Add batch 22
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 7UQ3_O2U/7UQ3_O2U_esmfold_fixed_aligned.pdb +0 -0
- 7UQ3_O2U/7UQ3_O2U_ligand.sdf +30 -0
- 7UQ3_O2U/7UQ3_O2U_protein_fixed.pdb +0 -0
- 7UQ3_O2U/7UQ3_input_conf_0.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_1.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_2.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_3.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_4.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_5.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_6.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_7.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_8.sdf +44 -0
- 7UQ3_O2U/7UQ3_input_conf_9.sdf +44 -0
- 7USH_82V/7USH_82V_esmfold_fixed_aligned.pdb +920 -0
- 7USH_82V/7USH_82V_ligand.sdf +62 -0
- 7USH_82V/7USH_82V_protein_fixed.pdb +920 -0
- 7USH_82V/7USH_input_conf_0.sdf +96 -0
- 7USH_82V/7USH_input_conf_1.sdf +96 -0
- 7USH_82V/7USH_input_conf_2.sdf +96 -0
- 7USH_82V/7USH_input_conf_3.sdf +96 -0
- 7USH_82V/7USH_input_conf_4.sdf +96 -0
- 7USH_82V/7USH_input_conf_5.sdf +96 -0
- 7USH_82V/7USH_input_conf_6.sdf +96 -0
- 7USH_82V/7USH_input_conf_7.sdf +96 -0
- 7USH_82V/7USH_input_conf_8.sdf +96 -0
- 7USH_82V/7USH_input_conf_9.sdf +96 -0
- 7UTW_NAI/7UTW_NAI_esmfold_fixed_aligned.pdb +0 -0
- 7UTW_NAI/7UTW_NAI_ligand.sdf +98 -0
- 7UTW_NAI/7UTW_NAI_protein_fixed.pdb +0 -0
- 7UTW_NAI/7UTW_input_conf_0.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_1.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_2.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_3.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_4.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_5.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_6.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_7.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_8.sdf +156 -0
- 7UTW_NAI/7UTW_input_conf_9.sdf +156 -0
- 7UXS_OJC/7UXS_OJC_esmfold_fixed_aligned.pdb +0 -0
- 7UXS_OJC/7UXS_OJC_ligand.sdf +80 -0
- 7UXS_OJC/7UXS_OJC_protein_fixed.pdb +0 -0
- 7UXS_OJC/7UXS_input_conf_0.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_1.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_2.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_3.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_4.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_5.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_6.sdf +122 -0
- 7UXS_OJC/7UXS_input_conf_7.sdf +122 -0
7UQ3_O2U/7UQ3_O2U_esmfold_fixed_aligned.pdb
ADDED
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7UQ3_O2U/7UQ3_O2U_ligand.sdf
ADDED
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7UQ3_O2U_A_502
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RDKit 3D
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12 12 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
9.1070 141.6290 101.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
+
8.4780 142.3760 100.6170 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 7 |
+
7.0110 142.4880 100.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
+
6.2700 143.1500 99.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
+
9.1830 141.8860 99.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
10.3450 141.2900 99.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
10.2280 141.1090 101.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
+
11.1190 140.5000 102.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
5.0310 143.1270 99.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
6.8800 143.5830 98.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
+
11.3280 140.8750 99.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
+
8.7780 141.5960 102.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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1 2 1 0
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| 18 |
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2 3 1 6
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| 19 |
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3 4 1 0
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2 5 1 0
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5 6 1 0
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6 7 1 0
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1 7 1 0
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7 8 1 0
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| 25 |
+
4 9 1 0
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| 26 |
+
4 10 2 0
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| 27 |
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6 11 2 0
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| 28 |
+
1 12 2 0
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| 29 |
+
M END
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| 30 |
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$$$$
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7UQ3_O2U/7UQ3_O2U_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
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7UQ3_O2U/7UQ3_input_conf_0.sdf
ADDED
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7UQ3_O2U_A_502
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.0218 1.1228 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.1827 0.5383 0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.3229 0.2719 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
+
2.5810 -0.1194 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
+
-0.3685 -0.7208 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
-1.8562 -0.5980 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.1184 0.5617 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
+
-3.4072 0.8292 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
3.6160 -0.2905 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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2.7098 -0.2927 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
+
-2.6786 -1.4391 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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-0.9701 1.9340 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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0.4961 1.2623 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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1.0530 -0.5247 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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1.5402 1.1788 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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-0.0356 -1.6409 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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-0.1035 -0.7514 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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-3.8750 -0.0103 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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4.3714 -0.5360 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
+
1 2 1 0
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| 25 |
+
2 3 1 0
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| 26 |
+
3 4 1 0
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| 27 |
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2 5 1 0
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| 28 |
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5 6 1 0
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| 29 |
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6 7 1 0
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| 30 |
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1 7 1 0
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| 31 |
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7 8 1 0
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| 32 |
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4 9 1 0
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| 33 |
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4 10 2 0
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| 34 |
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6 11 2 0
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| 35 |
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1 12 2 0
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| 36 |
+
2 13 1 1
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| 37 |
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3 14 1 0
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| 38 |
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3 15 1 0
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| 39 |
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5 16 1 0
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| 40 |
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5 17 1 0
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| 41 |
+
8 18 1 0
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| 42 |
+
9 19 1 0
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| 43 |
+
M END
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| 44 |
+
$$$$
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7UQ3_O2U/7UQ3_input_conf_1.sdf
ADDED
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7UQ3_O2U_A_502
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RDKit 3D
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| 3 |
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| 4 |
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19 19 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-0.6236 0.7453 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
+
0.1966 -0.0555 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 7 |
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1.3582 -0.7681 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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2.4710 0.1548 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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| 10 |
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-2.1657 -0.5103 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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-1.9284 0.5901 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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-2.9373 1.1691 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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2.6807 1.1784 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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3.1988 -0.0124 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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-3.2292 -1.0627 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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-0.1978 1.3961 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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0.5407 0.6265 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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1.7967 -1.5122 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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1.0036 -1.2879 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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3.4235 1.6718 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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1 2 1 0
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| 25 |
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2 3 1 0
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| 26 |
+
3 4 1 0
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| 27 |
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2 5 1 0
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| 28 |
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5 6 1 0
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| 29 |
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6 7 1 0
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| 30 |
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1 7 1 0
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| 31 |
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7 8 1 0
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| 32 |
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4 9 1 0
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| 33 |
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4 10 2 0
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| 34 |
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6 11 2 0
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1 12 2 0
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2 13 1 1
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| 37 |
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3 14 1 0
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| 38 |
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3 15 1 0
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| 39 |
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5 16 1 0
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| 40 |
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5 17 1 0
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| 41 |
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8 18 1 0
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| 42 |
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9 19 1 0
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| 43 |
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M END
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| 44 |
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$$$$
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7UQ3_O2U/7UQ3_input_conf_2.sdf
ADDED
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7UQ3_O2U_A_502
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+
RDKit 3D
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| 3 |
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| 4 |
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19 19 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-0.6599 1.2113 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.0930 0.5899 1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 7 |
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1.6013 0.5554 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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1.9864 -0.0900 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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| 10 |
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-1.7531 -0.7556 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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-1.7703 0.4624 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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-2.6480 0.7574 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.3030 0.0145 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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1.2409 -0.6742 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.5109 -1.7000 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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-0.3174 2.2061 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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-0.1101 1.1989 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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1.9842 1.5829 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
+
2.0928 0.0111 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
+
0.0848 -1.6130 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
+
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| 22 |
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-2.1043 1.3349 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
+
3.4313 -0.4260 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
+
1 2 1 0
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| 25 |
+
2 3 1 0
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| 26 |
+
3 4 1 0
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| 27 |
