
|
| 218 |
56103 1 0
|
| 219 |
56104 1 0
|
| 220 |
-
57105 1
|
| 221 |
M END
|
| 222 |
> <_TriposChargeType> (1)
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| 223 |
GAST_HUCK
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| 2 |
RDKit 3D
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| 3 |
|
| 4 |
105111 0 0 0 0 0 0 0 0999 V2000
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5.7662 0.4232 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8381 -0.7927 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7213 1.2741 -1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.7632 1.9754 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3424 0.4177 -3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6180 0.1518 -3.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4132 0.7384 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4411 0.4049 0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9637 0.8140 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0876 -0.2288 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4232 -2.2062 3.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5769 -1.5224 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7584 0.0685 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7474 -2.4867 3.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1453 0.2339 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1473 0.1858 -1.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1510 4.4671 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2257 3.8563 -2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
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GAST_HUCK
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6pka/6pka_input_conf_9.sdf
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|
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|
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|
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| 62 |
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| 71 |
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| 75 |
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| 77 |
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| 83 |
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| 84 |
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| 85 |
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| 87 |
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| 89 |
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| 90 |
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| 91 |
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|
| 92 |
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| 93 |
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-6.
|
| 94 |
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|
| 95 |
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| 98 |
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