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2 5 1 0
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| 28 |
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5 6 1 0
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| 29 |
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6 7 1 0
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| 30 |
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1 7 1 0
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| 31 |
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7 8 1 0
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| 32 |
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4 9 1 0
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| 33 |
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4 10 2 0
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| 34 |
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6 11 2 0
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| 35 |
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1 12 2 0
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| 36 |
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2 13 1 1
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| 37 |
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3 14 1 0
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| 38 |
+
3 15 1 0
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| 39 |
+
5 16 1 0
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| 40 |
+
5 17 1 0
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| 41 |
+
8 18 1 0
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| 42 |
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9 19 1 0
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| 43 |
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M END
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| 44 |
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$$$$
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7UQ3_O2U/7UQ3_input_conf_3.sdf
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7UQ3_O2U_A_502
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RDKit 3D
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| 4 |
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19 19 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-0.6594 0.7298 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
+
0.1868 -0.0298 0.4833 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.3552 -0.7305 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.4905 0.2265 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8211 -1.0034 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.1685 -0.4874 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.9525 0.6021 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.9829 1.1515 -0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.3017 -0.1932 -1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7296 1.2490 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.2246 -1.0380 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.2633 1.3206 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5257 0.6789 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.7462 -1.5342 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.0386 -1.1614 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.6974 -2.0234 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.7523 -1.0065 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.5128 1.4453 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.9825 0.5091 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5688 1.2398 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2225 0.6131 1.0060 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6991 0.4250 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
+
2.0051 -0.1870 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.5358 -0.6797 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.7476 -0.6254 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.7470 0.5683 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.6804 0.8327 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0007 -0.9119 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.0781 -0.1223 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.5663 -1.5220 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.1680 2.1668 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.1497 1.2861 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.1777 1.4124 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.1865 -0.1866 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0419 -1.5826 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.8510 -0.6969 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.0952 -0.0428 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.3684 -1.2284 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9731 1.0334 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2131 0.5377 0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.2052 -0.1506 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.6029 -0.1557 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.4101 -0.4050 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8771 -0.4429 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.0561 0.3081 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3214 0.5905 -0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6570 -0.4410 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.6260 0.0095 -0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.7137 -1.0311 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.9612 1.9443 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6705 1.3967 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.2501 0.3865 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.9126 -1.1825 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.2880 0.0017 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0020 -1.4177 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.1774 1.4398 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.6186 -0.4552 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6009 0.8499 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.2113 0.0539 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.2775 -0.7598 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.3946 0.0940 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8355 -0.8407 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.1264 -0.5576 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.8496 0.3259 -0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8461 0.8984 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.8755 0.9695 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8948 -0.0062 -1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.2024 -1.0397 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.2014 1.8098 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6422 0.7376 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.8362 -1.3001 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7276 -1.5006 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.5975 -1.9062 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9512 -0.5644 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.4268 1.7296 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.5804 1.4480 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9990 1.1833 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.1981 0.5692 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.2534 0.2054 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.5560 -0.1641 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.3807 -0.6430 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8529 -0.6279 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.0679 0.3814 -0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.3401 0.7284 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.5261 -0.3904 -1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7676 -0.2798 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.6632 -1.3989 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.0060 2.2336 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5904 1.2936 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.9167 -0.6317 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.4415 1.0647 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.0526 -1.5925 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.2426 -0.5352 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.2138 1.6509 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.3170 -0.6213 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6616 1.2357 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.0962 0.5905 1.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6004 0.5407 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.9491 -0.1051 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.5774 -0.7758 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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-1.7138 -0.7602 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
-1.7552 0.4670 -0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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-2.6314 0.7330 -1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.2366 0.0840 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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1.2017 -0.7657 -1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.4511 -1.7030 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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-0.3019 2.2562 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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-0.0827 1.1958 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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1.9926 1.5646 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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2.1053 -0.0110 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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-0.9760 -0.8840 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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0.0884 -1.6160 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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|
| 23 |
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3.3376 -0.3566 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7UQ3_O2U/7UQ3_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
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|
| 1 |
+
7UQ3_O2U_A_502
|
| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
19 19 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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1.3145 0.2671 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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2.5761 -0.1286 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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3.5957 -0.3366 -1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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2.7203 -0.2729 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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1.5318 1.1722 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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4.3547 -0.5831 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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1 2 1 0
|
| 25 |
+
2 3 1 0
|
| 26 |
+
3 4 1 0
|
| 27 |
+
2 5 1 0
|
| 28 |
+
5 6 1 0
|
| 29 |
+
6 7 1 0
|
| 30 |
+
1 7 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
4 9 1 0
|
| 33 |
+
4 10 2 0
|
| 34 |
+
6 11 2 0
|
| 35 |
+
1 12 2 0
|
| 36 |
+
2 13 1 1
|
| 37 |
+
3 14 1 0
|
| 38 |
+
3 15 1 0
|
| 39 |
+
5 16 1 0
|
| 40 |
+
5 17 1 0
|
| 41 |
+
8 18 1 0
|
| 42 |
+
9 19 1 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
7USH_82V/7USH_82V_esmfold_fixed_aligned.pdb
ADDED
|
@@ -0,0 +1,920 @@
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|
| 1 |
+
ATOM 1 N GLY A 1 -3.019 17.927 -10.967 1.00 0.00 N
|
| 2 |
+
ATOM 2 CA GLY A 1 -2.462 17.166 -12.074 1.00 0.00 C
|
| 3 |
+
ATOM 3 C GLY A 1 -1.303 16.277 -11.663 1.00 0.00 C
|
| 4 |
+
ATOM 4 O GLY A 1 -0.844 16.335 -10.520 1.00 0.00 O
|
| 5 |
+
ATOM 5 N PRO A 2 -0.851 15.255 -12.558 1.00 0.00 N
|
| 6 |
+
ATOM 6 CA PRO A 2 0.190 14.265 -12.265 1.00 0.00 C
|
| 7 |
+
ATOM 7 C PRO A 2 1.483 14.902 -11.761 1.00 0.00 C
|
| 8 |
+
ATOM 8 CB PRO A 2 0.411 13.576 -13.614 1.00 0.00 C
|
| 9 |
+
ATOM 9 O PRO A 2 2.145 14.347 -10.880 1.00 0.00 O
|
| 10 |
+
ATOM 10 CG PRO A 2 -0.895 13.710 -14.329 1.00 0.00 C
|
| 11 |
+
ATOM 11 CD PRO A 2 -1.543 14.997 -13.903 1.00 0.00 C
|
| 12 |
+
ATOM 12 N MET A 3 1.846 16.109 -12.173 1.00 0.00 N
|
| 13 |
+
ATOM 13 CA MET A 3 3.074 16.768 -11.736 1.00 0.00 C
|
| 14 |
+
ATOM 14 C MET A 3 2.953 17.239 -10.291 1.00 0.00 C
|
| 15 |
+
ATOM 15 CB MET A 3 3.405 17.951 -12.646 1.00 0.00 C
|
| 16 |
+
ATOM 16 O MET A 3 3.904 17.125 -9.515 1.00 0.00 O
|
| 17 |
+
ATOM 17 CG MET A 3 4.793 18.526 -12.424 1.00 0.00 C
|
| 18 |
+
ATOM 18 SD MET A 3 5.273 19.729 -13.725 1.00 0.00 S
|
| 19 |
+
ATOM 19 CE MET A 3 4.313 21.174 -13.194 1.00 0.00 C
|
| 20 |
+
ATOM 20 N GLU A 4 1.772 17.836 -9.953 1.00 0.00 N
|
| 21 |
+
ATOM 21 CA GLU A 4 1.543 18.266 -8.577 1.00 0.00 C
|
| 22 |
+
ATOM 22 C GLU A 4 1.539 17.077 -7.621 1.00 0.00 C
|
| 23 |
+
ATOM 23 CB GLU A 4 0.224 19.035 -8.466 1.00 0.00 C
|
| 24 |
+
ATOM 24 O GLU A 4 2.041 17.174 -6.499 1.00 0.00 O
|
| 25 |
+
ATOM 25 CG GLU A 4 0.290 20.453 -9.016 1.00 0.00 C
|
| 26 |
+
ATOM 26 CD GLU A 4 -1.022 21.210 -8.882 1.00 0.00 C
|
| 27 |
+
ATOM 27 OE1 GLU A 4 -2.076 20.565 -8.681 1.00 0.00 O
|
| 28 |
+
ATOM 28 OE2 GLU A 4 -0.995 22.456 -8.979 1.00 0.00 O
|
| 29 |
+
ATOM 29 N GLN A 5 0.992 16.011 -8.019 1.00 0.00 N
|
| 30 |
+
ATOM 30 CA GLN A 5 0.979 14.798 -7.207 1.00 0.00 C
|
| 31 |
+
ATOM 31 C GLN A 5 2.393 14.268 -6.987 1.00 0.00 C
|
| 32 |
+
ATOM 32 CB GLN A 5 0.111 13.723 -7.862 1.00 0.00 C
|
| 33 |
+
ATOM 33 O GLN A 5 2.741 13.854 -5.880 1.00 0.00 O
|
| 34 |
+
ATOM 34 CG GLN A 5 -1.377 14.044 -7.855 1.00 0.00 C
|
| 35 |
+
ATOM 35 CD GLN A 5 -2.211 12.981 -8.545 1.00 0.00 C
|
| 36 |
+
ATOM 36 NE2 GLN A 5 -3.501 12.940 -8.228 1.00 0.00 N
|
| 37 |
+
ATOM 37 OE1 GLN A 5 -1.701 12.205 -9.360 1.00 0.00 O
|
| 38 |
+
ATOM 38 N LEU A 6 3.215 14.286 -8.056 1.00 0.00 N
|
| 39 |
+
ATOM 39 CA LEU A 6 4.575 13.780 -7.902 1.00 0.00 C
|
| 40 |
+
ATOM 40 C LEU A 6 5.407 14.715 -7.033 1.00 0.00 C
|
| 41 |
+
ATOM 41 CB LEU A 6 5.240 13.607 -9.270 1.00 0.00 C
|
| 42 |
+
ATOM 42 O LEU A 6 6.326 14.272 -6.339 1.00 0.00 O
|
| 43 |
+
ATOM 43 CG LEU A 6 4.788 12.402 -10.096 1.00 0.00 C
|
| 44 |
+
ATOM 44 CD1 LEU A 6 5.399 12.458 -11.492 1.00 0.00 C
|
| 45 |
+
ATOM 45 CD2 LEU A 6 5.163 11.101 -9.395 1.00 0.00 C
|
| 46 |
+
ATOM 46 N LYS A 7 5.109 16.028 -7.076 1.00 0.00 N
|
| 47 |
+
ATOM 47 CA LYS A 7 5.744 16.948 -6.136 1.00 0.00 C
|
| 48 |
+
ATOM 48 C LYS A 7 5.390 16.592 -4.696 1.00 0.00 C
|
| 49 |
+
ATOM 49 CB LYS A 7 5.335 18.390 -6.436 1.00 0.00 C
|
| 50 |
+
ATOM 50 O LYS A 7 6.249 16.628 -3.812 1.00 0.00 O
|
| 51 |
+
ATOM 51 CG LYS A 7 6.103 19.431 -5.634 1.00 0.00 C
|
| 52 |
+
ATOM 52 CD LYS A 7 5.663 20.845 -5.990 1.00 0.00 C
|
| 53 |
+
ATOM 53 CE LYS A 7 6.382 21.885 -5.139 1.00 0.00 C
|
| 54 |
+
ATOM 54 NZ LYS A 7 5.943 23.273 -5.473 1.00 0.00 N
|
| 55 |
+
ATOM 55 N HIS A 8 4.113 16.278 -4.465 1.00 0.00 N
|
| 56 |
+
ATOM 56 CA HIS A 8 3.688 15.803 -3.154 1.00 0.00 C
|
| 57 |
+
ATOM 57 C HIS A 8 4.440 14.537 -2.757 1.00 0.00 C
|
| 58 |
+
ATOM 58 CB HIS A 8 2.180 15.544 -3.141 1.00 0.00 C
|
| 59 |
+
ATOM 59 O HIS A 8 4.926 14.426 -1.629 1.00 0.00 O
|
| 60 |
+
ATOM 60 CG HIS A 8 1.668 15.048 -1.826 1.00 0.00 C
|
| 61 |
+
ATOM 61 CD2 HIS A 8 1.366 13.797 -1.405 1.00 0.00 C
|
| 62 |
+
ATOM 62 ND1 HIS A 8 1.408 15.887 -0.764 1.00 0.00 N
|
| 63 |
+
ATOM 63 CE1 HIS A 8 0.966 15.171 0.256 1.00 0.00 C
|
| 64 |
+
ATOM 64 NE2 HIS A 8 0.932 13.900 -0.106 1.00 0.00 N
|
| 65 |
+
ATOM 65 N CYS A 9 4.586 13.582 -3.634 1.00 0.00 N
|
| 66 |
+
ATOM 66 CA CYS A 9 5.326 12.346 -3.405 1.00 0.00 C
|
| 67 |
+
ATOM 67 C CYS A 9 6.775 12.640 -3.030 1.00 0.00 C
|
| 68 |
+
ATOM 68 CB CYS A 9 5.282 11.457 -4.648 1.00 0.00 C
|
| 69 |
+
ATOM 69 O CYS A 9 7.326 12.008 -2.128 1.00 0.00 O
|
| 70 |
+
ATOM 70 SG CYS A 9 3.643 10.793 -5.009 1.00 0.00 S
|
| 71 |
+
ATOM 71 N ASN A 10 7.363 13.593 -3.771 1.00 0.00 N
|
| 72 |
+
ATOM 72 CA ASN A 10 8.731 13.983 -3.443 1.00 0.00 C
|
| 73 |
+
ATOM 73 C ASN A 10 8.833 14.529 -2.022 1.00 0.00 C
|
| 74 |
+
ATOM 74 CB ASN A 10 9.250 15.016 -4.447 1.00 0.00 C
|
| 75 |
+
ATOM 75 O ASN A 10 9.800 14.248 -1.312 1.00 0.00 O
|
| 76 |
+
ATOM 76 CG ASN A 10 10.746 15.233 -4.339 1.00 0.00 C
|
| 77 |
+
ATOM 77 ND2 ASN A 10 11.181 16.473 -4.535 1.00 0.00 N
|
| 78 |
+
ATOM 78 OD1 ASN A 10 11.506 14.296 -4.082 1.00 0.00 O
|
| 79 |
+
ATOM 79 N GLY A 11 7.850 15.299 -1.608 1.00 0.00 N
|
| 80 |
+
ATOM 80 CA GLY A 11 7.800 15.768 -0.233 1.00 0.00 C
|
| 81 |
+
ATOM 81 C GLY A 11 7.713 14.641 0.779 1.00 0.00 C
|
| 82 |
+
ATOM 82 O GLY A 11 8.373 14.682 1.820 1.00 0.00 O
|
| 83 |
+
ATOM 83 N ILE A 12 6.912 13.630 0.465 1.00 0.00 N
|
| 84 |
+
ATOM 84 CA ILE A 12 6.801 12.458 1.325 1.00 0.00 C
|
| 85 |
+
ATOM 85 C ILE A 12 8.158 11.767 1.435 1.00 0.00 C
|
| 86 |
+
ATOM 86 CB ILE A 12 5.738 11.469 0.797 1.00 0.00 C
|
| 87 |
+
ATOM 87 O ILE A 12 8.595 11.416 2.534 1.00 0.00 O
|
| 88 |
+
ATOM 88 CG1 ILE A 12 4.349 12.118 0.813 1.00 0.00 C
|
| 89 |
+
ATOM 89 CG2 ILE A 12 5.747 10.176 1.620 1.00 0.00 C
|
| 90 |
+
ATOM 90 CD1 ILE A 12 3.260 11.265 0.177 1.00 0.00 C
|
| 91 |
+
ATOM 91 N LEU A 13 8.842 11.565 0.309 1.00 0.00 N
|
| 92 |
+
ATOM 92 CA LEU A 13 10.143 10.906 0.274 1.00 0.00 C
|
| 93 |
+
ATOM 93 C LEU A 13 11.164 11.674 1.109 1.00 0.00 C
|
| 94 |
+
ATOM 94 CB LEU A 13 10.640 10.775 -1.167 1.00 0.00 C
|
| 95 |
+
ATOM 95 O LEU A 13 11.900 11.079 1.899 1.00 0.00 O
|
| 96 |
+
ATOM 96 CG LEU A 13 12.024 10.149 -1.353 1.00 0.00 C
|
| 97 |
+
ATOM 97 CD1 LEU A 13 12.074 8.772 -0.701 1.00 0.00 C
|
| 98 |
+
ATOM 98 CD2 LEU A 13 12.375 10.058 -2.834 1.00 0.00 C
|
| 99 |
+
ATOM 99 N LYS A 14 11.191 13.053 1.033 1.00 0.00 N
|
| 100 |
+
ATOM 100 CA LYS A 14 12.092 13.880 1.831 1.00 0.00 C
|
| 101 |
+
ATOM 101 C LYS A 14 11.812 13.714 3.322 1.00 0.00 C
|
| 102 |
+
ATOM 102 CB LYS A 14 11.964 15.351 1.434 1.00 0.00 C
|
| 103 |
+
ATOM 103 O LYS A 14 12.741 13.668 4.131 1.00 0.00 O
|
| 104 |
+
ATOM 104 CG LYS A 14 12.578 15.683 0.082 1.00 0.00 C
|
| 105 |
+
ATOM 105 CD LYS A 14 12.396 17.155 -0.268 1.00 0.00 C
|
| 106 |
+
ATOM 106 CE LYS A 14 13.045 17.497 -1.602 1.00 0.00 C
|
| 107 |
+
ATOM 107 NZ LYS A 14 12.805 18.920 -1.987 1.00 0.00 N
|
| 108 |
+
ATOM 108 N GLU A 15 10.555 13.535 3.580 1.00 0.00 N
|
| 109 |
+
ATOM 109 CA GLU A 15 10.205 13.360 4.986 1.00 0.00 C
|
| 110 |
+
ATOM 110 C GLU A 15 10.664 11.999 5.504 1.00 0.00 C
|
| 111 |
+
ATOM 111 CB GLU A 15 8.696 13.518 5.189 1.00 0.00 C
|
| 112 |
+
ATOM 112 O GLU A 15 11.210 11.901 6.605 1.00 0.00 O
|
| 113 |
+
ATOM 113 CG GLU A 15 8.252 13.379 6.638 1.00 0.00 C
|
| 114 |
+
ATOM 114 CD GLU A 15 6.787 13.729 6.853 1.00 0.00 C
|
| 115 |
+
ATOM 115 OE1 GLU A 15 6.157 14.292 5.930 1.00 0.00 O
|
| 116 |
+
ATOM 116 OE2 GLU A 15 6.268 13.437 7.953 1.00 0.00 O
|
| 117 |
+
ATOM 117 N LEU A 16 10.470 10.924 4.778 1.00 0.00 N
|
| 118 |
+
ATOM 118 CA LEU A 16 10.883 9.589 5.200 1.00 0.00 C
|
| 119 |
+
ATOM 119 C LEU A 16 12.398 9.515 5.362 1.00 0.00 C
|
| 120 |
+
ATOM 120 CB LEU A 16 10.414 8.538 4.190 1.00 0.00 C
|
| 121 |
+
ATOM 121 O LEU A 16 12.902 8.741 6.179 1.00 0.00 O
|
| 122 |
+
ATOM 122 CG LEU A 16 8.902 8.411 3.996 1.00 0.00 C
|
| 123 |
+
ATOM 123 CD1 LEU A 16 8.590 7.342 2.955 1.00 0.00 C
|
| 124 |
+
ATOM 124 CD2 LEU A 16 8.218 8.092 5.321 1.00 0.00 C
|
| 125 |
+
ATOM 125 N LEU A 17 13.096 10.390 4.646 1.00 0.00 N
|
| 126 |
+
ATOM 126 CA LEU A 17 14.555 10.389 4.692 1.00 0.00 C
|
| 127 |
+
ATOM 127 C LEU A 17 15.068 11.394 5.718 1.00 0.00 C
|
| 128 |
+
ATOM 128 CB LEU A 17 15.135 10.709 3.312 1.00 0.00 C
|
| 129 |
+
ATOM 129 O LEU A 17 16.278 11.534 5.905 1.00 0.00 O
|
| 130 |
+
ATOM 130 CG LEU A 17 15.071 9.589 2.273 1.00 0.00 C
|
| 131 |
+
ATOM 131 CD1 LEU A 17 15.323 10.147 0.875 1.00 0.00 C
|
| 132 |
+
ATOM 132 CD2 LEU A 17 16.076 8.492 2.605 1.00 0.00 C
|
| 133 |
+
ATOM 133 N SER A 18 14.175 12.072 6.371 1.00 0.00 N
|
| 134 |
+
ATOM 134 CA SER A 18 14.561 13.151 7.277 1.00 0.00 C
|
| 135 |
+
ATOM 135 C SER A 18 14.995 12.605 8.632 1.00 0.00 C
|
| 136 |
+
ATOM 136 CB SER A 18 13.407 14.136 7.460 1.00 0.00 C
|
| 137 |
+
ATOM 137 O SER A 18 14.667 11.470 8.985 1.00 0.00 O
|
| 138 |
+
ATOM 138 OG SER A 18 12.412 13.593 8.311 1.00 0.00 O
|
| 139 |
+
ATOM 139 N LYS A 19 15.678 13.448 9.382 1.00 0.00 N
|
| 140 |
+
ATOM 140 CA LYS A 19 16.142 13.107 10.724 1.00 0.00 C
|
| 141 |
+
ATOM 141 C LYS A 19 14.968 12.828 11.657 1.00 0.00 C
|
| 142 |
+
ATOM 142 CB LYS A 19 17.010 14.230 11.294 1.00 0.00 C
|
| 143 |
+
ATOM 143 O LYS A 19 15.107 12.089 12.634 1.00 0.00 O
|
| 144 |
+
ATOM 144 CG LYS A 19 18.380 14.344 10.644 1.00 0.00 C
|
| 145 |
+
ATOM 145 CD LYS A 19 19.241 15.394 11.336 1.00 0.00 C
|
| 146 |
+
ATOM 146 CE LYS A 19 20.608 15.520 10.677 1.00 0.00 C
|
| 147 |
+
ATOM 147 NZ LYS A 19 21.450 16.559 11.341 1.00 0.00 N
|
| 148 |
+
ATOM 148 N LYS A 20 13.872 13.350 11.323 1.00 0.00 N
|
| 149 |
+
ATOM 149 CA LYS A 20 12.664 13.190 12.127 1.00 0.00 C
|
| 150 |
+
ATOM 150 C LYS A 20 12.317 11.716 12.311 1.00 0.00 C
|
| 151 |
+
ATOM 151 CB LYS A 20 11.489 13.929 11.484 1.00 0.00 C
|
| 152 |
+
ATOM 152 O LYS A 20 11.854 11.311 13.379 1.00 0.00 O
|
| 153 |
+
ATOM 153 CG LYS A 20 10.200 13.862 12.289 1.00 0.00 C
|
| 154 |
+
ATOM 154 CD LYS A 20 9.074 14.627 11.605 1.00 0.00 C
|
| 155 |
+
ATOM 155 CE LYS A 20 7.778 14.545 12.401 1.00 0.00 C
|
| 156 |
+
ATOM 156 NZ LYS A 20 6.654 15.235 11.701 1.00 0.00 N
|
| 157 |
+
ATOM 157 N HIS A 21 12.549 10.927 11.323 1.00 0.00 N
|
| 158 |
+
ATOM 158 CA HIS A 21 12.111 9.537 11.375 1.00 0.00 C
|
| 159 |
+
ATOM 159 C HIS A 21 13.301 8.583 11.389 1.00 0.00 C
|
| 160 |
+
ATOM 160 CB HIS A 21 11.198 9.217 10.189 1.00 0.00 C
|
| 161 |
+
ATOM 161 O HIS A 21 13.135 7.374 11.220 1.00 0.00 O
|
| 162 |
+
ATOM 162 CG HIS A 21 9.953 10.045 10.151 1.00 0.00 C
|
| 163 |
+
ATOM 163 CD2 HIS A 21 9.527 10.971 9.260 1.00 0.00 C
|
| 164 |
+
ATOM 164 ND1 HIS A 21 8.977 9.967 11.122 1.00 0.00 N
|
| 165 |
+
ATOM 165 CE1 HIS A 21 8.002 10.810 10.827 1.00 0.00 C
|
| 166 |
+
ATOM 166 NE2 HIS A 21 8.312 11.432 9.702 1.00 0.00 N
|
| 167 |
+
ATOM 167 N ALA A 22 14.483 9.121 11.621 1.00 0.00 N
|
| 168 |
+
ATOM 168 CA ALA A 22 15.715 8.344 11.508 1.00 0.00 C
|
| 169 |
+
ATOM 169 C ALA A 22 15.723 7.183 12.499 1.00 0.00 C
|
| 170 |
+
ATOM 170 CB ALA A 22 16.931 9.240 11.733 1.00 0.00 C
|
| 171 |
+
ATOM 171 O ALA A 22 16.286 6.123 12.216 1.00 0.00 O
|
| 172 |
+
ATOM 172 N ALA A 23 15.122 7.329 13.595 1.00 0.00 N
|
| 173 |
+
ATOM 173 CA ALA A 23 15.120 6.310 14.640 1.00 0.00 C
|
| 174 |
+
ATOM 174 C ALA A 23 14.493 5.012 14.138 1.00 0.00 C
|
| 175 |
+
ATOM 175 CB ALA A 23 14.377 6.812 15.875 1.00 0.00 C
|
| 176 |
+
ATOM 176 O ALA A 23 14.830 3.927 14.617 1.00 0.00 O
|
| 177 |
+
ATOM 177 N TYR A 24 13.635 5.036 13.229 1.00 0.00 N
|
| 178 |
+
ATOM 178 CA TYR A 24 13.015 3.804 12.756 1.00 0.00 C
|
| 179 |
+
ATOM 179 C TYR A 24 13.093 3.701 11.238 1.00 0.00 C
|
| 180 |
+
ATOM 180 CB TYR A 24 11.553 3.729 13.210 1.00 0.00 C
|
| 181 |
+
ATOM 181 O TYR A 24 12.661 2.705 10.653 1.00 0.00 O
|
| 182 |
+
ATOM 182 CG TYR A 24 10.761 4.979 12.914 1.00 0.00 C
|
| 183 |
+
ATOM 183 CD1 TYR A 24 10.634 5.988 13.866 1.00 0.00 C
|
| 184 |
+
ATOM 184 CD2 TYR A 24 10.138 5.154 11.683 1.00 0.00 C
|
| 185 |
+
ATOM 185 CE1 TYR A 24 9.904 7.141 13.599 1.00 0.00 C
|
| 186 |
+
ATOM 186 CE2 TYR A 24 9.405 6.303 11.405 1.00 0.00 C
|
| 187 |
+
ATOM 187 OH TYR A 24 8.569 8.428 12.098 1.00 0.00 O
|
| 188 |
+
ATOM 188 CZ TYR A 24 9.294 7.289 12.368 1.00 0.00 C
|
| 189 |
+
ATOM 189 N ALA A 25 13.681 4.675 10.504 1.00 0.00 N
|
| 190 |
+
ATOM 190 CA ALA A 25 13.709 4.642 9.044 1.00 0.00 C
|
| 191 |
+
ATOM 191 C ALA A 25 15.050 4.124 8.532 1.00 0.00 C
|
| 192 |
+
ATOM 192 CB ALA A 25 13.428 6.032 8.475 1.00 0.00 C
|
| 193 |
+
ATOM 193 O ALA A 25 15.154 3.673 7.389 1.00 0.00 O
|
| 194 |
+
ATOM 194 N TRP A 26 16.105 4.091 9.376 1.00 0.00 N
|
| 195 |
+
ATOM 195 CA TRP A 26 17.477 3.894 8.921 1.00 0.00 C
|
| 196 |
+
ATOM 196 C TRP A 26 17.638 2.534 8.248 1.00 0.00 C
|
| 197 |
+
ATOM 197 CB TRP A 26 18.455 4.017 10.093 1.00 0.00 C
|
| 198 |
+
ATOM 198 O TRP A 26 18.429 2.387 7.314 1.00 0.00 O
|
| 199 |
+
ATOM 199 CG TRP A 26 18.277 2.965 11.147 1.00 0.00 C
|
| 200 |
+
ATOM 200 CD1 TRP A 26 17.533 3.063 12.290 1.00 0.00 C
|
| 201 |
+
ATOM 201 CD2 TRP A 26 18.860 1.659 11.158 1.00 0.00 C
|
| 202 |
+
ATOM 202 CE2 TRP A 26 18.425 1.016 12.338 1.00 0.00 C
|
| 203 |
+
ATOM 203 CE3 TRP A 26 19.708 0.968 10.281 1.00 0.00 C
|
| 204 |
+
ATOM 204 NE1 TRP A 26 17.617 1.894 13.010 1.00 0.00 N
|
| 205 |
+
ATOM 205 CH2 TRP A 26 19.640 -0.940 11.790 1.00 0.00 C
|
| 206 |
+
ATOM 206 CZ2 TRP A 26 18.810 -0.286 12.664 1.00 0.00 C
|
| 207 |
+
ATOM 207 CZ3 TRP A 26 20.090 -0.328 10.608 1.00 0.00 C
|
| 208 |
+
ATOM 208 N PRO A 27 16.848 1.420 8.647 1.00 0.00 N
|
| 209 |
+
ATOM 209 CA PRO A 27 17.044 0.150 7.943 1.00 0.00 C
|
| 210 |
+
ATOM 210 C PRO A 27 16.627 0.219 6.476 1.00 0.00 C
|
| 211 |
+
ATOM 211 CB PRO A 27 16.152 -0.823 8.719 1.00 0.00 C
|
| 212 |
+
ATOM 212 O PRO A 27 16.977 -0.665 5.689 1.00 0.00 O
|
| 213 |
+
ATOM 213 CG PRO A 27 16.027 -0.224 10.082 1.00 0.00 C
|
| 214 |
+
ATOM 214 CD PRO A 27 15.977 1.271 9.943 1.00 0.00 C
|
| 215 |
+
ATOM 215 N PHE A 28 15.951 1.293 6.071 1.00 0.00 N
|
| 216 |
+
ATOM 216 CA PHE A 28 15.345 1.347 4.747 1.00 0.00 C
|
| 217 |
+
ATOM 217 C PHE A 28 16.055 2.369 3.867 1.00 0.00 C
|
| 218 |
+
ATOM 218 CB PHE A 28 13.855 1.686 4.849 1.00 0.00 C
|
| 219 |
+
ATOM 219 O PHE A 28 15.652 2.601 2.725 1.00 0.00 O
|
| 220 |
+
ATOM 220 CG PHE A 28 13.072 0.730 5.707 1.00 0.00 C
|
| 221 |
+
ATOM 221 CD1 PHE A 28 12.774 -0.549 5.253 1.00 0.00 C
|
| 222 |
+
ATOM 222 CD2 PHE A 28 12.635 1.110 6.969 1.00 0.00 C
|
| 223 |
+
ATOM 223 CE1 PHE A 28 12.050 -1.436 6.047 1.00 0.00 C
|
| 224 |
+
ATOM 224 CE2 PHE A 28 11.910 0.229 7.768 1.00 0.00 C
|
| 225 |
+
ATOM 225 CZ PHE A 28 11.619 -1.043 7.304 1.00 0.00 C
|
| 226 |
+
ATOM 226 N TYR A 29 17.063 2.983 4.405 1.00 0.00 N
|
| 227 |
+
ATOM 227 CA TYR A 29 17.746 4.047 3.677 1.00 0.00 C
|
| 228 |
+
ATOM 228 C TYR A 29 18.507 3.488 2.481 1.00 0.00 C
|
| 229 |
+
ATOM 229 CB TYR A 29 18.707 4.799 4.603 1.00 0.00 C
|
| 230 |
+
ATOM 230 O TYR A 29 18.561 4.119 1.423 1.00 0.00 O
|
| 231 |
+
ATOM 231 CG TYR A 29 18.018 5.754 5.548 1.00 0.00 C
|
| 232 |
+
ATOM 232 CD1 TYR A 29 16.668 6.064 5.394 1.00 0.00 C
|
| 233 |
+
ATOM 233 CD2 TYR A 29 18.715 6.348 6.594 1.00 0.00 C
|
| 234 |
+
ATOM 234 CE1 TYR A 29 16.030 6.944 6.261 1.00 0.00 C
|
| 235 |
+
ATOM 235 CE2 TYR A 29 18.087 7.230 7.467 1.00 0.00 C
|
| 236 |
+
ATOM 236 OH TYR A 29 16.120 8.393 8.155 1.00 0.00 O
|
| 237 |
+
ATOM 237 CZ TYR A 29 16.746 7.520 7.293 1.00 0.00 C
|
| 238 |
+
ATOM 238 N LYS A 30 19.115 2.313 2.626 1.00 0.00 N
|
| 239 |
+
ATOM 239 CA LYS A 30 19.973 1.689 1.622 1.00 0.00 C
|
| 240 |
+
ATOM 240 C LYS A 30 19.523 0.262 1.325 1.00 0.00 C
|
| 241 |
+
ATOM 241 CB LYS A 30 21.431 1.694 2.084 1.00 0.00 C
|
| 242 |
+
ATOM 242 O LYS A 30 18.791 -0.341 2.113 1.00 0.00 O
|
| 243 |
+
ATOM 243 CG LYS A 30 22.006 3.085 2.305 1.00 0.00 C
|
| 244 |
+
ATOM 244 CD LYS A 30 23.456 3.023 2.767 1.00 0.00 C
|
| 245 |
+
ATOM 245 CE LYS A 30 24.041 4.416 2.963 1.00 0.00 C
|
| 246 |
+
ATOM 246 NZ LYS A 30 25.486 4.362 3.335 1.00 0.00 N
|
| 247 |
+
ATOM 247 N PRO A 31 19.864 -0.187 0.132 1.00 0.00 N
|
| 248 |
+
ATOM 248 CA PRO A 31 19.581 -1.597 -0.145 1.00 0.00 C
|
| 249 |
+
ATOM 249 C PRO A 31 20.117 -2.531 0.939 1.00 0.00 C
|
| 250 |
+
ATOM 250 CB PRO A 31 20.291 -1.845 -1.478 1.00 0.00 C
|
| 251 |
+
ATOM 251 O PRO A 31 21.167 -2.260 1.528 1.00 0.00 O
|
| 252 |
+
ATOM 252 CG PRO A 31 20.395 -0.494 -2.111 1.00 0.00 C
|
| 253 |
+
ATOM 253 CD PRO A 31 20.603 0.525 -1.029 1.00 0.00 C
|
| 254 |
+
ATOM 254 N VAL A 32 19.367 -3.549 1.253 1.00 0.00 N
|
| 255 |
+
ATOM 255 CA VAL A 32 19.814 -4.567 2.198 1.00 0.00 C
|
| 256 |
+
ATOM 256 C VAL A 32 21.086 -5.232 1.678 1.00 0.00 C
|
| 257 |
+
ATOM 257 CB VAL A 32 18.720 -5.630 2.447 1.00 0.00 C
|
| 258 |
+
ATOM 258 O VAL A 32 21.112 -5.745 0.556 1.00 0.00 O
|
| 259 |
+
ATOM 259 CG1 VAL A 32 19.277 -6.797 3.260 1.00 0.00 C
|
| 260 |
+
ATOM 260 CG2 VAL A 32 17.521 -5.004 3.156 1.00 0.00 C
|
| 261 |
+
ATOM 261 N ASP A 33 22.086 -5.096 2.451 1.00 0.00 N
|
| 262 |
+
ATOM 262 CA ASP A 33 23.321 -5.821 2.169 1.00 0.00 C
|
| 263 |
+
ATOM 263 C ASP A 33 23.272 -7.233 2.750 1.00 0.00 C
|
| 264 |
+
ATOM 264 CB ASP A 33 24.527 -5.065 2.727 1.00 0.00 C
|
| 265 |
+
ATOM 265 O ASP A 33 23.739 -7.467 3.868 1.00 0.00 O
|
| 266 |
+
ATOM 266 CG ASP A 33 25.852 -5.596 2.209 1.00 0.00 C
|
| 267 |
+
ATOM 267 OD1 ASP A 33 25.896 -6.739 1.707 1.00 0.00 O
|
| 268 |
+
ATOM 268 OD2 ASP A 33 26.862 -4.865 2.305 1.00 0.00 O
|
| 269 |
+
ATOM 269 N ALA A 34 22.780 -8.168 2.003 1.00 0.00 N
|
| 270 |
+
ATOM 270 CA ALA A 34 22.525 -9.527 2.475 1.00 0.00 C
|
| 271 |
+
ATOM 271 C ALA A 34 23.823 -10.217 2.884 1.00 0.00 C
|
| 272 |
+
ATOM 272 CB ALA A 34 21.811 -10.340 1.398 1.00 0.00 C
|
| 273 |
+
ATOM 273 O ALA A 34 23.863 -10.932 3.889 1.00 0.00 O
|
| 274 |
+
ATOM 274 N SER A 35 24.836 -9.972 2.208 1.00 0.00 N
|
| 275 |
+
ATOM 275 CA SER A 35 26.119 -10.598 2.510 1.00 0.00 C
|
| 276 |
+
ATOM 276 C SER A 35 26.689 -10.081 3.827 1.00 0.00 C
|
| 277 |
+
ATOM 277 CB SER A 35 27.117 -10.348 1.380 1.00 0.00 C
|
| 278 |
+
ATOM 278 O SER A 35 27.126 -10.867 4.670 1.00 0.00 O
|
| 279 |
+
ATOM 279 OG SER A 35 27.406 -8.965 1.259 1.00 0.00 O
|
| 280 |
+
ATOM 280 N ALA A 36 26.708 -8.860 3.995 1.00 0.00 N
|
| 281 |
+
ATOM 281 CA ALA A 36 27.221 -8.266 5.227 1.00 0.00 C
|
| 282 |
+
ATOM 282 C ALA A 36 26.396 -8.706 6.433 1.00 0.00 C
|
| 283 |
+
ATOM 283 CB ALA A 36 27.230 -6.743 5.120 1.00 0.00 C
|
| 284 |
+
ATOM 284 O ALA A 36 26.927 -8.849 7.537 1.00 0.00 O
|
| 285 |
+
ATOM 285 N LEU A 37 25.123 -8.956 6.185 1.00 0.00 N
|
| 286 |
+
ATOM 286 CA LEU A 37 24.237 -9.287 7.296 1.00 0.00 C
|
| 287 |
+
ATOM 287 C LEU A 37 24.146 -10.797 7.486 1.00 0.00 C
|
| 288 |
+
ATOM 288 CB LEU A 37 22.841 -8.705 7.060 1.00 0.00 C
|
| 289 |
+
ATOM 289 O LEU A 37 23.470 -11.271 8.402 1.00 0.00 O
|
| 290 |
+
ATOM 290 CG LEU A 37 22.727 -7.180 7.097 1.00 0.00 C
|
| 291 |
+
ATOM 291 CD1 LEU A 37 21.330 -6.744 6.667 1.00 0.00 C
|
| 292 |
+
ATOM 292 CD2 LEU A 37 23.053 -6.653 8.489 1.00 0.00 C
|
| 293 |
+
ATOM 293 N GLY A 38 24.754 -11.520 6.612 1.00 0.00 N
|
| 294 |
+
ATOM 294 CA GLY A 38 24.720 -12.970 6.717 1.00 0.00 C
|
| 295 |
+
ATOM 295 C GLY A 38 23.367 -13.562 6.368 1.00 0.00 C
|
| 296 |
+
ATOM 296 O GLY A 38 22.979 -14.599 6.909 1.00 0.00 O
|
| 297 |
+
ATOM 297 N LEU A 39 22.581 -12.941 5.556 1.00 0.00 N
|
| 298 |
+
ATOM 298 CA LEU A 39 21.257 -13.391 5.138 1.00 0.00 C
|
| 299 |
+
ATOM 299 C LEU A 39 21.331 -14.135 3.809 1.00 0.00 C
|
| 300 |
+
ATOM 300 CB LEU A 39 20.301 -12.201 5.019 1.00 0.00 C
|
| 301 |
+
ATOM 301 O LEU A 39 20.963 -13.589 2.767 1.00 0.00 O
|
| 302 |
+
ATOM 302 CG LEU A 39 20.187 -11.297 6.247 1.00 0.00 C
|
| 303 |
+
ATOM 303 CD1 LEU A 39 19.247 -10.130 5.960 1.00 0.00 C
|
| 304 |
+
ATOM 304 CD2 LEU A 39 19.707 -12.093 7.454 1.00 0.00 C
|
| 305 |
+
ATOM 305 N HIS A 40 21.616 -15.289 3.804 1.00 0.00 N
|
| 306 |
+
ATOM 306 CA HIS A 40 21.985 -16.056 2.619 1.00 0.00 C
|
| 307 |
+
ATOM 307 C HIS A 40 20.759 -16.395 1.779 1.00 0.00 C
|
| 308 |
+
ATOM 308 CB HIS A 40 22.720 -17.337 3.019 1.00 0.00 C
|
| 309 |
+
ATOM 309 O HIS A 40 20.878 -16.672 0.583 1.00 0.00 O
|
| 310 |
+
ATOM 310 CG HIS A 40 24.003 -17.090 3.747 1.00 0.00 C
|
| 311 |
+
ATOM 311 CD2 HIS A 40 24.393 -17.429 4.999 1.00 0.00 C
|
| 312 |
+
ATOM 312 ND1 HIS A 40 25.061 -16.414 3.181 1.00 0.00 N
|
| 313 |
+
ATOM 313 CE1 HIS A 40 26.051 -16.349 4.056 1.00 0.00 C
|
| 314 |
+
ATOM 314 NE2 HIS A 40 25.672 -16.957 5.167 1.00 0.00 N
|
| 315 |
+
ATOM 315 N ASP A 41 19.574 -16.330 2.372 1.00 0.00 N
|
| 316 |
+
ATOM 316 CA ASP A 41 18.375 -16.696 1.625 1.00 0.00 C
|
| 317 |
+
ATOM 317 C ASP A 41 17.603 -15.454 1.184 1.00 0.00 C
|
| 318 |
+
ATOM 318 CB ASP A 41 17.474 -17.603 2.467 1.00 0.00 C
|
| 319 |
+
ATOM 319 O ASP A 41 16.519 -15.564 0.607 1.00 0.00 O
|
| 320 |
+
ATOM 320 CG ASP A 41 17.014 -16.949 3.758 1.00 0.00 C
|
| 321 |
+
ATOM 321 OD1 ASP A 41 17.570 -15.897 4.141 1.00 0.00 O
|
| 322 |
+
ATOM 322 OD2 ASP A 41 16.089 -17.493 4.400 1.00 0.00 O
|
| 323 |
+
ATOM 323 N TYR A 42 18.099 -14.316 1.490 1.00 0.00 N
|
| 324 |
+
ATOM 324 CA TYR A 42 17.340 -13.088 1.283 1.00 0.00 C
|
| 325 |
+
ATOM 325 C TYR A 42 16.873 -12.973 -0.163 1.00 0.00 C
|
| 326 |
+
ATOM 326 CB TYR A 42 18.179 -11.865 1.660 1.00 0.00 C
|
| 327 |
+
ATOM 327 O TYR A 42 15.680 -12.803 -0.426 1.00 0.00 O
|
| 328 |
+
ATOM 328 CG TYR A 42 17.446 -10.554 1.509 1.00 0.00 C
|
| 329 |
+
ATOM 329 CD1 TYR A 42 16.518 -10.140 2.462 1.00 0.00 C
|
| 330 |
+
ATOM 330 CD2 TYR A 42 17.678 -9.729 0.415 1.00 0.00 C
|
| 331 |
+
ATOM 331 CE1 TYR A 42 15.838 -8.934 2.326 1.00 0.00 C
|
| 332 |
+
ATOM 332 CE2 TYR A 42 17.005 -8.521 0.269 1.00 0.00 C
|
| 333 |
+
ATOM 333 OH TYR A 42 15.418 -6.938 1.089 1.00 0.00 O
|
| 334 |
+
ATOM 334 CZ TYR A 42 16.088 -8.133 1.229 1.00 0.00 C
|
| 335 |
+
ATOM 335 N HIS A 43 17.802 -13.070 -1.107 1.00 0.00 N
|
| 336 |
+
ATOM 336 CA HIS A 43 17.451 -12.828 -2.501 1.00 0.00 C
|
| 337 |
+
ATOM 337 C HIS A 43 16.716 -14.023 -3.100 1.00 0.00 C
|
| 338 |
+
ATOM 338 CB HIS A 43 18.703 -12.517 -3.323 1.00 0.00 C
|
| 339 |
+
ATOM 339 O HIS A 43 16.208 -13.947 -4.221 1.00 0.00 O
|
| 340 |
+
ATOM 340 CG HIS A 43 19.331 -11.203 -2.983 1.00 0.00 C
|
| 341 |
+
ATOM 341 CD2 HIS A 43 20.577 -10.898 -2.547 1.00 0.00 C
|
| 342 |
+
ATOM 342 ND1 HIS A 43 18.653 -10.006 -3.077 1.00 0.00 N
|
| 343 |
+
ATOM 343 CE1 HIS A 43 19.457 -9.022 -2.713 1.00 0.00 C
|
| 344 |
+
ATOM 344 NE2 HIS A 43 20.629 -9.536 -2.387 1.00 0.00 N
|
| 345 |
+
ATOM 345 N ASP A 44 16.684 -15.157 -2.362 1.00 0.00 N
|
| 346 |
+
ATOM 346 CA ASP A 44 15.809 -16.265 -2.731 1.00 0.00 C
|
| 347 |
+
ATOM 347 C ASP A 44 14.354 -15.951 -2.392 1.00 0.00 C
|
| 348 |
+
ATOM 348 CB ASP A 44 16.248 -17.551 -2.029 1.00 0.00 C
|
| 349 |
+
ATOM 349 O ASP A 44 13.438 -16.399 -3.087 1.00 0.00 O
|
| 350 |
+
ATOM 350 CG ASP A 44 17.611 -18.041 -2.485 1.00 0.00 C
|
| 351 |
+
ATOM 351 OD1 ASP A 44 18.030 -17.715 -3.616 1.00 0.00 O
|
| 352 |
+
ATOM 352 OD2 ASP A 44 18.272 -18.761 -1.706 1.00 0.00 O
|
| 353 |
+
ATOM 353 N ILE A 45 14.133 -15.156 -1.390 1.00 0.00 N
|
| 354 |
+
ATOM 354 CA ILE A 45 12.799 -14.838 -0.891 1.00 0.00 C
|
| 355 |
+
ATOM 355 C ILE A 45 12.333 -13.506 -1.478 1.00 0.00 C
|
| 356 |
+
ATOM 356 CB ILE A 45 12.772 -14.782 0.653 1.00 0.00 C
|
| 357 |
+
ATOM 357 O ILE A 45 11.199 -13.393 -1.948 1.00 0.00 O
|
| 358 |
+
ATOM 358 CG1 ILE A 45 13.043 -16.170 1.243 1.00 0.00 C
|
| 359 |
+
ATOM 359 CG2 ILE A 45 11.434 -14.227 1.150 1.00 0.00 C
|
| 360 |
+
ATOM 360 CD1 ILE A 45 13.231 -16.176 2.753 1.00 0.00 C
|
| 361 |
+
ATOM 361 N ILE A 46 13.202 -12.563 -1.406 1.00 0.00 N
|
| 362 |
+
ATOM 362 CA ILE A 46 12.863 -11.238 -1.913 1.00 0.00 C
|
| 363 |
+
ATOM 363 C ILE A 46 13.401 -11.075 -3.333 1.00 0.00 C
|
| 364 |
+
ATOM 364 CB ILE A 46 13.421 -10.123 -0.998 1.00 0.00 C
|
| 365 |
+
ATOM 365 O ILE A 46 14.601 -10.872 -3.530 1.00 0.00 O
|
| 366 |
+
ATOM 366 CG1 ILE A 46 12.918 -10.310 0.437 1.00 0.00 C
|
| 367 |
+
ATOM 367 CG2 ILE A 46 13.039 -8.742 -1.538 1.00 0.00 C
|
| 368 |
+
ATOM 368 CD1 ILE A 46 11.408 -10.469 0.549 1.00 0.00 C
|
| 369 |
+
ATOM 369 N LYS A 47 12.559 -11.064 -4.311 1.00 0.00 N
|
| 370 |
+
ATOM 370 CA LYS A 47 12.963 -11.051 -5.714 1.00 0.00 C
|
| 371 |
+
ATOM 371 C LYS A 47 13.115 -9.622 -6.229 1.00 0.00 C
|
| 372 |
+
ATOM 372 CB LYS A 47 11.952 -11.812 -6.572 1.00 0.00 C
|
| 373 |
+
ATOM 373 O LYS A 47 13.890 -9.369 -7.154 1.00 0.00 O
|
| 374 |
+
ATOM 374 CG LYS A 47 11.861 -13.297 -6.250 1.00 0.00 C
|
| 375 |
+
ATOM 375 CD LYS A 47 13.203 -13.992 -6.433 1.00 0.00 C
|
| 376 |
+
ATOM 376 CE LYS A 47 13.105 -15.484 -6.146 1.00 0.00 C
|
| 377 |
+
ATOM 377 NZ LYS A 47 14.444 -16.144 -6.173 1.00 0.00 N
|
| 378 |
+
ATOM 378 N HIS A 48 12.421 -8.749 -5.573 1.00 0.00 N
|
| 379 |
+
ATOM 379 CA HIS A 48 12.465 -7.346 -5.967 1.00 0.00 C
|
| 380 |
+
ATOM 380 C HIS A 48 12.780 -6.449 -4.774 1.00 0.00 C
|
| 381 |
+
ATOM 381 CB HIS A 48 11.140 -6.925 -6.605 1.00 0.00 C
|
| 382 |
+
ATOM 382 O HIS A 48 11.873 -5.875 -4.168 1.00 0.00 O
|
| 383 |
+
ATOM 383 CG HIS A 48 10.730 -7.785 -7.758 1.00 0.00 C
|
| 384 |
+
ATOM 384 CD2 HIS A 48 9.703 -8.655 -7.898 1.00 0.00 C
|
| 385 |
+
ATOM 385 ND1 HIS A 48 11.420 -7.807 -8.952 1.00 0.00 N
|
| 386 |
+
ATOM 386 CE1 HIS A 48 10.831 -8.655 -9.777 1.00 0.00 C
|
| 387 |
+
ATOM 387 NE2 HIS A 48 9.786 -9.183 -9.162 1.00 0.00 N
|
| 388 |
+
ATOM 388 N PRO A 49 14.054 -6.379 -4.479 1.00 0.00 N
|
| 389 |
+
ATOM 389 CA PRO A 49 14.435 -5.509 -3.363 1.00 0.00 C
|
| 390 |
+
ATOM 390 C PRO A 49 14.137 -4.037 -3.635 1.00 0.00 C
|
| 391 |
+
ATOM 391 CB PRO A 49 15.942 -5.747 -3.231 1.00 0.00 C
|
| 392 |
+
ATOM 392 O PRO A 49 14.183 -3.596 -4.786 1.00 0.00 O
|
| 393 |
+
ATOM 393 CG PRO A 49 16.181 -7.067 -3.889 1.00 0.00 C
|
| 394 |
+
ATOM 394 CD PRO A 49 15.173 -7.241 -4.988 1.00 0.00 C
|
| 395 |
+
ATOM 395 N MET A 50 13.797 -3.286 -2.659 1.00 0.00 N
|
| 396 |
+
ATOM 396 CA MET A 50 13.497 -1.860 -2.733 1.00 0.00 C
|
| 397 |
+
ATOM 397 C MET A 50 13.913 -1.150 -1.448 1.00 0.00 C
|
| 398 |
+
ATOM 398 CB MET A 50 12.007 -1.636 -2.995 1.00 0.00 C
|
| 399 |
+
ATOM 399 O MET A 50 13.910 -1.751 -0.372 1.00 0.00 O
|
| 400 |
+
ATOM 400 CG MET A 50 11.655 -0.198 -3.340 1.00 0.00 C
|
| 401 |
+
ATOM 401 SD MET A 50 12.574 0.419 -4.804 1.00 0.00 S
|
| 402 |
+
ATOM 402 CE MET A 50 11.871 -0.645 -6.095 1.00 0.00 C
|
| 403 |
+
ATOM 403 N ASP A 51 14.333 0.077 -1.538 1.00 0.00 N
|
| 404 |
+
ATOM 404 CA ASP A 51 14.766 0.931 -0.436 1.00 0.00 C
|
| 405 |
+
ATOM 405 C ASP A 51 14.581 2.407 -0.781 1.00 0.00 C
|
| 406 |
+
ATOM 406 CB ASP A 51 16.229 0.653 -0.086 1.00 0.00 C
|
| 407 |
+
ATOM 407 O ASP A 51 14.271 2.750 -1.923 1.00 0.00 O
|
| 408 |
+
ATOM 408 CG ASP A 51 17.192 1.067 -1.184 1.00 0.00 C
|
| 409 |
+
ATOM 409 OD1 ASP A 51 17.708 2.205 -1.148 1.00 0.00 O
|
| 410 |
+
ATOM 410 OD2 ASP A 51 17.435 0.248 -2.098 1.00 0.00 O
|
| 411 |
+
ATOM 411 N LEU A 52 14.793 3.271 0.153 1.00 0.00 N
|
| 412 |
+
ATOM 412 CA LEU A 52 14.469 4.678 -0.051 1.00 0.00 C
|
| 413 |
+
ATOM 413 C LEU A 52 15.487 5.343 -0.973 1.00 0.00 C
|
| 414 |
+
ATOM 414 CB LEU A 52 14.417 5.418 1.288 1.00 0.00 C
|
| 415 |
+
ATOM 415 O LEU A 52 15.153 6.279 -1.701 1.00 0.00 O
|
| 416 |
+
ATOM 416 CG LEU A 52 13.242 5.077 2.206 1.00 0.00 C
|
| 417 |
+
ATOM 417 CD1 LEU A 52 13.341 5.863 3.509 1.00 0.00 C
|
| 418 |
+
ATOM 418 CD2 LEU A 52 11.917 5.358 1.505 1.00 0.00 C
|
| 419 |
+
ATOM 419 N SER A 53 16.773 4.916 -1.000 1.00 0.00 N
|
| 420 |
+
ATOM 420 CA SER A 53 17.737 5.498 -1.929 1.00 0.00 C
|
| 421 |
+
ATOM 421 C SER A 53 17.383 5.164 -3.374 1.00 0.00 C
|
| 422 |
+
ATOM 422 CB SER A 53 19.150 5.005 -1.614 1.00 0.00 C
|
| 423 |
+
ATOM 423 O SER A 53 17.551 5.995 -4.268 1.00 0.00 O
|
| 424 |
+
ATOM 424 OG SER A 53 19.219 3.591 -1.695 1.00 0.00 O
|
| 425 |
+
ATOM 425 N THR A 54 16.906 3.913 -3.594 1.00 0.00 N
|
| 426 |
+
ATOM 426 CA THR A 54 16.438 3.530 -4.922 1.00 0.00 C
|
| 427 |
+
ATOM 427 C THR A 54 15.226 4.363 -5.329 1.00 0.00 C
|
| 428 |
+
ATOM 428 CB THR A 54 16.079 2.034 -4.977 1.00 0.00 C
|
| 429 |
+
ATOM 429 O THR A 54 15.150 4.845 -6.461 1.00 0.00 O
|
| 430 |
+
ATOM 430 CG2 THR A 54 15.560 1.643 -6.357 1.00 0.00 C
|
| 431 |
+
ATOM 431 OG1 THR A 54 17.245 1.257 -4.680 1.00 0.00 O
|
| 432 |
+
ATOM 432 N VAL A 55 14.312 4.556 -4.394 1.00 0.00 N
|
| 433 |
+
ATOM 433 CA VAL A 55 13.135 5.378 -4.657 1.00 0.00 C
|
| 434 |
+
ATOM 434 C VAL A 55 13.564 6.807 -4.981 1.00 0.00 C
|
| 435 |
+
ATOM 435 CB VAL A 55 12.159 5.373 -3.458 1.00 0.00 C
|
| 436 |
+
ATOM 436 O VAL A 55 13.048 7.419 -5.919 1.00 0.00 O
|
| 437 |
+
ATOM 437 CG1 VAL A 55 11.037 6.386 -3.672 1.00 0.00 C
|
| 438 |
+
ATOM 438 CG2 VAL A 55 11.587 3.973 -3.243 1.00 0.00 C
|
| 439 |
+
ATOM 439 N LYS A 56 14.511 7.338 -4.173 1.00 0.00 N
|
| 440 |
+
ATOM 440 CA LYS A 56 15.026 8.686 -4.398 1.00 0.00 C
|
| 441 |
+
ATOM 441 C LYS A 56 15.654 8.810 -5.783 1.00 0.00 C
|
| 442 |
+
ATOM 442 CB LYS A 56 16.049 9.056 -3.323 1.00 0.00 C
|
| 443 |
+
ATOM 443 O LYS A 56 15.404 9.783 -6.498 1.00 0.00 O
|
| 444 |
+
ATOM 444 CG LYS A 56 16.616 10.461 -3.466 1.00 0.00 C
|
| 445 |
+
ATOM 445 CD LYS A 56 17.554 10.805 -2.317 1.00 0.00 C
|
| 446 |
+
ATOM 446 CE LYS A 56 18.136 12.204 -2.467 1.00 0.00 C
|
| 447 |
+
ATOM 447 NZ LYS A 56 19.116 12.277 -3.592 1.00 0.00 N
|
| 448 |
+
ATOM 448 N ARG A 57 16.486 7.820 -6.143 1.00 0.00 N
|
| 449 |
+
ATOM 449 CA ARG A 57 17.111 7.832 -7.461 1.00 0.00 C
|
| 450 |
+
ATOM 450 C ARG A 57 16.061 7.800 -8.567 1.00 0.00 C
|
| 451 |
+
ATOM 451 CB ARG A 57 18.068 6.648 -7.614 1.00 0.00 C
|
| 452 |
+
ATOM 452 O ARG A 57 16.156 8.547 -9.542 1.00 0.00 O
|
| 453 |
+
ATOM 453 CG ARG A 57 18.818 6.627 -8.937 1.00 0.00 C
|
| 454 |
+
ATOM 454 CD ARG A 57 19.802 5.468 -9.010 1.00 0.00 C
|
| 455 |
+
ATOM 455 NE ARG A 57 19.126 4.180 -8.894 1.00 0.00 N
|
| 456 |
+
ATOM 456 NH1 ARG A 57 20.955 3.065 -8.027 1.00 0.00 N
|
| 457 |
+
ATOM 457 NH2 ARG A 57 18.983 1.948 -8.367 1.00 0.00 N
|
| 458 |
+
ATOM 458 CZ ARG A 57 19.689 3.068 -8.430 1.00 0.00 C
|
| 459 |
+
ATOM 459 N LYS A 58 14.994 6.971 -8.424 1.00 0.00 N
|
| 460 |
+
ATOM 460 CA LYS A 58 13.929 6.896 -9.420 1.00 0.00 C
|
| 461 |
+
ATOM 461 C LYS A 58 13.179 8.220 -9.523 1.00 0.00 C
|
| 462 |
+
ATOM 462 CB LYS A 58 12.956 5.766 -9.082 1.00 0.00 C
|
| 463 |
+
ATOM 463 O LYS A 58 12.805 8.645 -10.619 1.00 0.00 O
|
| 464 |
+
ATOM 464 CG LYS A 58 13.526 4.372 -9.299 1.00 0.00 C
|
| 465 |
+
ATOM 465 CD LYS A 58 12.560 3.293 -8.826 1.00 0.00 C
|
| 466 |
+
ATOM 466 CE LYS A 58 11.349 3.184 -9.745 1.00 0.00 C
|
| 467 |
+
ATOM 467 NZ LYS A 58 10.537 1.966 -9.448 1.00 0.00 N
|
| 468 |
+
ATOM 468 N MET A 59 12.956 8.873 -8.378 1.00 0.00 N
|
| 469 |
+
ATOM 469 CA MET A 59 12.302 10.177 -8.350 1.00 0.00 C
|
| 470 |
+
ATOM 470 C MET A 59 13.146 11.224 -9.069 1.00 0.00 C
|
| 471 |
+
ATOM 471 CB MET A 59 12.042 10.617 -6.908 1.00 0.00 C
|
| 472 |
+
ATOM 472 O MET A 59 12.634 11.974 -9.903 1.00 0.00 O
|
| 473 |
+
ATOM 473 CG MET A 59 11.307 11.943 -6.796 1.00 0.00 C
|
| 474 |
+
ATOM 474 SD MET A 59 9.620 11.877 -7.514 1.00 0.00 S
|
| 475 |
+
ATOM 475 CE MET A 59 8.744 10.996 -6.191 1.00 0.00 C
|
| 476 |
+
ATOM 476 N GLU A 60 14.437 11.299 -8.848 1.00 0.00 N
|
| 477 |
+
ATOM 477 CA GLU A 60 15.352 12.274 -9.435 1.00 0.00 C
|
| 478 |
+
ATOM 478 C GLU A 60 15.514 12.045 -10.935 1.00 0.00 C
|
| 479 |
+
ATOM 479 CB GLU A 60 16.716 12.215 -8.744 1.00 0.00 C
|
| 480 |
+
ATOM 480 O GLU A 60 15.654 12.999 -11.703 1.00 0.00 O
|
| 481 |
+
ATOM 481 CG GLU A 60 16.708 12.757 -7.321 1.00 0.00 C
|
| 482 |
+
ATOM 482 CD GLU A 60 18.026 12.544 -6.592 1.00 0.00 C
|
| 483 |
+
ATOM 483 OE1 GLU A 60 18.857 11.736 -7.064 1.00 0.00 O
|
| 484 |
+
ATOM 484 OE2 GLU A 60 18.227 13.191 -5.539 1.00 0.00 O
|
| 485 |
+
ATOM 485 N ASN A 61 15.386 10.770 -11.339 1.00 0.00 N
|
| 486 |
+
ATOM 486 CA ASN A 61 15.530 10.425 -12.749 1.00 0.00 C
|
| 487 |
+
ATOM 487 C ASN A 61 14.206 10.558 -13.497 1.00 0.00 C
|
| 488 |
+
ATOM 488 CB ASN A 61 16.085 9.007 -12.901 1.00 0.00 C
|
| 489 |
+
ATOM 489 O ASN A 61 14.126 10.248 -14.687 1.00 0.00 O
|
| 490 |
+
ATOM 490 CG ASN A 61 17.541 8.903 -12.493 1.00 0.00 C
|
| 491 |
+
ATOM 491 ND2 ASN A 61 17.993 7.687 -12.210 1.00 0.00 N
|
| 492 |
+
ATOM 492 OD1 ASN A 61 18.254 9.908 -12.431 1.00 0.00 O
|
| 493 |
+
ATOM 493 N ARG A 62 13.175 10.941 -12.792 1.00 0.00 N
|
| 494 |
+
ATOM 494 CA ARG A 62 11.843 11.077 -13.371 1.00 0.00 C
|
| 495 |
+
ATOM 495 C ARG A 62 11.359 9.751 -13.949 1.00 0.00 C
|
| 496 |
+
ATOM 496 CB ARG A 62 11.834 12.156 -14.455 1.00 0.00 C
|
| 497 |
+
ATOM 497 O ARG A 62 10.747 9.723 -15.019 1.00 0.00 O
|
| 498 |
+
ATOM 498 CG ARG A 62 12.158 13.550 -13.939 1.00 0.00 C
|
| 499 |
+
ATOM 499 CD ARG A 62 12.067 14.595 -15.042 1.00 0.00 C
|
| 500 |
+
ATOM 500 NE ARG A 62 12.369 15.934 -14.543 1.00 0.00 N
|
| 501 |
+
ATOM 501 NH1 ARG A 62 11.947 17.001 -16.548 1.00 0.00 N
|
| 502 |
+
ATOM 502 NH2 ARG A 62 12.602 18.212 -14.716 1.00 0.00 N
|
| 503 |
+
ATOM 503 CZ ARG A 62 12.305 17.046 -15.270 1.00 0.00 C
|
| 504 |
+
ATOM 504 N ASP A 63 11.626 8.658 -13.306 1.00 0.00 N
|
| 505 |
+
ATOM 505 CA ASP A 63 11.197 7.318 -13.697 1.00 0.00 C
|
| 506 |
+
ATOM 506 C ASP A 63 9.728 7.088 -13.349 1.00 0.00 C
|
| 507 |
+
ATOM 507 CB ASP A 63 12.070 6.258 -13.025 1.00 0.00 C
|
| 508 |
+
ATOM 508 O ASP A 63 9.077 6.216 -13.927 1.00 0.00 O
|
| 509 |
+
ATOM 509 CG ASP A 63 13.506 6.271 -13.517 1.00 0.00 C
|
| 510 |
+
ATOM 510 OD1 ASP A 63 13.786 6.895 -14.564 1.00 0.00 O
|
| 511 |
+
ATOM 511 OD2 ASP A 63 14.366 5.651 -12.854 1.00 0.00 O
|
| 512 |
+
ATOM 512 N TYR A 64 9.213 7.764 -12.378 1.00 0.00 N
|
| 513 |
+
ATOM 513 CA TYR A 64 7.818 7.589 -11.985 1.00 0.00 C
|
| 514 |
+
ATOM 514 C TYR A 64 6.891 8.379 -12.902 1.00 0.00 C
|
| 515 |
+
ATOM 515 CB TYR A 64 7.610 8.022 -10.532 1.00 0.00 C
|
| 516 |
+
ATOM 516 O TYR A 64 7.077 9.584 -13.094 1.00 0.00 O
|
| 517 |
+
ATOM 517 CG TYR A 64 8.330 7.154 -9.530 1.00 0.00 C
|
| 518 |
+
ATOM 518 CD1 TYR A 64 8.112 5.779 -9.487 1.00 0.00 C
|
| 519 |
+
ATOM 519 CD2 TYR A 64 9.229 7.705 -8.624 1.00 0.00 C
|
| 520 |
+
ATOM 520 CE1 TYR A 64 8.772 4.973 -8.564 1.00 0.00 C
|
| 521 |
+
ATOM 521 CE2 TYR A 64 9.896 6.910 -7.697 1.00 0.00 C
|
| 522 |
+
ATOM 522 OH TYR A 64 10.318 4.755 -6.760 1.00 0.00 O
|
| 523 |
+
ATOM 523 CZ TYR A 64 9.661 5.547 -7.676 1.00 0.00 C
|
| 524 |
+
ATOM 524 N ARG A 65 5.862 7.738 -13.397 1.00 0.00 N
|
| 525 |
+
ATOM 525 CA ARG A 65 4.880 8.372 -14.271 1.00 0.00 C
|
| 526 |
+
ATOM 526 C ARG A 65 3.761 9.016 -13.460 1.00 0.00 C
|
| 527 |
+
ATOM 527 CB ARG A 65 4.297 7.353 -15.252 1.00 0.00 C
|
| 528 |
+
ATOM 528 O ARG A 65 3.133 9.975 -13.913 1.00 0.00 O
|
| 529 |
+
ATOM 529 CG ARG A 65 5.324 6.749 -16.197 1.00 0.00 C
|
| 530 |
+
ATOM 530 CD ARG A 65 4.718 5.654 -17.064 1.00 0.00 C
|
| 531 |
+
ATOM 531 NE ARG A 65 4.322 4.495 -16.269 1.00 0.00 N
|
| 532 |
+
ATOM 532 NH1 ARG A 65 3.435 3.318 -18.048 1.00 0.00 N
|
| 533 |
+
ATOM 533 NH2 ARG A 65 3.405 2.415 -15.941 1.00 0.00 N
|
| 534 |
+
ATOM 534 CZ ARG A 65 3.722 3.412 -16.755 1.00 0.00 C
|
| 535 |
+
ATOM 535 N ASP A 66 3.483 8.480 -12.336 1.00 0.00 N
|
| 536 |
+
ATOM 536 CA ASP A 66 2.435 9.019 -11.475 1.00 0.00 C
|
| 537 |
+
ATOM 537 C ASP A 66 2.665 8.626 -10.017 1.00 0.00 C
|
| 538 |
+
ATOM 538 CB ASP A 66 1.059 8.537 -11.939 1.00 0.00 C
|
| 539 |
+
ATOM 539 O ASP A 66 3.603 7.888 -9.709 1.00 0.00 O
|
| 540 |
+
ATOM 540 CG ASP A 66 0.968 7.026 -12.056 1.00 0.00 C
|
| 541 |
+
ATOM 541 OD1 ASP A 66 1.536 6.313 -11.201 1.00 0.00 O
|
| 542 |
+
ATOM 542 OD2 ASP A 66 0.325 6.543 -13.013 1.00 0.00 O
|
| 543 |
+
ATOM 543 N ALA A 67 1.880 9.162 -9.195 1.00 0.00 N
|
| 544 |
+
ATOM 544 CA ALA A 67 1.989 8.930 -7.757 1.00 0.00 C
|
| 545 |
+
ATOM 545 C ALA A 67 1.804 7.452 -7.424 1.00 0.00 C
|
| 546 |
+
ATOM 546 CB ALA A 67 0.965 9.775 -7.001 1.00 0.00 C
|
| 547 |
+
ATOM 547 O ALA A 67 2.378 6.950 -6.456 1.00 0.00 O
|
| 548 |
+
ATOM 548 N GLN A 68 1.020 6.688 -8.189 1.00 0.00 N
|
| 549 |
+
ATOM 549 CA GLN A 68 0.752 5.276 -7.928 1.00 0.00 C
|
| 550 |
+
ATOM 550 C GLN A 68 2.021 4.441 -8.077 1.00 0.00 C
|
| 551 |
+
ATOM 551 CB GLN A 68 -0.334 4.754 -8.869 1.00 0.00 C
|
| 552 |
+
ATOM 552 O GLN A 68 2.273 3.540 -7.274 1.00 0.00 O
|
| 553 |
+
ATOM 553 CG GLN A 68 -1.722 5.303 -8.570 1.00 0.00 C
|
| 554 |
+
ATOM 554 CD GLN A 68 -2.783 4.760 -9.508 1.00 0.00 C
|
| 555 |
+
ATOM 555 NE2 GLN A 68 -4.045 5.058 -9.213 1.00 0.00 N
|
| 556 |
+
ATOM 556 OE1 GLN A 68 -2.473 4.079 -10.490 1.00 0.00 O
|
| 557 |
+
ATOM 557 N GLU A 69 2.821 4.728 -9.104 1.00 0.00 N
|
| 558 |
+
ATOM 558 CA GLU A 69 4.080 4.009 -9.279 1.00 0.00 C
|
| 559 |
+
ATOM 559 C GLU A 69 5.023 4.254 -8.105 1.00 0.00 C
|
| 560 |
+
ATOM 560 CB GLU A 69 4.755 4.420 -10.591 1.00 0.00 C
|
| 561 |
+
ATOM 561 O GLU A 69 5.671 3.325 -7.619 1.00 0.00 O
|
| 562 |
+
ATOM 562 CG GLU A 69 4.063 3.879 -11.834 1.00 0.00 C
|
| 563 |
+
ATOM 563 CD GLU A 69 4.790 4.225 -13.123 1.00 0.00 C
|
| 564 |
+
ATOM 564 OE1 GLU A 69 5.858 4.877 -13.062 1.00 0.00 O
|
| 565 |
+
ATOM 565 OE2 GLU A 69 4.288 3.842 -14.204 1.00 0.00 O
|
| 566 |
+
ATOM 566 N PHE A 70 5.058 5.546 -7.672 1.00 0.00 N
|
| 567 |
+
ATOM 567 CA PHE A 70 5.849 5.894 -6.498 1.00 0.00 C
|
| 568 |
+
ATOM 568 C PHE A 70 5.382 5.111 -5.277 1.00 0.00 C
|
| 569 |
+
ATOM 569 CB PHE A 70 5.768 7.398 -6.219 1.00 0.00 C
|
| 570 |
+
ATOM 570 O PHE A 70 6.189 4.485 -4.588 1.00 0.00 O
|
| 571 |
+
ATOM 571 CG PHE A 70 6.218 7.785 -4.837 1.00 0.00 C
|
| 572 |
+
ATOM 572 CD1 PHE A 70 7.570 7.918 -4.543 1.00 0.00 C
|
| 573 |
+
ATOM 573 CD2 PHE A 70 5.289 8.014 -3.830 1.00 0.00 C
|
| 574 |
+
ATOM 574 CE1 PHE A 70 7.989 8.276 -3.263 1.00 0.00 C
|
| 575 |
+
ATOM 575 CE2 PHE A 70 5.701 8.372 -2.549 1.00 0.00 C
|
| 576 |
+
ATOM 576 CZ PHE A 70 7.051 8.502 -2.268 1.00 0.00 C
|
| 577 |
+
ATOM 577 N ALA A 71 4.095 5.101 -5.058 1.00 0.00 N
|
| 578 |
+
ATOM 578 CA ALA A 71 3.541 4.443 -3.878 1.00 0.00 C
|
| 579 |
+
ATOM 579 C ALA A 71 3.778 2.936 -3.927 1.00 0.00 C
|
| 580 |
+
ATOM 580 CB ALA A 71 2.048 4.739 -3.755 1.00 0.00 C
|
| 581 |
+
ATOM 581 O ALA A 71 4.032 2.308 -2.897 1.00 0.00 O
|
| 582 |
+
ATOM 582 N ALA A 72 3.716 2.317 -5.131 1.00 0.00 N
|
| 583 |
+
ATOM 583 CA ALA A 72 3.950 0.884 -5.287 1.00 0.00 C
|
| 584 |
+
ATOM 584 C ALA A 72 5.363 0.508 -4.849 1.00 0.00 C
|
| 585 |
+
ATOM 585 CB ALA A 72 3.716 0.461 -6.736 1.00 0.00 C
|
| 586 |
+
ATOM 586 O ALA A 72 5.563 -0.508 -4.178 1.00 0.00 O
|
| 587 |
+
ATOM 587 N ASP A 73 6.364 1.344 -5.174 1.00 0.00 N
|
| 588 |
+
ATOM 588 CA ASP A 73 7.740 1.065 -4.777 1.00 0.00 C
|
| 589 |
+
ATOM 589 C ASP A 73 7.911 1.187 -3.264 1.00 0.00 C
|
| 590 |
+
ATOM 590 CB ASP A 73 8.708 2.009 -5.494 1.00 0.00 C
|
| 591 |
+
ATOM 591 O ASP A 73 8.567 0.351 -2.639 1.00 0.00 O
|
| 592 |
+
ATOM 592 CG ASP A 73 9.025 1.568 -6.912 1.00 0.00 C
|
| 593 |
+
ATOM 593 OD1 ASP A 73 8.568 0.482 -7.331 1.00 0.00 O
|
| 594 |
+
ATOM 594 OD2 ASP A 73 9.742 2.311 -7.617 1.00 0.00 O
|
| 595 |
+
ATOM 595 N VAL A 74 7.292 2.244 -2.680 1.00 0.00 N
|
| 596 |
+
ATOM 596 CA VAL A 74 7.431 2.431 -1.239 1.00 0.00 C
|
| 597 |
+
ATOM 597 C VAL A 74 6.720 1.298 -0.500 1.00 0.00 C
|
| 598 |
+
ATOM 598 CB VAL A 74 6.868 3.797 -0.787 1.00 0.00 C
|
| 599 |
+
ATOM 599 O VAL A 74 7.260 0.739 0.457 1.00 0.00 O
|
| 600 |
+
ATOM 600 CG1 VAL A 74 6.919 3.925 0.735 1.00 0.00 C
|
| 601 |
+
ATOM 601 CG2 VAL A 74 7.641 4.936 -1.448 1.00 0.00 C
|
| 602 |
+
ATOM 602 N ARG A 75 5.569 0.838 -0.982 1.00 0.00 N
|
| 603 |
+
ATOM 603 CA ARG A 75 4.837 -0.250 -0.342 1.00 0.00 C
|
| 604 |
+
ATOM 604 C ARG A 75 5.551 -1.582 -0.542 1.00 0.00 C
|
| 605 |
+
ATOM 605 CB ARG A 75 3.410 -0.334 -0.889 1.00 0.00 C
|
| 606 |
+
ATOM 606 O ARG A 75 5.477 -2.467 0.314 1.00 0.00 O
|
| 607 |
+
ATOM 607 CG ARG A 75 2.491 0.769 -0.385 1.00 0.00 C
|
| 608 |
+
ATOM 608 CD ARG A 75 1.132 0.725 -1.067 1.00 0.00 C
|
| 609 |
+
ATOM 609 NE ARG A 75 0.267 1.813 -0.617 1.00 0.00 N
|
| 610 |
+
ATOM 610 NH1 ARG A 75 -0.605 2.262 -2.709 1.00 0.00 N
|
| 611 |
+
ATOM 611 NH2 ARG A 75 -1.280 3.486 -0.894 1.00 0.00 N
|
| 612 |
+
ATOM 612 CZ ARG A 75 -0.537 2.518 -1.408 1.00 0.00 C
|
| 613 |
+
ATOM 613 N LEU A 76 6.248 -1.740 -1.710 1.00 0.00 N
|
| 614 |
+
ATOM 614 CA LEU A 76 7.052 -2.936 -1.936 1.00 0.00 C
|
| 615 |
+
ATOM 615 C LEU A 76 8.164 -3.047 -0.898 1.00 0.00 C
|
| 616 |
+
ATOM 616 CB LEU A 76 7.653 -2.921 -3.344 1.00 0.00 C
|
| 617 |
+
ATOM 617 O LEU A 76 8.443 -4.138 -0.394 1.00 0.00 O
|
| 618 |
+
ATOM 618 CG LEU A 76 8.558 -4.099 -3.708 1.00 0.00 C
|
| 619 |
+
ATOM 619 CD1 LEU A 76 7.779 -5.408 -3.637 1.00 0.00 C
|
| 620 |
+
ATOM 620 CD2 LEU A 76 9.161 -3.903 -5.095 1.00 0.00 C
|
| 621 |
+
ATOM 621 N MET A 77 8.761 -1.877 -0.560 1.00 0.00 N
|
| 622 |
+
ATOM 622 CA MET A 77 9.800 -1.840 0.466 1.00 0.00 C
|
| 623 |
+
ATOM 623 C MET A 77 9.276 -2.379 1.792 1.00 0.00 C
|
| 624 |
+
ATOM 624 CB MET A 77 10.321 -0.414 0.650 1.00 0.00 C
|
| 625 |
+
ATOM 625 O MET A 77 9.915 -3.226 2.419 1.00 0.00 O
|
| 626 |
+
ATOM 626 CG MET A 77 11.358 -0.279 1.755 1.00 0.00 C
|
| 627 |
+
ATOM 627 SD MET A 77 11.800 1.470 2.094 1.00 0.00 S
|
| 628 |
+
ATOM 628 CE MET A 77 10.278 2.033 2.904 1.00 0.00 C
|
| 629 |
+
ATOM 629 N PHE A 78 8.103 -1.961 2.240 1.00 0.00 N
|
| 630 |
+
ATOM 630 CA PHE A 78 7.516 -2.439 3.485 1.00 0.00 C
|
| 631 |
+
ATOM 631 C PHE A 78 7.124 -3.907 3.371 1.00 0.00 C
|
| 632 |
+
ATOM 632 CB PHE A 78 6.292 -1.597 3.862 1.00 0.00 C
|
| 633 |
+
ATOM 633 O PHE A 78 7.400 -4.700 4.274 1.00 0.00 O
|
| 634 |
+
ATOM 634 CG PHE A 78 6.614 -0.155 4.149 1.00 0.00 C
|
| 635 |
+
ATOM 635 CD1 PHE A 78 7.616 0.184 5.051 1.00 0.00 C
|
| 636 |
+
ATOM 636 CD2 PHE A 78 5.912 0.864 3.517 1.00 0.00 C
|
| 637 |
+
ATOM 637 CE1 PHE A 78 7.914 1.517 5.318 1.00 0.00 C
|
| 638 |
+
ATOM 638 CE2 PHE A 78 6.206 2.199 3.779 1.00 0.00 C
|
| 639 |
+
ATOM 639 CZ PHE A 78 7.206 2.524 4.681 1.00 0.00 C
|
| 640 |
+
ATOM 640 N SER A 79 6.463 -4.300 2.226 1.00 0.00 N
|
| 641 |
+
ATOM 641 CA SER A 79 6.018 -5.676 2.031 1.00 0.00 C
|
| 642 |
+
ATOM 642 C SER A 79 7.192 -6.648 2.076 1.00 0.00 C
|
| 643 |
+
ATOM 643 CB SER A 79 5.279 -5.817 0.700 1.00 0.00 C
|
| 644 |
+
ATOM 644 O SER A 79 7.087 -7.729 2.660 1.00 0.00 O
|
| 645 |
+
ATOM 645 OG SER A 79 4.065 -5.086 0.719 1.00 0.00 O
|
| 646 |
+
ATOM 646 N ASN A 80 8.351 -6.255 1.496 1.00 0.00 N
|
| 647 |
+
ATOM 647 CA ASN A 80 9.552 -7.080 1.574 1.00 0.00 C
|
| 648 |
+
ATOM 648 C ASN A 80 9.996 -7.290 3.019 1.00 0.00 C
|
| 649 |
+
ATOM 649 CB ASN A 80 10.685 -6.456 0.756 1.00 0.00 C
|
| 650 |
+
ATOM 650 O ASN A 80 10.413 -8.388 3.392 1.00 0.00 O
|
| 651 |
+
ATOM 651 CG ASN A 80 10.440 -6.539 -0.738 1.00 0.00 C
|
| 652 |
+
ATOM 652 ND2 ASN A 80 11.131 -5.698 -1.499 1.00 0.00 N
|
| 653 |
+
ATOM 653 OD1 ASN A 80 9.635 -7.348 -1.204 1.00 0.00 O
|
| 654 |
+
ATOM 654 N CYS A 81 9.910 -6.221 3.776 1.00 0.00 N
|
| 655 |
+
ATOM 655 CA CYS A 81 10.271 -6.329 5.186 1.00 0.00 C
|
| 656 |
+
ATOM 656 C CYS A 81 9.366 -7.321 5.906 1.00 0.00 C
|
| 657 |
+
ATOM 657 CB CYS A 81 10.188 -4.963 5.866 1.00 0.00 C
|
| 658 |
+
ATOM 658 O CYS A 81 9.848 -8.188 6.639 1.00 0.00 O
|
| 659 |
+
ATOM 659 SG CYS A 81 10.543 -5.010 7.636 1.00 0.00 S
|
| 660 |
+
ATOM 660 N TYR A 82 8.109 -7.269 5.677 1.00 0.00 N
|
| 661 |
+
ATOM 661 CA TYR A 82 7.142 -8.149 6.325 1.00 0.00 C
|
| 662 |
+
ATOM 662 C TYR A 82 7.313 -9.588 5.852 1.00 0.00 C
|
| 663 |
+
ATOM 663 CB TYR A 82 5.713 -7.674 6.046 1.00 0.00 C
|
| 664 |
+
ATOM 664 O TYR A 82 7.138 -10.528 6.630 1.00 0.00 O
|
| 665 |
+
ATOM 665 CG TYR A 82 5.433 -6.274 6.536 1.00 0.00 C
|
| 666 |
+
ATOM 666 CD1 TYR A 82 6.104 -5.753 7.639 1.00 0.00 C
|
| 667 |
+
ATOM 667 CD2 TYR A 82 4.495 -5.470 5.896 1.00 0.00 C
|
| 668 |
+
ATOM 668 CE1 TYR A 82 5.848 -4.464 8.095 1.00 0.00 C
|
| 669 |
+
ATOM 669 CE2 TYR A 82 4.230 -4.180 6.343 1.00 0.00 C
|
| 670 |
+
ATOM 670 OH TYR A 82 4.652 -2.409 7.887 1.00 0.00 O
|
| 671 |
+
ATOM 671 CZ TYR A 82 4.910 -3.686 7.441 1.00 0.00 C
|
| 672 |
+
ATOM 672 N LYS A 83 7.627 -9.727 4.646 1.00 0.00 N
|
| 673 |
+
ATOM 673 CA LYS A 83 7.767 -11.058 4.062 1.00 0.00 C
|
| 674 |
+
ATOM 674 C LYS A 83 8.995 -11.774 4.617 1.00 0.00 C
|
| 675 |
+
ATOM 675 CB LYS A 83 7.857 -10.968 2.538 1.00 0.00 C
|
| 676 |
+
ATOM 676 O LYS A 83 8.953 -12.979 4.876 1.00 0.00 O
|
| 677 |
+
ATOM 677 CG LYS A 83 7.970 -12.318 1.845 1.00 0.00 C
|
| 678 |
+
ATOM 678 CD LYS A 83 7.964 -12.171 0.328 1.00 0.00 C
|
| 679 |
+
ATOM 679 CE LYS A 83 8.075 -13.521 -0.367 1.00 0.00 C
|
| 680 |
+
ATOM 680 NZ LYS A 83 8.048 -13.383 -1.854 1.00 0.00 N
|
| 681 |
+
ATOM 681 N TYR A 84 10.055 -11.122 4.822 1.00 0.00 N
|
| 682 |
+
ATOM 682 CA TYR A 84 11.328 -11.751 5.160 1.00 0.00 C
|
| 683 |
+
ATOM 683 C TYR A 84 11.470 -11.917 6.669 1.00 0.00 C
|
| 684 |
+
ATOM 684 CB TYR A 84 12.497 -10.925 4.614 1.00 0.00 C
|
| 685 |
+
ATOM 685 O TYR A 84 12.064 -12.890 7.139 1.00 0.00 O
|
| 686 |
+
ATOM 686 CG TYR A 84 13.844 -11.574 4.815 1.00 0.00 C
|
| 687 |
+
ATOM 687 CD1 TYR A 84 14.237 -12.663 4.040 1.00 0.00 C
|
| 688 |
+
ATOM 688 CD2 TYR A 84 14.727 -11.101 5.781 1.00 0.00 C
|
| 689 |
+
ATOM 689 CE1 TYR A 84 15.477 -13.265 4.223 1.00 0.00 C
|
| 690 |
+
ATOM 690 CE2 TYR A 84 15.969 -11.696 5.972 1.00 0.00 C
|
| 691 |
+
ATOM 691 OH TYR A 84 17.564 -13.369 5.374 1.00 0.00 O
|
| 692 |
+
ATOM 692 CZ TYR A 84 16.335 -12.776 5.189 1.00 0.00 C
|
| 693 |
+
ATOM 693 N ASN A 85 10.970 -11.005 7.468 1.00 0.00 N
|
| 694 |
+
ATOM 694 CA ASN A 85 11.202 -10.983 8.909 1.00 0.00 C
|
| 695 |
+
ATOM 695 C ASN A 85 9.997 -11.516 9.679 1.00 0.00 C
|
| 696 |
+
ATOM 696 CB ASN A 85 11.548 -9.568 9.375 1.00 0.00 C
|
| 697 |
+
ATOM 697 O ASN A 85 8.855 -11.340 9.252 1.00 0.00 O
|
| 698 |
+
ATOM 698 CG ASN A 85 12.775 -9.008 8.683 1.00 0.00 C
|
| 699 |
+
ATOM 699 ND2 ASN A 85 12.558 -8.160 7.685 1.00 0.00 N
|
| 700 |
+
ATOM 700 OD1 ASN A 85 13.909 -9.336 9.041 1.00 0.00 O
|
| 701 |
+
ATOM 701 N PRO A 86 10.320 -12.188 10.742 1.00 0.00 N
|
| 702 |
+
ATOM 702 CA PRO A 86 9.202 -12.554 11.616 1.00 0.00 C
|
| 703 |
+
ATOM 703 C PRO A 86 8.477 -11.338 12.186 1.00 0.00 C
|
| 704 |
+
ATOM 704 CB PRO A 86 9.874 -13.361 12.729 1.00 0.00 C
|
| 705 |
+
ATOM 705 O PRO A 86 9.079 -10.272 12.340 1.00 0.00 O
|
| 706 |
+
ATOM 706 CG PRO A 86 11.295 -12.901 12.731 1.00 0.00 C
|
| 707 |
+
ATOM 707 CD PRO A 86 11.657 -12.464 11.340 1.00 0.00 C
|
| 708 |
+
ATOM 708 N PRO A 87 7.248 -11.520 12.480 1.00 0.00 N
|
| 709 |
+
ATOM 709 CA PRO A 87 6.404 -10.394 12.887 1.00 0.00 C
|
| 710 |
+
ATOM 710 C PRO A 87 6.910 -9.704 14.152 1.00 0.00 C
|
| 711 |
+
ATOM 711 CB PRO A 87 5.040 -11.044 13.128 1.00 0.00 C
|
| 712 |
+
ATOM 712 O PRO A 87 6.622 -8.525 14.373 1.00 0.00 O
|
| 713 |
+
ATOM 713 CG PRO A 87 5.043 -12.269 12.272 1.00 0.00 C
|
| 714 |
+
ATOM 714 CD PRO A 87 6.452 -12.783 12.180 1.00 0.00 C
|
| 715 |
+
ATOM 715 N ASP A 88 7.685 -10.372 15.021 1.00 0.00 N
|
| 716 |
+
ATOM 716 CA ASP A 88 8.123 -9.786 16.285 1.00 0.00 C
|
| 717 |
+
ATOM 717 C ASP A 88 9.520 -9.184 16.156 1.00 0.00 C
|
| 718 |
+
ATOM 718 CB ASP A 88 8.103 -10.835 17.397 1.00 0.00 C
|
| 719 |
+
ATOM 719 O ASP A 88 10.081 -8.688 17.135 1.00 0.00 O
|
| 720 |
+
ATOM 720 CG ASP A 88 9.021 -12.014 17.119 1.00 0.00 C
|
| 721 |
+
ATOM 721 OD1 ASP A 88 9.398 -12.228 15.947 1.00 0.00 O
|
| 722 |
+
ATOM 722 OD2 ASP A 88 9.368 -12.734 18.080 1.00 0.00 O
|
| 723 |
+
ATOM 723 N HIS A 89 10.088 -9.236 14.977 1.00 0.00 N
|
| 724 |
+
ATOM 724 CA HIS A 89 11.387 -8.610 14.759 1.00 0.00 C
|
| 725 |
+
ATOM 725 C HIS A 89 11.291 -7.091 14.856 1.00 0.00 C
|
| 726 |
+
ATOM 726 CB HIS A 89 11.955 -9.014 13.397 1.00 0.00 C
|
| 727 |
+
ATOM 727 O HIS A 89 10.304 -6.498 14.413 1.00 0.00 O
|
| 728 |
+
ATOM 728 CG HIS A 89 13.436 -8.833 13.288 1.00 0.00 C
|
| 729 |
+
ATOM 729 CD2 HIS A 89 14.449 -9.729 13.361 1.00 0.00 C
|
| 730 |
+
ATOM 730 ND1 HIS A 89 14.022 -7.604 13.080 1.00 0.00 N
|
| 731 |
+
ATOM 731 CE1 HIS A 89 15.336 -7.751 13.029 1.00 0.00 C
|
| 732 |
+
ATOM 732 NE2 HIS A 89 15.620 -9.032 13.196 1.00 0.00 N
|
| 733 |
+
ATOM 733 N ASP A 90 12.293 -6.514 15.465 1.00 0.00 N
|
| 734 |
+
ATOM 734 CA ASP A 90 12.306 -5.071 15.685 1.00 0.00 C
|
| 735 |
+
ATOM 735 C ASP A 90 12.110 -4.313 14.374 1.00 0.00 C
|
| 736 |
+
ATOM 736 CB ASP A 90 13.616 -4.642 16.350 1.00 0.00 C
|
| 737 |
+
ATOM 737 O ASP A 90 11.419 -3.293 14.338 1.00 0.00 O
|
| 738 |
+
ATOM 738 CG ASP A 90 13.673 -4.990 17.827 1.00 0.00 C
|
| 739 |
+
ATOM 739 OD1 ASP A 90 12.663 -5.476 18.378 1.00 0.00 O
|
| 740 |
+
ATOM 740 OD2 ASP A 90 14.738 -4.773 18.445 1.00 0.00 O
|
| 741 |
+
ATOM 741 N VAL A 91 12.655 -4.770 13.257 1.00 0.00 N
|
| 742 |
+
ATOM 742 CA VAL A 91 12.594 -4.047 11.991 1.00 0.00 C
|
| 743 |
+
ATOM 743 C VAL A 91 11.156 -4.022 11.478 1.00 0.00 C
|
| 744 |
+
ATOM 744 CB VAL A 91 13.526 -4.677 10.932 1.00 0.00 C
|
| 745 |
+
ATOM 745 O VAL A 91 10.763 -3.103 10.757 1.00 0.00 O
|
| 746 |
+
ATOM 746 CG1 VAL A 91 12.953 -5.999 10.426 1.00 0.00 C
|
| 747 |
+
ATOM 747 CG2 VAL A 91 13.747 -3.708 9.773 1.00 0.00 C
|
| 748 |
+
ATOM 748 N VAL A 92 10.338 -4.995 11.818 1.00 0.00 N
|
| 749 |
+
ATOM 749 CA VAL A 92 8.933 -5.008 11.420 1.00 0.00 C
|
| 750 |
+
ATOM 750 C VAL A 92 8.181 -3.891 12.139 1.00 0.00 C
|
| 751 |
+
ATOM 751 CB VAL A 92 8.272 -6.373 11.717 1.00 0.00 C
|
| 752 |
+
ATOM 752 O VAL A 92 7.349 -3.207 11.537 1.00 0.00 O
|
| 753 |
+
ATOM 753 CG1 VAL A 92 6.755 -6.283 11.564 1.00 0.00 C
|
| 754 |
+
ATOM 754 CG2 VAL A 92 8.841 -7.453 10.797 1.00 0.00 C
|
| 755 |
+
ATOM 755 N ALA A 93 8.496 -3.747 13.453 1.00 0.00 N
|
| 756 |
+
ATOM 756 CA ALA A 93 7.887 -2.644 14.192 1.00 0.00 C
|
| 757 |
+
ATOM 757 C ALA A 93 8.290 -1.297 13.599 1.00 0.00 C
|
| 758 |
+
ATOM 758 CB ALA A 93 8.278 -2.711 15.666 1.00 0.00 C
|
| 759 |
+
ATOM 759 O ALA A 93 7.463 -0.389 13.487 1.00 0.00 O
|
| 760 |
+
ATOM 760 N MET A 94 9.502 -1.161 13.205 1.00 0.00 N
|
| 761 |
+
ATOM 761 CA MET A 94 9.999 0.059 12.576 1.00 0.00 C
|
| 762 |
+
ATOM 762 C MET A 94 9.297 0.310 11.246 1.00 0.00 C
|
| 763 |
+
ATOM 763 CB MET A 94 11.512 -0.022 12.363 1.00 0.00 C
|
| 764 |
+
ATOM 764 O MET A 94 8.878 1.433 10.962 1.00 0.00 O
|
| 765 |
+
ATOM 765 CG MET A 94 12.313 -0.027 13.654 1.00 0.00 C
|
| 766 |
+
ATOM 766 SD MET A 94 14.071 -0.480 13.389 1.00 0.00 S
|
| 767 |
+
ATOM 767 CE MET A 94 14.676 1.036 12.595 1.00 0.00 C
|
| 768 |
+
ATOM 768 N ALA A 95 9.189 -0.726 10.444 1.00 0.00 N
|
| 769 |
+
ATOM 769 CA ALA A 95 8.497 -0.626 9.161 1.00 0.00 C
|
| 770 |
+
ATOM 770 C ALA A 95 7.053 -0.168 9.351 1.00 0.00 C
|
| 771 |
+
ATOM 771 CB ALA A 95 8.535 -1.966 8.430 1.00 0.00 C
|
| 772 |
+
ATOM 772 O ALA A 95 6.558 0.673 8.597 1.00 0.00 O
|
| 773 |
+
ATOM 773 N ARG A 96 6.351 -0.673 10.366 1.00 0.00 N
|
| 774 |
+
ATOM 774 CA ARG A 96 4.961 -0.297 10.597 1.00 0.00 C
|
| 775 |
+
ATOM 775 C ARG A 96 4.843 1.187 10.931 1.00 0.00 C
|
| 776 |
+
ATOM 776 CB ARG A 96 4.357 -1.137 11.726 1.00 0.00 C
|
| 777 |
+
ATOM 777 O ARG A 96 3.940 1.869 10.442 1.00 0.00 O
|
| 778 |
+
ATOM 778 CG ARG A 96 4.086 -2.582 11.340 1.00 0.00 C
|
| 779 |
+
ATOM 779 CD ARG A 96 3.396 -3.346 12.462 1.00 0.00 C
|
| 780 |
+
ATOM 780 NE ARG A 96 3.295 -4.771 12.160 1.00 0.00 N
|
| 781 |
+
ATOM 781 NH1 ARG A 96 0.986 -4.832 12.234 1.00 0.00 N
|
| 782 |
+
ATOM 782 NH2 ARG A 96 2.175 -6.740 11.781 1.00 0.00 N
|
| 783 |
+
ATOM 783 CZ ARG A 96 2.152 -5.444 12.059 1.00 0.00 C
|
| 784 |
+
ATOM 784 N LYS A 97 5.769 1.660 11.758 1.00 0.00 N
|
| 785 |
+
ATOM 785 CA LYS A 97 5.752 3.080 12.101 1.00 0.00 C
|
| 786 |
+
ATOM 786 C LYS A 97 5.971 3.946 10.863 1.00 0.00 C
|
| 787 |
+
ATOM 787 CB LYS A 97 6.815 3.391 13.155 1.00 0.00 C
|
| 788 |
+
ATOM 788 O LYS A 97 5.253 4.923 10.648 1.00 0.00 O
|
| 789 |
+
ATOM 789 CG LYS A 97 6.495 2.843 14.537 1.00 0.00 C
|
| 790 |
+
ATOM 790 CD LYS A 97 7.598 3.170 15.537 1.00 0.00 C
|
| 791 |
+
ATOM 791 CE LYS A 97 7.302 2.581 16.909 1.00 0.00 C
|
| 792 |
+
ATOM 792 NZ LYS A 97 8.391 2.880 17.887 1.00 0.00 N
|
| 793 |
+
ATOM 793 N LEU A 98 6.995 3.560 10.091 1.00 0.00 N
|
| 794 |
+
ATOM 794 CA LEU A 98 7.316 4.346 8.906 1.00 0.00 C
|
| 795 |
+
ATOM 795 C LEU A 98 6.191 4.268 7.878 1.00 0.00 C
|
| 796 |
+
ATOM 796 CB LEU A 98 8.627 3.863 8.281 1.00 0.00 C
|
| 797 |
+
ATOM 797 O LEU A 98 5.869 5.264 7.228 1.00 0.00 O
|
| 798 |
+
ATOM 798 CG LEU A 98 9.265 4.787 7.242 1.00 0.00 C
|
| 799 |
+
ATOM 799 CD1 LEU A 98 9.533 6.160 7.848 1.00 0.00 C
|
| 800 |
+
ATOM 800 CD2 LEU A 98 10.554 4.176 6.701 1.00 0.00 C
|
| 801 |
+
ATOM 801 N GLN A 99 5.570 3.108 7.716 1.00 0.00 N
|
| 802 |
+
ATOM 802 CA GLN A 99 4.454 2.935 6.793 1.00 0.00 C
|
| 803 |
+
ATOM 803 C GLN A 99 3.266 3.806 7.196 1.00 0.00 C
|
| 804 |
+
ATOM 804 CB GLN A 99 4.030 1.467 6.730 1.00 0.00 C
|
| 805 |
+
ATOM 805 O GLN A 99 2.570 4.352 6.337 1.00 0.00 O
|
| 806 |
+
ATOM 806 CG GLN A 99 2.892 1.196 5.756 1.00 0.00 C
|
| 807 |
+
ATOM 807 CD GLN A 99 2.615 -0.284 5.573 1.00 0.00 C
|
| 808 |
+
ATOM 808 NE2 GLN A 99 1.434 -0.608 5.059 1.00 0.00 N
|
| 809 |
+
ATOM 809 OE1 GLN A 99 3.458 -1.130 5.889 1.00 0.00 O
|
| 810 |
+
ATOM 810 N ASP A 100 2.990 3.942 8.490 1.00 0.00 N
|
| 811 |
+
ATOM 811 CA ASP A 100 1.910 4.810 8.946 1.00 0.00 C
|
| 812 |
+
ATOM 812 C ASP A 100 2.148 6.256 8.517 1.00 0.00 C
|
| 813 |
+
ATOM 813 CB ASP A 100 1.766 4.731 10.468 1.00 0.00 C
|
| 814 |
+
ATOM 814 O ASP A 100 1.223 6.937 8.069 1.00 0.00 O
|
| 815 |
+
ATOM 815 CG ASP A 100 1.150 3.424 10.937 1.00 0.00 C
|
| 816 |
+
ATOM 816 OD1 ASP A 100 0.595 2.678 10.104 1.00 0.00 O
|
| 817 |
+
ATOM 817 OD2 ASP A 100 1.219 3.142 12.154 1.00 0.00 O
|
| 818 |
+
ATOM 818 N VAL A 101 3.426 6.686 8.654 1.00 0.00 N
|
| 819 |
+
ATOM 819 CA VAL A 101 3.769 8.037 8.220 1.00 0.00 C
|
| 820 |
+
ATOM 820 C VAL A 101 3.499 8.184 6.725 1.00 0.00 C
|
| 821 |
+
ATOM 821 CB VAL A 101 5.244 8.375 8.532 1.00 0.00 C
|
| 822 |
+
ATOM 822 O VAL A 101 2.857 9.146 6.296 1.00 0.00 O
|
| 823 |
+
ATOM 823 CG1 VAL A 101 5.643 9.698 7.879 1.00 0.00 C
|
| 824 |
+
ATOM 824 CG2 VAL A 101 5.471 8.431 10.041 1.00 0.00 C
|
| 825 |
+
ATOM 825 N PHE A 102 3.972 7.188 5.956 1.00 0.00 N
|
| 826 |
+
ATOM 826 CA PHE A 102 3.813 7.220 4.507 1.00 0.00 C
|
| 827 |
+
ATOM 827 C PHE A 102 2.338 7.255 4.125 1.00 0.00 C
|
| 828 |
+
ATOM 828 CB PHE A 102 4.492 6.006 3.865 1.00 0.00 C
|
| 829 |
+
ATOM 829 O PHE A 102 1.915 8.105 3.339 1.00 0.00 O
|
| 830 |
+
ATOM 830 CG PHE A 102 4.107 5.786 2.426 1.00 0.00 C
|
| 831 |
+
ATOM 831 CD1 PHE A 102 4.595 6.618 1.427 1.00 0.00 C
|
| 832 |
+
ATOM 832 CD2 PHE A 102 3.257 4.745 2.075 1.00 0.00 C
|
| 833 |
+
ATOM 833 CE1 PHE A 102 4.241 6.416 0.095 1.00 0.00 C
|
| 834 |
+
ATOM 834 CE2 PHE A 102 2.898 4.538 0.746 1.00 0.00 C
|
| 835 |
+
ATOM 835 CZ PHE A 102 3.390 5.375 -0.242 1.00 0.00 C
|
| 836 |
+
ATOM 836 N GLU A 103 1.530 6.334 4.665 1.00 0.00 N
|
| 837 |
+
ATOM 837 CA GLU A 103 0.134 6.231 4.251 1.00 0.00 C
|
| 838 |
+
ATOM 838 C GLU A 103 -0.657 7.468 4.662 1.00 0.00 C
|
| 839 |
+
ATOM 839 CB GLU A 103 -0.511 4.973 4.840 1.00 0.00 C
|
| 840 |
+
ATOM 840 O GLU A 103 -1.541 7.918 3.931 1.00 0.00 O
|
| 841 |
+
ATOM 841 CG GLU A 103 0.084 3.674 4.317 1.00 0.00 C
|
| 842 |
+
ATOM 842 CD GLU A 103 -0.141 3.469 2.827 1.00 0.00 C
|
| 843 |
+
ATOM 843 OE1 GLU A 103 -0.904 4.250 2.215 1.00 0.00 O
|
| 844 |
+
ATOM 844 OE2 GLU A 103 0.450 2.519 2.267 1.00 0.00 O
|
| 845 |
+
ATOM 845 N PHE A 104 -0.344 8.005 5.831 1.00 0.00 N
|
| 846 |
+
ATOM 846 CA PHE A 104 -0.997 9.227 6.284 1.00 0.00 C
|
| 847 |
+
ATOM 847 C PHE A 104 -0.734 10.372 5.315 1.00 0.00 C
|
| 848 |
+
ATOM 848 CB PHE A 104 -0.515 9.606 7.689 1.00 0.00 C
|
| 849 |
+
ATOM 849 O PHE A 104 -1.661 11.083 4.920 1.00 0.00 O
|
| 850 |
+
ATOM 850 CG PHE A 104 -1.149 10.860 8.229 1.00 0.00 C
|
| 851 |
+
ATOM 851 CD1 PHE A 104 -2.436 10.835 8.748 1.00 0.00 C
|
| 852 |
+
ATOM 852 CD2 PHE A 104 -0.454 12.063 8.218 1.00 0.00 C
|
| 853 |
+
ATOM 853 CE1 PHE A 104 -3.026 11.994 9.250 1.00 0.00 C
|
| 854 |
+
ATOM 854 CE2 PHE A 104 -1.036 13.225 8.718 1.00 0.00 C
|
| 855 |
+
ATOM 855 CZ PHE A 104 -2.322 13.188 9.231 1.00 0.00 C
|
| 856 |
+
ATOM 856 N ARG A 105 0.490 10.518 4.889 1.00 0.00 N
|
| 857 |
+
ATOM 857 CA ARG A 105 0.846 11.609 3.989 1.00 0.00 C
|
| 858 |
+
ATOM 858 C ARG A 105 0.317 11.356 2.582 1.00 0.00 C
|
| 859 |
+
ATOM 859 CB ARG A 105 2.364 11.801 3.951 1.00 0.00 C
|
| 860 |
+
ATOM 860 O ARG A 105 -0.141 12.281 1.909 1.00 0.00 O
|
| 861 |
+
ATOM 861 CG ARG A 105 2.956 12.296 5.262 1.00 0.00 C
|
| 862 |
+
ATOM 862 CD ARG A 105 2.440 13.681 5.626 1.00 0.00 C
|
| 863 |
+
ATOM 863 NE ARG A 105 3.144 14.232 6.780 1.00 0.00 N
|
| 864 |
+
ATOM 864 NH1 ARG A 105 1.854 16.144 6.915 1.00 0.00 N
|
| 865 |
+
ATOM 865 NH2 ARG A 105 3.556 15.796 8.412 1.00 0.00 N
|
| 866 |
+
ATOM 866 CZ ARG A 105 2.850 15.389 7.367 1.00 0.00 C
|
| 867 |
+
ATOM 867 N TYR A 106 0.405 10.171 2.140 1.00 0.00 N
|
| 868 |
+
ATOM 868 CA TYR A 106 -0.073 9.807 0.812 1.00 0.00 C
|
| 869 |
+
ATOM 869 C TYR A 106 -1.570 10.063 0.682 1.00 0.00 C
|
| 870 |
+
ATOM 870 CB TYR A 106 0.232 8.335 0.516 1.00 0.00 C
|
| 871 |
+
ATOM 871 O TYR A 106 -2.054 10.426 -0.393 1.00 0.00 O
|
| 872 |
+
ATOM 872 CG TYR A 106 -0.071 7.926 -0.905 1.00 0.00 C
|
| 873 |
+
ATOM 873 CD1 TYR A 106 0.823 8.203 -1.936 1.00 0.00 C
|
| 874 |
+
ATOM 874 CD2 TYR A 106 -1.253 7.265 -1.220 1.00 0.00 C
|
| 875 |
+
ATOM 875 CE1 TYR A 106 0.548 7.830 -3.247 1.00 0.00 C
|
| 876 |
+
ATOM 876 CE2 TYR A 106 -1.539 6.887 -2.527 1.00 0.00 C
|
| 877 |
+
ATOM 877 OH TYR A 106 -0.913 6.802 -4.830 1.00 0.00 O
|
| 878 |
+
ATOM 878 CZ TYR A 106 -0.634 7.173 -3.533 1.00 0.00 C
|
| 879 |
+
ATOM 879 N ALA A 107 -2.314 9.880 1.770 1.00 0.00 N
|
| 880 |
+
ATOM 880 CA ALA A 107 -3.761 10.082 1.779 1.00 0.00 C
|
| 881 |
+
ATOM 881 C ALA A 107 -4.113 11.548 1.543 1.00 0.00 C
|
| 882 |
+
ATOM 882 CB ALA A 107 -4.356 9.602 3.102 1.00 0.00 C
|
| 883 |
+
ATOM 883 O ALA A 107 -5.241 11.868 1.165 1.00 0.00 O
|
| 884 |
+
ATOM 884 N LYS A 108 -3.175 12.440 1.722 1.00 0.00 N
|
| 885 |
+
ATOM 885 CA LYS A 108 -3.401 13.873 1.558 1.00 0.00 C
|
| 886 |
+
ATOM 886 C LYS A 108 -3.025 14.330 0.151 1.00 0.00 C
|
| 887 |
+
ATOM 887 CB LYS A 108 -2.604 14.664 2.596 1.00 0.00 C
|
| 888 |
+
ATOM 888 O LYS A 108 -2.804 15.520 -0.081 1.00 0.00 O
|
| 889 |
+
ATOM 889 CG LYS A 108 -3.012 14.384 4.035 1.00 0.00 C
|
| 890 |
+
ATOM 890 CD LYS A 108 -2.227 15.243 5.017 1.00 0.00 C
|
| 891 |
+
ATOM 891 CE LYS A 108 -2.695 15.026 6.450 1.00 0.00 C
|
| 892 |
+
ATOM 892 NZ LYS A 108 -1.970 15.912 7.409 1.00 0.00 N
|
| 893 |
+
ATOM 893 N MET A 109 -2.929 13.416 -0.693 1.00 0.00 N
|
| 894 |
+
ATOM 894 CA MET A 109 -2.566 13.703 -2.078 1.00 0.00 C
|
| 895 |
+
ATOM 895 C MET A 109 -3.502 14.744 -2.682 1.00 0.00 C
|
| 896 |
+
ATOM 896 CB MET A 109 -2.596 12.424 -2.918 1.00 0.00 C
|
| 897 |
+
ATOM 897 O MET A 109 -4.723 14.633 -2.562 1.00 0.00 O
|
| 898 |
+
ATOM 898 CG MET A 109 -2.046 12.601 -4.324 1.00 0.00 C
|
| 899 |
+
ATOM 899 SD MET A 109 -0.243 12.941 -4.337 1.00 0.00 S
|
| 900 |
+
ATOM 900 CE MET A 109 0.382 11.373 -3.673 1.00 0.00 C
|
| 901 |
+
ATOM 901 N PRO A 110 -2.970 15.743 -3.269 1.00 0.00 N
|
| 902 |
+
ATOM 902 CA PRO A 110 -3.852 16.688 -3.958 1.00 0.00 C
|
| 903 |
+
ATOM 903 C PRO A 110 -4.655 16.035 -5.081 1.00 0.00 C
|
| 904 |
+
ATOM 904 CB PRO A 110 -2.881 17.730 -4.518 1.00 0.00 C
|
| 905 |
+
ATOM 905 O PRO A 110 -4.216 15.039 -5.661 1.00 0.00 O
|
| 906 |
+
ATOM 906 CG PRO A 110 -1.608 17.509 -3.768 1.00 0.00 C
|
| 907 |
+
ATOM 907 CD PRO A 110 -1.572 16.082 -3.299 1.00 0.00 C
|
| 908 |
+
ATOM 908 N ASP A 111 -5.949 16.373 -5.282 1.00 0.00 N
|
| 909 |
+
ATOM 909 CA ASP A 111 -6.773 15.854 -6.371 1.00 0.00 C
|
| 910 |
+
ATOM 910 C ASP A 111 -6.229 16.293 -7.728 1.00 0.00 C
|
| 911 |
+
ATOM 911 CB ASP A 111 -8.223 16.315 -6.211 1.00 0.00 C
|
| 912 |
+
ATOM 912 O ASP A 111 -5.664 17.380 -7.854 1.00 0.00 O
|
| 913 |
+
ATOM 913 CG ASP A 111 -8.924 15.670 -5.028 1.00 0.00 C
|
| 914 |
+
ATOM 914 OD1 ASP A 111 -8.542 14.549 -4.630 1.00 0.00 O
|
| 915 |
+
ATOM 915 OD2 ASP A 111 -9.867 16.290 -4.489 1.00 0.00 O
|
| 916 |
+
ATOM 916 OXT ASP A 111 -6.655 15.245 -8.157 1.00 0.00 O
|
| 917 |
+
|
| 918 |
+
TER
|
| 919 |
+
|
| 920 |
+
END
|
7USH_82V/7USH_82V_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
26 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.1710 -9.6520 9.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
15.8090 -5.5910 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
16.6900 -3.3460 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
18.7770 -3.5280 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
21.2840 -2.6820 8.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
23.4490 -1.7620 8.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
19.6690 -2.6890 7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
14.1220 -7.1270 6.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
15.1570 -6.8530 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
15.7910 -7.8250 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
16.9780 -7.5620 8.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
17.6400 -8.3390 9.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
18.7840 -7.9190 10.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
18.3710 -7.8250 11.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
17.7590 -9.0280 11.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.7180 -9.5250 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
17.5400 -6.3250 8.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.9720 -5.3560 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
15.3130 -4.2370 5.8110 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
17.5290 -4.0150 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
19.2210 -3.9470 9.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
20.4310 -3.5290 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
22.4660 -2.2870 9.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
22.8400 -0.8440 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
21.6970 -1.4230 6.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
20.8980 -2.2570 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4 7 1 0
|
| 32 |
+
2 9 1 0
|
| 33 |
+
8 9 2 0
|
| 34 |
+
9 10 1 0
|
| 35 |
+
10 11 2 0
|
| 36 |
+
11 12 1 0
|
| 37 |
+
1 12 1 0
|
| 38 |
+
12 13 1 0
|
| 39 |
+
13 14 1 0
|
| 40 |
+
14 15 1 0
|
| 41 |
+
1 16 1 0
|
| 42 |
+
15 16 1 0
|
| 43 |
+
11 17 1 0
|
| 44 |
+
2 18 2 0
|
| 45 |
+
17 18 1 0
|
| 46 |
+
3 19 1 0
|
| 47 |
+
2 19 1 0
|
| 48 |
+
3 20 2 0
|
| 49 |
+
4 20 1 0
|
| 50 |
+
18 20 1 0
|
| 51 |
+
4 21 2 0
|
| 52 |
+
5 22 2 0
|
| 53 |
+
21 22 1 0
|
| 54 |
+
5 23 1 0
|
| 55 |
+
6 23 1 0
|
| 56 |
+
6 24 1 0
|
| 57 |
+
24 25 1 0
|
| 58 |
+
25 26 1 0
|
| 59 |
+
7 26 2 0
|
| 60 |
+
5 26 1 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
7USH_82V/7USH_82V_protein_fixed.pdb
ADDED
|
@@ -0,0 +1,920 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-05-16
|
| 2 |
+
CRYST1 52.345 71.732 32.096 90.00 90.00 90.00 P 1 1
|
| 3 |
+
ATOM 1 N GLY A 1 -2.381 17.143 -11.745 1.00 0.00 N
|
| 4 |
+
ATOM 2 CA GLY A 1 -1.885 16.143 -12.669 1.00 0.00 C
|
| 5 |
+
ATOM 3 C GLY A 1 -0.714 15.371 -12.097 1.00 0.00 C
|
| 6 |
+
ATOM 4 O GLY A 1 -0.311 15.617 -10.961 1.00 0.00 O
|
| 7 |
+
ATOM 5 N PRO A 2 -0.165 14.443 -12.885 1.00 0.00 N
|
| 8 |
+
ATOM 6 CA PRO A 2 0.919 13.594 -12.359 1.00 0.00 C
|
| 9 |
+
ATOM 7 C PRO A 2 2.139 14.366 -11.880 1.00 0.00 C
|
| 10 |
+
ATOM 8 O PRO A 2 2.718 13.996 -10.853 1.00 0.00 O
|
| 11 |
+
ATOM 9 CB PRO A 2 1.233 12.623 -13.509 1.00 0.00 C
|
| 12 |
+
ATOM 10 CG PRO A 2 0.342 12.988 -14.643 1.00 0.00 C
|
| 13 |
+
ATOM 11 CD PRO A 2 -0.560 14.112 -14.264 1.00 0.00 C
|
| 14 |
+
ATOM 12 N MET A 3 2.545 15.430 -12.579 1.00 0.00 N
|
| 15 |
+
ATOM 13 CA MET A 3 3.707 16.196 -12.131 1.00 0.00 C
|
| 16 |
+
ATOM 14 C MET A 3 3.489 16.785 -10.741 1.00 0.00 C
|
| 17 |
+
ATOM 15 O MET A 3 4.371 16.707 -9.878 1.00 0.00 O
|
| 18 |
+
ATOM 16 CB MET A 3 4.036 17.298 -13.135 1.00 0.00 C
|
| 19 |
+
ATOM 17 CG MET A 3 4.945 16.852 -14.265 1.00 0.00 C
|
| 20 |
+
ATOM 18 SD MET A 3 5.958 18.215 -14.872 1.00 0.00 S
|
| 21 |
+
ATOM 19 CE MET A 3 4.705 19.450 -15.219 1.00 0.00 C
|
| 22 |
+
ATOM 20 N GLU A 4 2.319 17.369 -10.500 1.00 0.00 N
|
| 23 |
+
ATOM 21 CA GLU A 4 2.026 17.944 -9.190 1.00 0.00 C
|
| 24 |
+
ATOM 22 C GLU A 4 1.926 16.860 -8.120 1.00 0.00 C
|
| 25 |
+
ATOM 23 O GLU A 4 2.423 17.026 -6.998 1.00 0.00 O
|
| 26 |
+
ATOM 24 CB GLU A 4 0.731 18.750 -9.280 1.00 0.00 C
|
| 27 |
+
ATOM 25 CG GLU A 4 0.112 19.122 -7.958 1.00 0.00 C
|
| 28 |
+
ATOM 26 CD GLU A 4 -1.068 20.068 -8.113 1.00 0.00 C
|
| 29 |
+
ATOM 27 OE1 GLU A 4 -1.607 20.166 -9.236 1.00 0.00 O
|
| 30 |
+
ATOM 28 OE2 GLU A 4 -1.449 20.724 -7.121 1.00 0.00 O
|
| 31 |
+
ATOM 29 N GLN A 5 1.276 15.741 -8.443 1.00 0.00 N
|
| 32 |
+
ATOM 30 CA GLN A 5 1.210 14.651 -7.477 1.00 0.00 C
|
| 33 |
+
ATOM 31 C GLN A 5 2.599 14.092 -7.180 1.00 0.00 C
|
| 34 |
+
ATOM 32 O GLN A 5 2.893 13.713 -6.039 1.00 0.00 O
|
| 35 |
+
ATOM 33 CB GLN A 5 0.255 13.571 -7.979 1.00 0.00 C
|
| 36 |
+
ATOM 34 CG GLN A 5 -1.188 14.052 -8.075 1.00 0.00 C
|
| 37 |
+
ATOM 35 CD GLN A 5 -2.173 12.912 -8.141 1.00 0.00 C
|
| 38 |
+
ATOM 36 OE1 GLN A 5 -1.887 11.862 -8.715 1.00 0.00 O
|
| 39 |
+
ATOM 37 NE2 GLN A 5 -3.353 13.116 -7.558 1.00 0.00 N
|
| 40 |
+
ATOM 38 N LEU A 6 3.472 14.050 -8.186 1.00 0.00 N
|
| 41 |
+
ATOM 39 CA LEU A 6 4.838 13.593 -7.960 1.00 0.00 C
|
| 42 |
+
ATOM 40 C LEU A 6 5.624 14.560 -7.086 1.00 0.00 C
|
| 43 |
+
ATOM 41 O LEU A 6 6.533 14.129 -6.369 1.00 0.00 O
|
| 44 |
+
ATOM 42 CB LEU A 6 5.543 13.332 -9.290 1.00 0.00 C
|
| 45 |
+
ATOM 43 CG LEU A 6 5.171 11.972 -9.902 1.00 0.00 C
|
| 46 |
+
ATOM 44 CD1 LEU A 6 5.683 11.849 -11.324 1.00 0.00 C
|
| 47 |
+
ATOM 45 CD2 LEU A 6 5.685 10.818 -9.065 1.00 0.00 C
|
| 48 |
+
ATOM 46 N LYS A 7 5.269 15.855 -7.092 1.00 0.00 N
|
| 49 |
+
ATOM 47 CA LYS A 7 5.883 16.776 -6.131 1.00 0.00 C
|
| 50 |
+
ATOM 48 C LYS A 7 5.512 16.395 -4.710 1.00 0.00 C
|
| 51 |
+
ATOM 49 O LYS A 7 6.356 16.416 -3.808 1.00 0.00 O
|
| 52 |
+
ATOM 50 CB LYS A 7 5.455 18.225 -6.387 1.00 0.00 C
|
| 53 |
+
ATOM 51 CG LYS A 7 5.930 18.835 -7.692 1.00 0.00 C
|
| 54 |
+
ATOM 52 CD LYS A 7 7.428 19.017 -7.743 1.00 0.00 C
|
| 55 |
+
ATOM 53 CE LYS A 7 7.787 20.097 -8.765 1.00 0.00 C
|
| 56 |
+
ATOM 54 NZ LYS A 7 9.237 20.397 -8.767 1.00 0.00 N
|
| 57 |
+
ATOM 55 N HIS A 8 4.239 16.067 -4.484 1.00 0.00 N
|
| 58 |
+
ATOM 56 CA HIS A 8 3.836 15.611 -3.160 1.00 0.00 C
|
| 59 |
+
ATOM 57 C HIS A 8 4.588 14.342 -2.778 1.00 0.00 C
|
| 60 |
+
ATOM 58 O HIS A 8 5.074 14.217 -1.648 1.00 0.00 O
|
| 61 |
+
ATOM 59 CB HIS A 8 2.324 15.385 -3.132 1.00 0.00 C
|
| 62 |
+
ATOM 60 CG HIS A 8 1.793 14.983 -1.792 1.00 0.00 C
|
| 63 |
+
ATOM 61 ND1 HIS A 8 1.704 15.861 -0.733 1.00 0.00 N
|
| 64 |
+
ATOM 62 CD2 HIS A 8 1.322 13.797 -1.340 1.00 0.00 C
|
| 65 |
+
ATOM 63 CE1 HIS A 8 1.194 15.235 0.314 1.00 0.00 C
|
| 66 |
+
ATOM 64 NE2 HIS A 8 0.955 13.982 -0.028 1.00 0.00 N
|
| 67 |
+
ATOM 65 N CYS A 9 4.703 13.391 -3.714 1.00 0.00 N
|
| 68 |
+
ATOM 66 CA CYS A 9 5.510 12.197 -3.454 1.00 0.00 C
|
| 69 |
+
ATOM 67 C CYS A 9 6.945 12.535 -3.089 1.00 0.00 C
|
| 70 |
+
ATOM 68 O CYS A 9 7.518 11.924 -2.177 1.00 0.00 O
|
| 71 |
+
ATOM 69 CB CYS A 9 5.481 11.230 -4.633 1.00 0.00 C
|
| 72 |
+
ATOM 70 SG CYS A 9 3.848 10.606 -5.033 1.00 0.00 S
|
| 73 |
+
ATOM 71 N ASN A 10 7.562 13.472 -3.812 1.00 0.00 N
|
| 74 |
+
ATOM 72 CA ASN A 10 8.925 13.852 -3.469 1.00 0.00 C
|
| 75 |
+
ATOM 73 C ASN A 10 8.989 14.452 -2.070 1.00 0.00 C
|
| 76 |
+
ATOM 74 O ASN A 10 9.959 14.223 -1.335 1.00 0.00 O
|
| 77 |
+
ATOM 75 CB ASN A 10 9.480 14.823 -4.506 1.00 0.00 C
|
| 78 |
+
ATOM 76 CG ASN A 10 10.972 14.962 -4.405 1.00 0.00 C
|
| 79 |
+
ATOM 77 OD1 ASN A 10 11.689 13.964 -4.324 1.00 0.00 O
|
| 80 |
+
ATOM 78 ND2 ASN A 10 11.451 16.197 -4.382 1.00 0.00 N
|
| 81 |
+
ATOM 79 N GLY A 11 7.961 15.211 -1.683 1.00 0.00 N
|
| 82 |
+
ATOM 80 CA GLY A 11 7.929 15.758 -0.336 1.00 0.00 C
|
| 83 |
+
ATOM 81 C GLY A 11 7.867 14.665 0.710 1.00 0.00 C
|
| 84 |
+
ATOM 82 O GLY A 11 8.584 14.706 1.715 1.00 0.00 O
|
| 85 |
+
ATOM 83 N ILE A 12 7.015 13.659 0.473 1.00 0.00 N
|
| 86 |
+
ATOM 84 CA ILE A 12 6.946 12.503 1.366 1.00 0.00 C
|
| 87 |
+
ATOM 85 C ILE A 12 8.307 11.838 1.479 1.00 0.00 C
|
| 88 |
+
ATOM 86 O ILE A 12 8.768 11.517 2.579 1.00 0.00 O
|
| 89 |
+
ATOM 87 CB ILE A 12 5.894 11.499 0.872 1.00 0.00 C
|
| 90 |
+
ATOM 88 CG1 ILE A 12 4.497 12.096 0.965 1.00 0.00 C
|
| 91 |
+
ATOM 89 CG2 ILE A 12 6.014 10.189 1.652 1.00 0.00 C
|
| 92 |
+
ATOM 90 CD1 ILE A 12 3.456 11.277 0.227 1.00 0.00 C
|
| 93 |
+
ATOM 91 N LEU A 13 8.953 11.597 0.336 1.00 0.00 N
|
| 94 |
+
ATOM 92 CA LEU A 13 10.247 10.923 0.343 1.00 0.00 C
|
| 95 |
+
ATOM 93 C LEU A 13 11.267 11.705 1.154 1.00 0.00 C
|
| 96 |
+
ATOM 94 O LEU A 13 12.028 11.130 1.943 1.00 0.00 O
|
| 97 |
+
ATOM 95 CB LEU A 13 10.731 10.757 -1.096 1.00 0.00 C
|
| 98 |
+
ATOM 96 CG LEU A 13 12.132 10.173 -1.242 1.00 0.00 C
|
| 99 |
+
ATOM 97 CD1 LEU A 13 12.192 8.759 -0.680 1.00 0.00 C
|
| 100 |
+
ATOM 98 CD2 LEU A 13 12.523 10.203 -2.703 1.00 0.00 C
|
| 101 |
+
ATOM 99 N LYS A 14 11.301 13.022 0.968 1.00 0.00 N
|
| 102 |
+
ATOM 100 CA LYS A 14 12.224 13.842 1.739 1.00 0.00 C
|
| 103 |
+
ATOM 101 C LYS A 14 11.934 13.719 3.228 1.00 0.00 C
|
| 104 |
+
ATOM 102 O LYS A 14 12.856 13.611 4.045 1.00 0.00 O
|
| 105 |
+
ATOM 103 CB LYS A 14 12.092 15.295 1.284 1.00 0.00 C
|
| 106 |
+
ATOM 104 CG LYS A 14 12.864 15.623 0.004 1.00 0.00 C
|
| 107 |
+
ATOM 105 CD LYS A 14 14.364 15.774 0.267 1.00 0.00 C
|
| 108 |
+
ATOM 106 CE LYS A 14 14.630 16.572 1.540 1.00 0.00 C
|
| 109 |
+
ATOM 107 NZ LYS A 14 15.968 17.240 1.546 1.00 0.00 N
|
| 110 |
+
ATOM 108 N GLU A 15 10.655 13.712 3.595 1.00 0.00 N
|
| 111 |
+
ATOM 109 CA GLU A 15 10.298 13.526 4.997 1.00 0.00 C
|
| 112 |
+
ATOM 110 C GLU A 15 10.752 12.164 5.520 1.00 0.00 C
|
| 113 |
+
ATOM 111 O GLU A 15 11.289 12.072 6.628 1.00 0.00 O
|
| 114 |
+
ATOM 112 CB GLU A 15 8.798 13.735 5.220 1.00 0.00 C
|
| 115 |
+
ATOM 113 CG GLU A 15 8.411 13.364 6.642 1.00 0.00 C
|
| 116 |
+
ATOM 114 CD GLU A 15 7.010 13.761 7.064 1.00 0.00 C
|
| 117 |
+
ATOM 115 OE1 GLU A 15 6.241 14.289 6.237 1.00 0.00 O
|
| 118 |
+
ATOM 116 OE2 GLU A 15 6.663 13.537 8.249 1.00 0.00 O
|
| 119 |
+
ATOM 117 N LEU A 16 10.541 11.091 4.752 1.00 0.00 N
|
| 120 |
+
ATOM 118 CA LEU A 16 10.951 9.770 5.232 1.00 0.00 C
|
| 121 |
+
ATOM 119 C LEU A 16 12.454 9.689 5.457 1.00 0.00 C
|
| 122 |
+
ATOM 120 O LEU A 16 12.912 8.933 6.320 1.00 0.00 O
|
| 123 |
+
ATOM 121 CB LEU A 16 10.526 8.685 4.251 1.00 0.00 C
|
| 124 |
+
ATOM 122 CG LEU A 16 9.036 8.534 3.969 1.00 0.00 C
|
| 125 |
+
ATOM 123 CD1 LEU A 16 8.795 7.412 2.972 1.00 0.00 C
|
| 126 |
+
ATOM 124 CD2 LEU A 16 8.255 8.292 5.241 1.00 0.00 C
|
| 127 |
+
ATOM 125 N LEU A 17 13.232 10.464 4.713 1.00 0.00 N
|
| 128 |
+
ATOM 126 CA LEU A 17 14.681 10.478 4.845 1.00 0.00 C
|
| 129 |
+
ATOM 127 C LEU A 17 15.187 11.492 5.863 1.00 0.00 C
|
| 130 |
+
ATOM 128 O LEU A 17 16.402 11.553 6.093 1.00 0.00 O
|
| 131 |
+
ATOM 129 CB LEU A 17 15.328 10.744 3.478 1.00 0.00 C
|
| 132 |
+
ATOM 130 CG LEU A 17 15.198 9.638 2.426 1.00 0.00 C
|
| 133 |
+
ATOM 131 CD1 LEU A 17 15.497 10.160 1.031 1.00 0.00 C
|
| 134 |
+
ATOM 132 CD2 LEU A 17 16.110 8.460 2.765 1.00 0.00 C
|
| 135 |
+
ATOM 133 N SER A 18 14.307 12.281 6.473 1.00 0.00 N
|
| 136 |
+
ATOM 134 CA SER A 18 14.715 13.392 7.325 1.00 0.00 C
|
| 137 |
+
ATOM 135 C SER A 18 15.016 12.928 8.752 1.00 0.00 C
|
| 138 |
+
ATOM 136 O SER A 18 14.635 11.833 9.177 1.00 0.00 O
|
| 139 |
+
ATOM 137 CB SER A 18 13.626 14.462 7.353 1.00 0.00 C
|
| 140 |
+
ATOM 138 OG SER A 18 12.492 14.021 8.070 1.00 0.00 O
|
| 141 |
+
ATOM 139 N LYS A 19 15.704 13.799 9.504 1.00 0.00 N
|
| 142 |
+
ATOM 140 CA LYS A 19 16.108 13.455 10.867 1.00 0.00 C
|
| 143 |
+
ATOM 141 C LYS A 19 14.909 13.142 11.752 1.00 0.00 C
|
| 144 |
+
ATOM 142 O LYS A 19 15.007 12.314 12.662 1.00 0.00 O
|
| 145 |
+
ATOM 143 CB LYS A 19 16.931 14.599 11.468 1.00 0.00 C
|
| 146 |
+
ATOM 144 CG LYS A 19 17.476 14.322 12.858 1.00 0.00 C
|
| 147 |
+
ATOM 145 CD LYS A 19 18.780 15.076 13.079 1.00 0.00 C
|
| 148 |
+
ATOM 146 CE LYS A 19 19.365 14.797 14.455 1.00 0.00 C
|
| 149 |
+
ATOM 147 NZ LYS A 19 20.644 14.035 14.371 1.00 0.00 N
|
| 150 |
+
ATOM 148 N LYS A 20 13.763 13.761 11.466 1.00 0.00 N
|
| 151 |
+
ATOM 149 CA LYS A 20 12.556 13.568 12.260 1.00 0.00 C
|
| 152 |
+
ATOM 150 C LYS A 20 12.210 12.086 12.437 1.00 0.00 C
|
| 153 |
+
ATOM 151 O LYS A 20 11.722 11.675 13.498 1.00 0.00 O
|
| 154 |
+
ATOM 152 CB LYS A 20 11.422 14.329 11.566 1.00 0.00 C
|
| 155 |
+
ATOM 153 CG LYS A 20 10.013 14.051 12.021 1.00 0.00 C
|
| 156 |
+
ATOM 154 CD LYS A 20 9.060 14.944 11.225 1.00 0.00 C
|
| 157 |
+
ATOM 155 CE LYS A 20 7.608 14.720 11.589 1.00 0.00 C
|
| 158 |
+
ATOM 156 NZ LYS A 20 6.692 15.520 10.713 1.00 0.00 N
|
| 159 |
+
ATOM 157 N HIS A 21 12.439 11.267 11.407 1.00 0.00 N
|
| 160 |
+
ATOM 158 CA HIS A 21 12.042 9.862 11.418 1.00 0.00 C
|
| 161 |
+
ATOM 159 C HIS A 21 13.224 8.905 11.467 1.00 0.00 C
|
| 162 |
+
ATOM 160 O HIS A 21 13.028 7.697 11.297 1.00 0.00 O
|
| 163 |
+
ATOM 161 CB HIS A 21 11.168 9.567 10.201 1.00 0.00 C
|
| 164 |
+
ATOM 162 CG HIS A 21 9.935 10.408 10.136 1.00 0.00 C
|
| 165 |
+
ATOM 163 ND1 HIS A 21 8.918 10.321 11.062 1.00 0.00 N
|
| 166 |
+
ATOM 164 CD2 HIS A 21 9.578 11.388 9.272 1.00 0.00 C
|
| 167 |
+
ATOM 165 CE1 HIS A 21 7.980 11.204 10.763 1.00 0.00 C
|
| 168 |
+
ATOM 166 NE2 HIS A 21 8.354 11.857 9.677 1.00 0.00 N
|
| 169 |
+
ATOM 167 N ALA A 22 14.436 9.410 11.715 1.00 0.00 N
|
| 170 |
+
ATOM 168 CA ALA A 22 15.635 8.594 11.553 1.00 0.00 C
|
| 171 |
+
ATOM 169 C ALA A 22 15.697 7.432 12.535 1.00 0.00 C
|
| 172 |
+
ATOM 170 O ALA A 22 16.373 6.433 12.260 1.00 0.00 O
|
| 173 |
+
ATOM 171 CB ALA A 22 16.889 9.453 11.685 1.00 0.00 C
|
| 174 |
+
ATOM 172 N ALA A 23 15.030 7.542 13.688 1.00 0.00 N
|
| 175 |
+
ATOM 173 CA ALA A 23 15.120 6.482 14.687 1.00 0.00 C
|
| 176 |
+
ATOM 174 C ALA A 23 14.566 5.164 14.167 1.00 0.00 C
|
| 177 |
+
ATOM 175 O ALA A 23 15.006 4.096 14.607 1.00 0.00 O
|
| 178 |
+
ATOM 176 CB ALA A 23 14.391 6.895 15.965 1.00 0.00 C
|
| 179 |
+
ATOM 177 N TYR A 24 13.597 5.213 13.254 1.00 0.00 N
|
| 180 |
+
ATOM 178 CA TYR A 24 12.993 4.011 12.689 1.00 0.00 C
|
| 181 |
+
ATOM 179 C TYR A 24 13.111 3.910 11.172 1.00 0.00 C
|
| 182 |
+
ATOM 180 O TYR A 24 12.833 2.843 10.619 1.00 0.00 O
|
| 183 |
+
ATOM 181 CB TYR A 24 11.518 3.853 13.115 1.00 0.00 C
|
| 184 |
+
ATOM 182 CG TYR A 24 10.766 5.160 13.150 1.00 0.00 C
|
| 185 |
+
ATOM 183 CD1 TYR A 24 10.766 5.946 14.298 1.00 0.00 C
|
| 186 |
+
ATOM 184 CD2 TYR A 24 10.073 5.629 12.033 1.00 0.00 C
|
| 187 |
+
ATOM 185 CE1 TYR A 24 10.109 7.151 14.333 1.00 0.00 C
|
| 188 |
+
ATOM 186 CE2 TYR A 24 9.404 6.836 12.067 1.00 0.00 C
|
| 189 |
+
ATOM 187 CZ TYR A 24 9.429 7.590 13.220 1.00 0.00 C
|
| 190 |
+
ATOM 188 OH TYR A 24 8.772 8.800 13.263 1.00 0.00 O
|
| 191 |
+
ATOM 189 N ALA A 25 13.540 4.966 10.482 1.00 0.00 N
|
| 192 |
+
ATOM 190 CA ALA A 25 13.696 4.896 9.032 1.00 0.00 C
|
| 193 |
+
ATOM 191 C ALA A 25 15.039 4.328 8.600 1.00 0.00 C
|
| 194 |
+
ATOM 192 O ALA A 25 15.160 3.858 7.463 1.00 0.00 O
|
| 195 |
+
ATOM 193 CB ALA A 25 13.529 6.284 8.412 1.00 0.00 C
|
| 196 |
+
ATOM 194 N TRP A 26 16.050 4.377 9.467 1.00 0.00 N
|
| 197 |
+
ATOM 195 CA TRP A 26 17.414 4.070 9.048 1.00 0.00 C
|
| 198 |
+
ATOM 196 C TRP A 26 17.580 2.715 8.368 1.00 0.00 C
|
| 199 |
+
ATOM 197 O TRP A 26 18.389 2.634 7.431 1.00 0.00 O
|
| 200 |
+
ATOM 198 CB TRP A 26 18.426 4.292 10.190 1.00 0.00 C
|
| 201 |
+
ATOM 199 CG TRP A 26 18.297 3.320 11.321 1.00 0.00 C
|
| 202 |
+
ATOM 200 CD1 TRP A 26 17.638 3.515 12.499 1.00 0.00 C
|
| 203 |
+
ATOM 201 CD2 TRP A 26 18.835 1.994 11.378 1.00 0.00 C
|
| 204 |
+
ATOM 202 NE1 TRP A 26 17.729 2.394 13.286 1.00 0.00 N
|
| 205 |
+
ATOM 203 CE2 TRP A 26 18.455 1.442 12.621 1.00 0.00 C
|
| 206 |
+
ATOM 204 CE3 TRP A 26 19.591 1.213 10.497 1.00 0.00 C
|
| 207 |
+
ATOM 205 CZ2 TRP A 26 18.817 0.148 13.011 1.00 0.00 C
|
| 208 |
+
ATOM 206 CZ3 TRP A 26 19.946 -0.071 10.883 1.00 0.00 C
|
| 209 |
+
ATOM 207 CH2 TRP A 26 19.560 -0.590 12.127 1.00 0.00 C
|
| 210 |
+
ATOM 208 N PRO A 27 16.892 1.635 8.745 1.00 0.00 N
|
| 211 |
+
ATOM 209 CA PRO A 27 17.134 0.381 8.015 1.00 0.00 C
|
| 212 |
+
ATOM 210 C PRO A 27 16.791 0.476 6.547 1.00 0.00 C
|
| 213 |
+
ATOM 211 O PRO A 27 17.332 -0.298 5.750 1.00 0.00 O
|
| 214 |
+
ATOM 212 CB PRO A 27 16.253 -0.650 8.734 1.00 0.00 C
|
| 215 |
+
ATOM 213 CG PRO A 27 16.012 -0.067 10.077 1.00 0.00 C
|
| 216 |
+
ATOM 214 CD PRO A 27 15.939 1.423 9.850 1.00 0.00 C
|
| 217 |
+
ATOM 215 N PHE A 28 15.931 1.415 6.163 1.00 0.00 N
|
| 218 |
+
ATOM 216 CA PHE A 28 15.390 1.480 4.816 1.00 0.00 C
|
| 219 |
+
ATOM 217 C PHE A 28 16.125 2.481 3.937 1.00 0.00 C
|
| 220 |
+
ATOM 218 O PHE A 28 15.713 2.711 2.793 1.00 0.00 O
|
| 221 |
+
ATOM 219 CB PHE A 28 13.887 1.741 4.908 1.00 0.00 C
|
| 222 |
+
ATOM 220 CG PHE A 28 13.218 0.793 5.858 1.00 0.00 C
|
| 223 |
+
ATOM 221 CD1 PHE A 28 13.063 -0.529 5.499 1.00 0.00 C
|
| 224 |
+
ATOM 222 CD2 PHE A 28 12.867 1.183 7.143 1.00 0.00 C
|
| 225 |
+
ATOM 223 CE1 PHE A 28 12.521 -1.428 6.372 1.00 0.00 C
|
| 226 |
+
ATOM 224 CE2 PHE A 28 12.308 0.274 8.022 1.00 0.00 C
|
| 227 |
+
ATOM 225 CZ PHE A 28 12.144 -1.035 7.633 1.00 0.00 C
|
| 228 |
+
ATOM 226 N TYR A 29 17.230 3.047 4.433 1.00 0.00 N
|
| 229 |
+
ATOM 227 CA TYR A 29 17.933 4.094 3.701 1.00 0.00 C
|
| 230 |
+
ATOM 228 C TYR A 29 18.621 3.560 2.452 1.00 0.00 C
|
| 231 |
+
ATOM 229 O TYR A 29 18.709 4.269 1.444 1.00 0.00 O
|
| 232 |
+
ATOM 230 CB TYR A 29 18.986 4.727 4.604 1.00 0.00 C
|
| 233 |
+
ATOM 231 CG TYR A 29 18.468 5.712 5.626 1.00 0.00 C
|
| 234 |
+
ATOM 232 CD1 TYR A 29 17.161 6.171 5.604 1.00 0.00 C
|
| 235 |
+
ATOM 233 CD2 TYR A 29 19.320 6.206 6.612 1.00 0.00 C
|
| 236 |
+
ATOM 234 CE1 TYR A 29 16.711 7.100 6.549 1.00 0.00 C
|
| 237 |
+
ATOM 235 CE2 TYR A 29 18.891 7.117 7.541 1.00 0.00 C
|
| 238 |
+
ATOM 236 CZ TYR A 29 17.585 7.560 7.512 1.00 0.00 C
|
| 239 |
+
ATOM 237 OH TYR A 29 17.165 8.475 8.461 1.00 0.00 O
|
| 240 |
+
ATOM 238 N LYS A 30 19.188 2.365 2.517 1.00 0.00 N
|
| 241 |
+
ATOM 239 CA LYS A 30 20.005 1.834 1.436 1.00 0.00 C
|
| 242 |
+
ATOM 240 C LYS A 30 19.605 0.397 1.132 1.00 0.00 C
|
| 243 |
+
ATOM 241 O LYS A 30 18.951 -0.254 1.953 1.00 0.00 O
|
| 244 |
+
ATOM 242 CB LYS A 30 21.496 1.906 1.815 1.00 0.00 C
|
| 245 |
+
ATOM 243 CG LYS A 30 22.024 3.337 1.984 1.00 0.00 C
|
| 246 |
+
ATOM 244 CD LYS A 30 22.374 3.979 0.646 1.00 0.00 C
|
| 247 |
+
ATOM 245 CE LYS A 30 22.067 5.477 0.651 1.00 0.00 C
|
| 248 |
+
ATOM 246 NZ LYS A 30 23.163 6.283 1.270 1.00 0.00 N
|
| 249 |
+
ATOM 247 N PRO A 31 19.988 -0.140 -0.035 1.00 0.00 N
|
| 250 |
+
ATOM 248 CA PRO A 31 19.639 -1.534 -0.334 1.00 0.00 C
|
| 251 |
+
ATOM 249 C PRO A 31 20.142 -2.472 0.750 1.00 0.00 C
|
| 252 |
+
ATOM 250 O PRO A 31 21.238 -2.300 1.295 1.00 0.00 O
|
| 253 |
+
ATOM 251 CB PRO A 31 20.347 -1.800 -1.668 1.00 0.00 C
|
| 254 |
+
ATOM 252 CG PRO A 31 20.489 -0.463 -2.278 1.00 0.00 C
|
| 255 |
+
ATOM 253 CD PRO A 31 20.735 0.474 -1.147 1.00 0.00 C
|
| 256 |
+
ATOM 254 N VAL A 32 19.316 -3.467 1.081 1.00 0.00 N
|
| 257 |
+
ATOM 255 CA VAL A 32 19.756 -4.503 2.007 1.00 0.00 C
|
| 258 |
+
ATOM 256 C VAL A 32 21.013 -5.152 1.454 1.00 0.00 C
|
| 259 |
+
ATOM 257 O VAL A 32 21.041 -5.594 0.302 1.00 0.00 O
|
| 260 |
+
ATOM 258 CB VAL A 32 18.642 -5.541 2.202 1.00 0.00 C
|
| 261 |
+
ATOM 259 CG1 VAL A 32 19.175 -6.761 2.964 1.00 0.00 C
|
| 262 |
+
ATOM 260 CG2 VAL A 32 17.430 -4.932 2.913 1.00 0.00 C
|
| 263 |
+
ATOM 261 N ASP A 33 22.069 -5.168 2.266 1.00 0.00 N
|
| 264 |
+
ATOM 262 CA ASP A 33 23.313 -5.864 1.937 1.00 0.00 C
|
| 265 |
+
ATOM 263 C ASP A 33 23.211 -7.237 2.583 1.00 0.00 C
|
| 266 |
+
ATOM 264 O ASP A 33 23.626 -7.447 3.724 1.00 0.00 O
|
| 267 |
+
ATOM 265 CB ASP A 33 24.512 -5.073 2.442 1.00 0.00 C
|
| 268 |
+
ATOM 266 CG ASP A 33 25.837 -5.637 1.944 1.00 0.00 C
|
| 269 |
+
ATOM 267 OD1 ASP A 33 25.904 -6.837 1.593 1.00 0.00 O
|
| 270 |
+
ATOM 268 OD2 ASP A 33 26.825 -4.868 1.918 1.00 0.00 O
|
| 271 |
+
ATOM 269 N ALA A 34 22.643 -8.183 1.833 1.00 0.00 N
|
| 272 |
+
ATOM 270 CA ALA A 34 22.304 -9.481 2.407 1.00 0.00 C
|
| 273 |
+
ATOM 271 C ALA A 34 23.545 -10.218 2.895 1.00 0.00 C
|
| 274 |
+
ATOM 272 O ALA A 34 23.554 -10.762 4.006 1.00 0.00 O
|
| 275 |
+
ATOM 273 CB ALA A 34 21.529 -10.310 1.387 1.00 0.00 C
|
| 276 |
+
ATOM 274 N SER A 35 24.618 -10.209 2.102 1.00 0.00 N
|
| 277 |
+
ATOM 275 CA SER A 35 25.848 -10.873 2.523 1.00 0.00 C
|
| 278 |
+
ATOM 276 C SER A 35 26.386 -10.269 3.816 1.00 0.00 C
|
| 279 |
+
ATOM 277 O SER A 35 26.765 -10.997 4.742 1.00 0.00 O
|
| 280 |
+
ATOM 278 CB SER A 35 26.888 -10.800 1.405 1.00 0.00 C
|
| 281 |
+
ATOM 279 OG SER A 35 26.449 -11.513 0.262 1.00 0.00 O
|
| 282 |
+
ATOM 280 N ALA A 36 26.409 -8.936 3.906 1.00 0.00 N
|
| 283 |
+
ATOM 281 CA ALA A 36 26.957 -8.280 5.091 1.00 0.00 C
|
| 284 |
+
ATOM 282 C ALA A 36 26.149 -8.610 6.337 1.00 0.00 C
|
| 285 |
+
ATOM 283 O ALA A 36 26.710 -8.753 7.432 1.00 0.00 O
|
| 286 |
+
ATOM 284 CB ALA A 36 27.011 -6.768 4.878 1.00 0.00 C
|
| 287 |
+
ATOM 285 N LEU A 37 24.832 -8.744 6.190 1.00 0.00 N
|
| 288 |
+
ATOM 286 CA LEU A 37 23.951 -9.054 7.303 1.00 0.00 C
|
| 289 |
+
ATOM 287 C LEU A 37 23.841 -10.547 7.582 1.00 0.00 C
|
| 290 |
+
ATOM 288 O LEU A 37 23.151 -10.932 8.534 1.00 0.00 O
|
| 291 |
+
ATOM 289 CB LEU A 37 22.558 -8.463 7.052 1.00 0.00 C
|
| 292 |
+
ATOM 290 CG LEU A 37 22.491 -6.932 7.010 1.00 0.00 C
|
| 293 |
+
ATOM 291 CD1 LEU A 37 21.096 -6.493 6.611 1.00 0.00 C
|
| 294 |
+
ATOM 292 CD2 LEU A 37 22.882 -6.341 8.357 1.00 0.00 C
|
| 295 |
+
ATOM 293 N GLY A 38 24.490 -11.387 6.778 1.00 0.00 N
|
| 296 |
+
ATOM 294 CA GLY A 38 24.378 -12.824 6.927 1.00 0.00 C
|
| 297 |
+
ATOM 295 C GLY A 38 23.053 -13.400 6.479 1.00 0.00 C
|
| 298 |
+
ATOM 296 O GLY A 38 22.712 -14.519 6.870 1.00 0.00 O
|
| 299 |
+
ATOM 297 N LEU A 39 22.289 -12.660 5.675 1.00 0.00 N
|
| 300 |
+
ATOM 298 CA LEU A 39 20.966 -13.095 5.229 1.00 0.00 C
|
| 301 |
+
ATOM 299 C LEU A 39 21.101 -13.779 3.873 1.00 0.00 C
|
| 302 |
+
ATOM 300 O LEU A 39 20.677 -13.280 2.834 1.00 0.00 O
|
| 303 |
+
ATOM 301 CB LEU A 39 20.015 -11.908 5.153 1.00 0.00 C
|
| 304 |
+
ATOM 302 CG LEU A 39 19.969 -11.021 6.397 1.00 0.00 C
|
| 305 |
+
ATOM 303 CD1 LEU A 39 18.977 -9.885 6.177 1.00 0.00 C
|
| 306 |
+
ATOM 304 CD2 LEU A 39 19.626 -11.822 7.650 1.00 0.00 C
|
| 307 |
+
ATOM 305 N HIS A 40 21.676 -14.984 3.907 1.00 0.00 N
|
| 308 |
+
ATOM 306 CA HIS A 40 22.071 -15.641 2.666 1.00 0.00 C
|
| 309 |
+
ATOM 307 C HIS A 40 20.902 -16.201 1.878 1.00 0.00 C
|
| 310 |
+
ATOM 308 O HIS A 40 21.109 -16.668 0.753 1.00 0.00 O
|
| 311 |
+
ATOM 309 CB HIS A 40 23.124 -16.706 2.961 1.00 0.00 C
|
| 312 |
+
ATOM 310 CG HIS A 40 24.339 -16.145 3.626 1.00 0.00 C
|
| 313 |
+
ATOM 311 ND1 HIS A 40 25.142 -15.199 3.026 1.00 0.00 N
|
| 314 |
+
ATOM 312 CD2 HIS A 40 24.860 -16.357 4.856 1.00 0.00 C
|
| 315 |
+
ATOM 313 CE1 HIS A 40 26.118 -14.867 3.854 1.00 0.00 C
|
| 316 |
+
ATOM 314 NE2 HIS A 40 25.972 -15.558 4.968 1.00 0.00 N
|
| 317 |
+
ATOM 315 N ASP A 41 19.694 -16.150 2.429 1.00 0.00 N
|
| 318 |
+
ATOM 316 CA ASP A 41 18.479 -16.506 1.708 1.00 0.00 C
|
| 319 |
+
ATOM 317 C ASP A 41 17.682 -15.291 1.236 1.00 0.00 C
|
| 320 |
+
ATOM 318 O ASP A 41 16.619 -15.470 0.631 1.00 0.00 O
|
| 321 |
+
ATOM 319 CB ASP A 41 17.589 -17.392 2.584 1.00 0.00 C
|
| 322 |
+
ATOM 320 CG ASP A 41 17.279 -16.779 3.934 1.00 0.00 C
|
| 323 |
+
ATOM 321 OD1 ASP A 41 17.869 -15.727 4.287 1.00 0.00 O
|
| 324 |
+
ATOM 322 OD2 ASP A 41 16.458 -17.383 4.658 1.00 0.00 O
|
| 325 |
+
ATOM 323 N TYR A 42 18.165 -14.066 1.495 1.00 0.00 N
|
| 326 |
+
ATOM 324 CA TYR A 42 17.363 -12.868 1.245 1.00 0.00 C
|
| 327 |
+
ATOM 325 C TYR A 42 16.928 -12.788 -0.209 1.00 0.00 C
|
| 328 |
+
ATOM 326 O TYR A 42 15.750 -12.554 -0.507 1.00 0.00 O
|
| 329 |
+
ATOM 327 CB TYR A 42 18.136 -11.607 1.645 1.00 0.00 C
|
| 330 |
+
ATOM 328 CG TYR A 42 17.264 -10.365 1.639 1.00 0.00 C
|
| 331 |
+
ATOM 329 CD1 TYR A 42 16.420 -10.073 2.706 1.00 0.00 C
|
| 332 |
+
ATOM 330 CD2 TYR A 42 17.240 -9.520 0.536 1.00 0.00 C
|
| 333 |
+
ATOM 331 CE1 TYR A 42 15.594 -8.955 2.688 1.00 0.00 C
|
| 334 |
+
ATOM 332 CE2 TYR A 42 16.410 -8.400 0.511 1.00 0.00 C
|
| 335 |
+
ATOM 333 CZ TYR A 42 15.603 -8.139 1.589 1.00 0.00 C
|
| 336 |
+
ATOM 334 OH TYR A 42 14.793 -7.036 1.542 1.00 0.00 O
|
| 337 |
+
ATOM 335 N HIS A 43 17.855 -12.991 -1.134 1.00 0.00 N
|
| 338 |
+
ATOM 336 CA HIS A 43 17.526 -12.843 -2.545 1.00 0.00 C
|
| 339 |
+
ATOM 337 C HIS A 43 16.777 -14.035 -3.122 1.00 0.00 C
|
| 340 |
+
ATOM 338 O HIS A 43 16.241 -13.931 -4.228 1.00 0.00 O
|
| 341 |
+
ATOM 339 CB HIS A 43 18.771 -12.453 -3.344 1.00 0.00 C
|
| 342 |
+
ATOM 340 CG HIS A 43 19.290 -11.099 -2.972 1.00 0.00 C
|
| 343 |
+
ATOM 341 ND1 HIS A 43 18.631 -9.935 -3.317 1.00 0.00 N
|
| 344 |
+
ATOM 342 CD2 HIS A 43 20.343 -10.723 -2.208 1.00 0.00 C
|
| 345 |
+
ATOM 343 CE1 HIS A 43 19.288 -8.899 -2.822 1.00 0.00 C
|
| 346 |
+
ATOM 344 NE2 HIS A 43 20.328 -9.349 -2.144 1.00 0.00 N
|
| 347 |
+
ATOM 345 N ASP A 44 16.672 -15.134 -2.379 1.00 0.00 N
|
| 348 |
+
ATOM 346 CA ASP A 44 15.782 -16.219 -2.772 1.00 0.00 C
|
| 349 |
+
ATOM 347 C ASP A 44 14.350 -15.925 -2.355 1.00 0.00 C
|
| 350 |
+
ATOM 348 O ASP A 44 13.410 -16.328 -3.042 1.00 0.00 O
|
| 351 |
+
ATOM 349 CB ASP A 44 16.252 -17.529 -2.144 1.00 0.00 C
|
| 352 |
+
ATOM 350 CG ASP A 44 17.635 -17.910 -2.590 1.00 0.00 C
|
| 353 |
+
ATOM 351 OD1 ASP A 44 17.767 -18.374 -3.746 1.00 0.00 O
|
| 354 |
+
ATOM 352 OD2 ASP A 44 18.579 -17.722 -1.794 1.00 0.00 O
|
| 355 |
+
ATOM 353 N ILE A 45 14.176 -15.212 -1.248 1.00 0.00 N
|
| 356 |
+
ATOM 354 CA ILE A 45 12.852 -14.905 -0.712 1.00 0.00 C
|
| 357 |
+
ATOM 355 C ILE A 45 12.306 -13.597 -1.273 1.00 0.00 C
|
| 358 |
+
ATOM 356 O ILE A 45 11.107 -13.491 -1.559 1.00 0.00 O
|
| 359 |
+
ATOM 357 CB ILE A 45 12.948 -14.881 0.820 1.00 0.00 C
|
| 360 |
+
ATOM 358 CG1 ILE A 45 13.267 -16.290 1.322 1.00 0.00 C
|
| 361 |
+
ATOM 359 CG2 ILE A 45 11.663 -14.350 1.442 1.00 0.00 C
|
| 362 |
+
ATOM 360 CD1 ILE A 45 13.622 -16.347 2.763 1.00 0.00 C
|
| 363 |
+
ATOM 361 N ILE A 46 13.174 -12.605 -1.449 1.00 0.00 N
|
| 364 |
+
ATOM 362 CA ILE A 46 12.805 -11.272 -1.912 1.00 0.00 C
|
| 365 |
+
ATOM 363 C ILE A 46 13.247 -11.150 -3.365 1.00 0.00 C
|
| 366 |
+
ATOM 364 O ILE A 46 14.435 -10.948 -3.655 1.00 0.00 O
|
| 367 |
+
ATOM 365 CB ILE A 46 13.444 -10.181 -1.040 1.00 0.00 C
|
| 368 |
+
ATOM 366 CG1 ILE A 46 13.053 -10.366 0.429 1.00 0.00 C
|
| 369 |
+
ATOM 367 CG2 ILE A 46 13.065 -8.780 -1.548 1.00 0.00 C
|
| 370 |
+
ATOM 368 CD1 ILE A 46 11.543 -10.364 0.659 1.00 0.00 C
|
| 371 |
+
ATOM 369 N LYS A 47 12.278 -11.211 -4.272 1.00 0.00 N
|
| 372 |
+
ATOM 370 CA LYS A 47 12.573 -11.170 -5.698 1.00 0.00 C
|
| 373 |
+
ATOM 371 C LYS A 47 12.791 -9.745 -6.197 1.00 0.00 C
|
| 374 |
+
ATOM 372 O LYS A 47 13.491 -9.546 -7.192 1.00 0.00 O
|
| 375 |
+
ATOM 373 CB LYS A 47 11.434 -11.872 -6.450 1.00 0.00 C
|
| 376 |
+
ATOM 374 CG LYS A 47 11.404 -11.756 -7.969 1.00 0.00 C
|
| 377 |
+
ATOM 375 CD LYS A 47 10.903 -13.081 -8.556 1.00 0.00 C
|
| 378 |
+
ATOM 376 CE LYS A 47 10.435 -12.974 -10.004 1.00 0.00 C
|
| 379 |
+
ATOM 377 NZ LYS A 47 9.546 -11.815 -10.262 1.00 0.00 N
|
| 380 |
+
ATOM 378 N HIS A 48 12.212 -8.746 -5.520 1.00 0.00 N
|
| 381 |
+
ATOM 379 CA HIS A 48 12.265 -7.347 -5.943 1.00 0.00 C
|
| 382 |
+
ATOM 380 C HIS A 48 12.665 -6.465 -4.774 1.00 0.00 C
|
| 383 |
+
ATOM 381 O HIS A 48 11.812 -5.817 -4.146 1.00 0.00 O
|
| 384 |
+
ATOM 382 CB HIS A 48 10.939 -6.900 -6.560 1.00 0.00 C
|
| 385 |
+
ATOM 383 CG HIS A 48 10.482 -7.784 -7.673 1.00 0.00 C
|
| 386 |
+
ATOM 384 ND1 HIS A 48 11.054 -7.747 -8.926 1.00 0.00 N
|
| 387 |
+
ATOM 385 CD2 HIS A 48 9.527 -8.742 -7.719 1.00 0.00 C
|
| 388 |
+
ATOM 386 CE1 HIS A 48 10.462 -8.639 -9.700 1.00 0.00 C
|
| 389 |
+
ATOM 387 NE2 HIS A 48 9.532 -9.254 -8.993 1.00 0.00 N
|
| 390 |
+
ATOM 388 N PRO A 49 13.963 -6.383 -4.480 1.00 0.00 N
|
| 391 |
+
ATOM 389 CA PRO A 49 14.422 -5.514 -3.392 1.00 0.00 C
|
| 392 |
+
ATOM 390 C PRO A 49 14.075 -4.057 -3.676 1.00 0.00 C
|
| 393 |
+
ATOM 391 O PRO A 49 14.000 -3.621 -4.825 1.00 0.00 O
|
| 394 |
+
ATOM 392 CB PRO A 49 15.945 -5.725 -3.386 1.00 0.00 C
|
| 395 |
+
ATOM 393 CG PRO A 49 16.152 -7.044 -4.088 1.00 0.00 C
|
| 396 |
+
ATOM 394 CD PRO A 49 15.070 -7.119 -5.116 1.00 0.00 C
|
| 397 |
+
ATOM 395 N MET A 50 13.851 -3.301 -2.608 1.00 0.00 N
|
| 398 |
+
ATOM 396 CA MET A 50 13.560 -1.880 -2.733 1.00 0.00 C
|
| 399 |
+
ATOM 397 C MET A 50 14.004 -1.191 -1.458 1.00 0.00 C
|
| 400 |
+
ATOM 398 O MET A 50 13.936 -1.772 -0.375 1.00 0.00 O
|
| 401 |
+
ATOM 399 CB MET A 50 12.061 -1.630 -2.900 1.00 0.00 C
|
| 402 |
+
ATOM 400 CG MET A 50 11.639 -0.258 -3.516 1.00 0.00 C
|
| 403 |
+
ATOM 401 SD MET A 50 12.715 0.589 -4.715 1.00 0.00 S
|
| 404 |
+
ATOM 402 CE MET A 50 12.492 -0.493 -6.136 1.00 0.00 C
|
| 405 |
+
ATOM 403 N ASP A 51 14.389 0.078 -1.584 1.00 0.00 N
|
| 406 |
+
ATOM 404 CA ASP A 51 14.825 0.878 -0.447 1.00 0.00 C
|
| 407 |
+
ATOM 405 C ASP A 51 14.686 2.349 -0.834 1.00 0.00 C
|
| 408 |
+
ATOM 406 O ASP A 51 14.518 2.696 -2.009 1.00 0.00 O
|
| 409 |
+
ATOM 407 CB ASP A 51 16.283 0.569 -0.118 1.00 0.00 C
|
| 410 |
+
ATOM 408 CG ASP A 51 17.208 1.087 -1.174 1.00 0.00 C
|
| 411 |
+
ATOM 409 OD1 ASP A 51 17.326 0.462 -2.245 1.00 0.00 O
|
| 412 |
+
ATOM 410 OD2 ASP A 51 17.796 2.168 -0.948 1.00 0.00 O
|
| 413 |
+
ATOM 411 N LEU A 52 14.831 3.229 0.161 1.00 0.00 N
|
| 414 |
+
ATOM 412 CA LEU A 52 14.571 4.648 -0.080 1.00 0.00 C
|
| 415 |
+
ATOM 413 C LEU A 52 15.589 5.304 -1.007 1.00 0.00 C
|
| 416 |
+
ATOM 414 O LEU A 52 15.226 6.240 -1.729 1.00 0.00 O
|
| 417 |
+
ATOM 415 CB LEU A 52 14.482 5.408 1.236 1.00 0.00 C
|
| 418 |
+
ATOM 416 CG LEU A 52 13.272 5.027 2.094 1.00 0.00 C
|
| 419 |
+
ATOM 417 CD1 LEU A 52 13.387 5.620 3.497 1.00 0.00 C
|
| 420 |
+
ATOM 418 CD2 LEU A 52 11.948 5.415 1.434 1.00 0.00 C
|
| 421 |
+
ATOM 419 N SER A 53 16.854 4.864 -1.001 1.00 0.00 N
|
| 422 |
+
ATOM 420 CA SER A 53 17.817 5.471 -1.920 1.00 0.00 C
|
| 423 |
+
ATOM 421 C SER A 53 17.477 5.139 -3.362 1.00 0.00 C
|
| 424 |
+
ATOM 422 O SER A 53 17.702 5.955 -4.266 1.00 0.00 O
|
| 425 |
+
ATOM 423 CB SER A 53 19.260 5.057 -1.592 1.00 0.00 C
|
| 426 |
+
ATOM 424 OG SER A 53 19.542 3.726 -2.017 1.00 0.00 O
|
| 427 |
+
ATOM 425 N THR A 54 16.924 3.953 -3.593 1.00 0.00 N
|
| 428 |
+
ATOM 426 CA THR A 54 16.504 3.578 -4.937 1.00 0.00 C
|
| 429 |
+
ATOM 427 C THR A 54 15.283 4.381 -5.362 1.00 0.00 C
|
| 430 |
+
ATOM 428 O THR A 54 15.219 4.866 -6.496 1.00 0.00 O
|
| 431 |
+
ATOM 429 CB THR A 54 16.245 2.073 -4.982 1.00 0.00 C
|
| 432 |
+
ATOM 430 OG1 THR A 54 17.459 1.392 -4.630 1.00 0.00 O
|
| 433 |
+
ATOM 431 CG2 THR A 54 15.801 1.626 -6.368 1.00 0.00 C
|
| 434 |
+
ATOM 432 N VAL A 55 14.314 4.550 -4.460 1.00 0.00 N
|
| 435 |
+
ATOM 433 CA VAL A 55 13.170 5.411 -4.752 1.00 0.00 C
|
| 436 |
+
ATOM 434 C VAL A 55 13.645 6.822 -5.085 1.00 0.00 C
|
| 437 |
+
ATOM 435 O VAL A 55 13.173 7.449 -6.046 1.00 0.00 O
|
| 438 |
+
ATOM 436 CB VAL A 55 12.176 5.394 -3.573 1.00 0.00 C
|
| 439 |
+
ATOM 437 CG1 VAL A 55 11.014 6.337 -3.844 1.00 0.00 C
|
| 440 |
+
ATOM 438 CG2 VAL A 55 11.653 3.989 -3.327 1.00 0.00 C
|
| 441 |
+
ATOM 439 N LYS A 56 14.609 7.334 -4.311 1.00 0.00 N
|
| 442 |
+
ATOM 440 CA LYS A 56 15.111 8.682 -4.547 1.00 0.00 C
|
| 443 |
+
ATOM 441 C LYS A 56 15.765 8.795 -5.912 1.00 0.00 C
|
| 444 |
+
ATOM 442 O LYS A 56 15.541 9.776 -6.630 1.00 0.00 O
|
| 445 |
+
ATOM 443 CB LYS A 56 16.085 9.074 -3.435 1.00 0.00 C
|
| 446 |
+
ATOM 444 CG LYS A 56 16.688 10.464 -3.588 1.00 0.00 C
|
| 447 |
+
ATOM 445 CD LYS A 56 17.530 10.808 -2.357 1.00 0.00 C
|
| 448 |
+
ATOM 446 CE LYS A 56 18.328 12.086 -2.536 1.00 0.00 C
|
| 449 |
+
ATOM 447 NZ LYS A 56 19.736 11.806 -2.942 1.00 0.00 N
|
| 450 |
+
ATOM 448 N ARG A 57 16.566 7.802 -6.298 1.00 0.00 N
|
| 451 |
+
ATOM 449 CA ARG A 57 17.218 7.876 -7.601 1.00 0.00 C
|
| 452 |
+
ATOM 450 C ARG A 57 16.187 7.828 -8.720 1.00 0.00 C
|
| 453 |
+
ATOM 451 O ARG A 57 16.308 8.545 -9.723 1.00 0.00 O
|
| 454 |
+
ATOM 452 CB ARG A 57 18.223 6.735 -7.750 1.00 0.00 C
|
| 455 |
+
ATOM 453 CG ARG A 57 18.733 6.552 -9.176 1.00 0.00 C
|
| 456 |
+
ATOM 454 CD ARG A 57 19.896 5.574 -9.231 1.00 0.00 C
|
| 457 |
+
ATOM 455 NE ARG A 57 20.556 5.428 -7.939 1.00 0.00 N
|
| 458 |
+
ATOM 456 CZ ARG A 57 20.508 4.330 -7.197 1.00 0.00 C
|
| 459 |
+
ATOM 457 NH1 ARG A 57 19.813 3.270 -7.577 1.00 0.00 N
|
| 460 |
+
ATOM 458 NH2 ARG A 57 21.168 4.299 -6.041 1.00 0.00 N
|
| 461 |
+
ATOM 459 N LYS A 58 15.153 7.000 -8.556 1.00 0.00 N
|
| 462 |
+
ATOM 460 CA LYS A 58 14.104 6.926 -9.565 1.00 0.00 C
|
| 463 |
+
ATOM 461 C LYS A 58 13.341 8.238 -9.668 1.00 0.00 C
|
| 464 |
+
ATOM 462 O LYS A 58 13.021 8.686 -10.776 1.00 0.00 O
|
| 465 |
+
ATOM 463 CB LYS A 58 13.179 5.744 -9.274 1.00 0.00 C
|
| 466 |
+
ATOM 464 CG LYS A 58 13.886 4.391 -9.489 1.00 0.00 C
|
| 467 |
+
ATOM 465 CD LYS A 58 13.029 3.195 -9.100 1.00 0.00 C
|
| 468 |
+
ATOM 466 CE LYS A 58 11.885 2.983 -10.060 1.00 0.00 C
|
| 469 |
+
ATOM 467 NZ LYS A 58 11.245 1.644 -9.804 1.00 0.00 N
|
| 470 |
+
ATOM 468 N MET A 59 13.040 8.871 -8.532 1.00 0.00 N
|
| 471 |
+
ATOM 469 CA MET A 59 12.391 10.176 -8.573 1.00 0.00 C
|
| 472 |
+
ATOM 470 C MET A 59 13.284 11.206 -9.264 1.00 0.00 C
|
| 473 |
+
ATOM 471 O MET A 59 12.815 11.976 -10.111 1.00 0.00 O
|
| 474 |
+
ATOM 472 CB MET A 59 12.053 10.625 -7.153 1.00 0.00 C
|
| 475 |
+
ATOM 473 CG MET A 59 11.191 11.873 -7.088 1.00 0.00 C
|
| 476 |
+
ATOM 474 SD MET A 59 9.459 11.570 -7.501 1.00 0.00 S
|
| 477 |
+
ATOM 475 CE MET A 59 8.856 10.897 -5.964 1.00 0.00 C
|
| 478 |
+
ATOM 476 N GLU A 60 14.580 11.214 -8.935 1.00 0.00 N
|
| 479 |
+
ATOM 477 CA GLU A 60 15.505 12.192 -9.505 1.00 0.00 C
|
| 480 |
+
ATOM 478 C GLU A 60 15.642 12.023 -11.010 1.00 0.00 C
|
| 481 |
+
ATOM 479 O GLU A 60 15.818 13.011 -11.735 1.00 0.00 O
|
| 482 |
+
ATOM 480 CB GLU A 60 16.875 12.041 -8.851 1.00 0.00 C
|
| 483 |
+
ATOM 481 CG GLU A 60 17.000 12.745 -7.518 1.00 0.00 C
|
| 484 |
+
ATOM 482 CD GLU A 60 18.148 12.214 -6.679 1.00 0.00 C
|
| 485 |
+
ATOM 483 OE1 GLU A 60 18.876 11.304 -7.137 1.00 0.00 O
|
| 486 |
+
ATOM 484 OE2 GLU A 60 18.328 12.720 -5.557 1.00 0.00 O
|
| 487 |
+
ATOM 485 N ASN A 61 15.579 10.788 -11.493 1.00 0.00 N
|
| 488 |
+
ATOM 486 CA ASN A 61 15.706 10.471 -12.909 1.00 0.00 C
|
| 489 |
+
ATOM 487 C ASN A 61 14.380 10.494 -13.652 1.00 0.00 C
|
| 490 |
+
ATOM 488 O ASN A 61 14.344 10.135 -14.833 1.00 0.00 O
|
| 491 |
+
ATOM 489 CB ASN A 61 16.374 9.107 -13.091 1.00 0.00 C
|
| 492 |
+
ATOM 490 CG ASN A 61 17.760 9.048 -12.486 1.00 0.00 C
|
| 493 |
+
ATOM 491 OD1 ASN A 61 18.409 10.074 -12.301 1.00 0.00 O
|
| 494 |
+
ATOM 492 ND2 ASN A 61 18.221 7.840 -12.182 1.00 0.00 N
|
| 495 |
+
ATOM 493 N ARG A 62 13.297 10.906 -12.996 1.00 0.00 N
|
| 496 |
+
ATOM 494 CA ARG A 62 11.968 10.951 -13.604 1.00 0.00 C
|
| 497 |
+
ATOM 495 C ARG A 62 11.514 9.578 -14.084 1.00 0.00 C
|
| 498 |
+
ATOM 496 O ARG A 62 10.796 9.456 -15.082 1.00 0.00 O
|
| 499 |
+
ATOM 497 CB ARG A 62 11.854 12.005 -14.708 1.00 0.00 C
|
| 500 |
+
ATOM 498 CG ARG A 62 12.082 13.413 -14.190 1.00 0.00 C
|
| 501 |
+
ATOM 499 CD ARG A 62 11.838 14.431 -15.280 1.00 0.00 C
|
| 502 |
+
ATOM 500 NE ARG A 62 13.087 14.832 -15.908 1.00 0.00 N
|
| 503 |
+
ATOM 501 CZ ARG A 62 13.176 15.719 -16.888 1.00 0.00 C
|
| 504 |
+
ATOM 502 NH1 ARG A 62 12.102 16.328 -17.367 1.00 0.00 N
|
| 505 |
+
ATOM 503 NH2 ARG A 62 14.369 15.994 -17.407 1.00 0.00 N
|
| 506 |
+
ATOM 504 N ASP A 63 11.928 8.534 -13.362 1.00 0.00 N
|
| 507 |
+
ATOM 505 CA ASP A 63 11.515 7.184 -13.714 1.00 0.00 C
|
| 508 |
+
ATOM 506 C ASP A 63 10.037 6.979 -13.404 1.00 0.00 C
|
| 509 |
+
ATOM 507 O ASP A 63 9.329 6.317 -14.168 1.00 0.00 O
|
| 510 |
+
ATOM 508 CB ASP A 63 12.372 6.174 -12.955 1.00 0.00 C
|
| 511 |
+
ATOM 509 CG ASP A 63 12.502 4.853 -13.679 1.00 0.00 C
|
| 512 |
+
ATOM 510 OD1 ASP A 63 11.711 4.564 -14.599 1.00 0.00 O
|
| 513 |
+
ATOM 511 OD2 ASP A 63 13.385 4.066 -13.284 1.00 0.00 O
|
| 514 |
+
ATOM 512 N TYR A 64 9.541 7.558 -12.306 1.00 0.00 N
|
| 515 |
+
ATOM 513 CA TYR A 64 8.134 7.407 -11.951 1.00 0.00 C
|
| 516 |
+
ATOM 514 C TYR A 64 7.268 8.264 -12.859 1.00 0.00 C
|
| 517 |
+
ATOM 515 O TYR A 64 7.489 9.470 -12.992 1.00 0.00 O
|
| 518 |
+
ATOM 516 CB TYR A 64 7.897 7.811 -10.494 1.00 0.00 C
|
| 519 |
+
ATOM 517 CG TYR A 64 8.595 6.907 -9.517 1.00 0.00 C
|
| 520 |
+
ATOM 518 CD1 TYR A 64 8.345 5.540 -9.506 1.00 0.00 C
|
| 521 |
+
ATOM 519 CD2 TYR A 64 9.491 7.425 -8.589 1.00 0.00 C
|
| 522 |
+
ATOM 520 CE1 TYR A 64 8.997 4.697 -8.615 1.00 0.00 C
|
| 523 |
+
ATOM 521 CE2 TYR A 64 10.139 6.598 -7.688 1.00 0.00 C
|
| 524 |
+
ATOM 522 CZ TYR A 64 9.889 5.242 -7.707 1.00 0.00 C
|
| 525 |
+
ATOM 523 OH TYR A 64 10.543 4.426 -6.810 1.00 0.00 O
|
| 526 |
+
ATOM 524 N ARG A 65 6.282 7.638 -13.487 1.00 0.00 N
|
| 527 |
+
ATOM 525 CA ARG A 65 5.366 8.362 -14.356 1.00 0.00 C
|
| 528 |
+
ATOM 526 C ARG A 65 4.197 8.969 -13.597 1.00 0.00 C
|
| 529 |
+
ATOM 527 O ARG A 65 3.593 9.938 -14.076 1.00 0.00 O
|
| 530 |
+
ATOM 528 CB ARG A 65 4.795 7.421 -15.421 1.00 0.00 C
|
| 531 |
+
ATOM 529 CG ARG A 65 5.820 6.724 -16.288 1.00 0.00 C
|
| 532 |
+
ATOM 530 CD ARG A 65 6.420 7.693 -17.270 1.00 0.00 C
|
| 533 |
+
ATOM 531 NE ARG A 65 5.423 8.222 -18.195 1.00 0.00 N
|
| 534 |
+
ATOM 532 CZ ARG A 65 5.278 9.509 -18.485 1.00 0.00 C
|
| 535 |
+
ATOM 533 NH1 ARG A 65 6.079 10.431 -17.970 1.00 0.00 N
|
| 536 |
+
ATOM 534 NH2 ARG A 65 4.296 9.884 -19.302 1.00 0.00 N
|
| 537 |
+
ATOM 535 N ASP A 66 3.871 8.436 -12.422 1.00 0.00 N
|
| 538 |
+
ATOM 536 CA ASP A 66 2.759 8.956 -11.643 1.00 0.00 C
|
| 539 |
+
ATOM 537 C ASP A 66 2.945 8.547 -10.189 1.00 0.00 C
|
| 540 |
+
ATOM 538 O ASP A 66 3.843 7.770 -9.850 1.00 0.00 O
|
| 541 |
+
ATOM 539 CB ASP A 66 1.420 8.451 -12.183 1.00 0.00 C
|
| 542 |
+
ATOM 540 CG ASP A 66 1.446 6.977 -12.491 1.00 0.00 C
|
| 543 |
+
ATOM 541 OD1 ASP A 66 1.160 6.599 -13.649 1.00 0.00 O
|
| 544 |
+
ATOM 542 OD2 ASP A 66 1.779 6.187 -11.580 1.00 0.00 O
|
| 545 |
+
ATOM 543 N ALA A 67 2.062 9.075 -9.337 1.00 0.00 N
|
| 546 |
+
ATOM 544 CA ALA A 67 2.168 8.834 -7.902 1.00 0.00 C
|
| 547 |
+
ATOM 545 C ALA A 67 1.938 7.372 -7.564 1.00 0.00 C
|
| 548 |
+
ATOM 546 O ALA A 67 2.538 6.849 -6.613 1.00 0.00 O
|
| 549 |
+
ATOM 547 CB ALA A 67 1.148 9.695 -7.163 1.00 0.00 C
|
| 550 |
+
ATOM 548 N GLN A 68 1.077 6.699 -8.326 1.00 0.00 N
|
| 551 |
+
ATOM 549 CA GLN A 68 0.778 5.301 -8.045 1.00 0.00 C
|
| 552 |
+
ATOM 550 C GLN A 68 2.020 4.437 -8.190 1.00 0.00 C
|
| 553 |
+
ATOM 551 O GLN A 68 2.238 3.514 -7.398 1.00 0.00 O
|
| 554 |
+
ATOM 552 CB GLN A 68 -0.338 4.797 -8.965 1.00 0.00 C
|
| 555 |
+
ATOM 553 CG GLN A 68 -1.721 5.443 -8.741 1.00 0.00 C
|
| 556 |
+
ATOM 554 CD GLN A 68 -1.823 6.942 -9.063 1.00 0.00 C
|
| 557 |
+
ATOM 555 OE1 GLN A 68 -1.163 7.473 -9.967 1.00 0.00 O
|
| 558 |
+
ATOM 556 NE2 GLN A 68 -2.671 7.630 -8.307 1.00 0.00 N
|
| 559 |
+
ATOM 557 N GLU A 69 2.852 4.723 -9.193 1.00 0.00 N
|
| 560 |
+
ATOM 558 CA GLU A 69 4.083 3.962 -9.382 1.00 0.00 C
|
| 561 |
+
ATOM 559 C GLU A 69 5.044 4.169 -8.217 1.00 0.00 C
|
| 562 |
+
ATOM 560 O GLU A 69 5.677 3.217 -7.735 1.00 0.00 O
|
| 563 |
+
ATOM 561 CB GLU A 69 4.736 4.372 -10.702 1.00 0.00 C
|
| 564 |
+
ATOM 562 CG GLU A 69 5.782 3.399 -11.173 1.00 0.00 C
|
| 565 |
+
ATOM 563 CD GLU A 69 6.523 3.853 -12.421 1.00 0.00 C
|
| 566 |
+
ATOM 564 OE1 GLU A 69 6.035 4.760 -13.129 1.00 0.00 O
|
| 567 |
+
ATOM 565 OE2 GLU A 69 7.615 3.305 -12.676 1.00 0.00 O
|
| 568 |
+
ATOM 566 N PHE A 70 5.170 5.412 -7.760 1.00 0.00 N
|
| 569 |
+
ATOM 567 CA PHE A 70 5.969 5.703 -6.575 1.00 0.00 C
|
| 570 |
+
ATOM 568 C PHE A 70 5.452 4.954 -5.351 1.00 0.00 C
|
| 571 |
+
ATOM 569 O PHE A 70 6.228 4.329 -4.621 1.00 0.00 O
|
| 572 |
+
ATOM 570 CB PHE A 70 5.956 7.216 -6.358 1.00 0.00 C
|
| 573 |
+
ATOM 571 CG PHE A 70 6.378 7.663 -4.982 1.00 0.00 C
|
| 574 |
+
ATOM 572 CD1 PHE A 70 7.713 7.886 -4.686 1.00 0.00 C
|
| 575 |
+
ATOM 573 CD2 PHE A 70 5.435 7.896 -3.997 1.00 0.00 C
|
| 576 |
+
ATOM 574 CE1 PHE A 70 8.094 8.338 -3.431 1.00 0.00 C
|
| 577 |
+
ATOM 575 CE2 PHE A 70 5.818 8.346 -2.740 1.00 0.00 C
|
| 578 |
+
ATOM 576 CZ PHE A 70 7.146 8.558 -2.462 1.00 0.00 C
|
| 579 |
+
ATOM 577 N ALA A 71 4.141 5.014 -5.103 1.00 0.00 N
|
| 580 |
+
ATOM 578 CA ALA A 71 3.591 4.382 -3.911 1.00 0.00 C
|
| 581 |
+
ATOM 579 C ALA A 71 3.788 2.876 -3.949 1.00 0.00 C
|
| 582 |
+
ATOM 580 O ALA A 71 4.074 2.257 -2.917 1.00 0.00 O
|
| 583 |
+
ATOM 581 CB ALA A 71 2.104 4.707 -3.777 1.00 0.00 C
|
| 584 |
+
ATOM 582 N ALA A 72 3.666 2.275 -5.132 1.00 0.00 N
|
| 585 |
+
ATOM 583 CA ALA A 72 3.887 0.837 -5.232 1.00 0.00 C
|
| 586 |
+
ATOM 584 C ALA A 72 5.307 0.458 -4.821 1.00 0.00 C
|
| 587 |
+
ATOM 585 O ALA A 72 5.509 -0.578 -4.181 1.00 0.00 O
|
| 588 |
+
ATOM 586 CB ALA A 72 3.548 0.341 -6.636 1.00 0.00 C
|
| 589 |
+
ATOM 587 N ASP A 73 6.310 1.263 -5.193 1.00 0.00 N
|
| 590 |
+
ATOM 588 CA ASP A 73 7.686 0.975 -4.780 1.00 0.00 C
|
| 591 |
+
ATOM 589 C ASP A 73 7.878 1.147 -3.280 1.00 0.00 C
|
| 592 |
+
ATOM 590 O ASP A 73 8.526 0.315 -2.639 1.00 0.00 O
|
| 593 |
+
ATOM 591 CB ASP A 73 8.672 1.877 -5.515 1.00 0.00 C
|
| 594 |
+
ATOM 592 CG ASP A 73 9.315 1.215 -6.712 1.00 0.00 C
|
| 595 |
+
ATOM 593 OD1 ASP A 73 9.046 0.026 -6.981 1.00 0.00 O
|
| 596 |
+
ATOM 594 OD2 ASP A 73 10.129 1.880 -7.389 1.00 0.00 O
|
| 597 |
+
ATOM 595 N VAL A 74 7.352 2.225 -2.694 1.00 0.00 N
|
| 598 |
+
ATOM 596 CA VAL A 74 7.492 2.389 -1.250 1.00 0.00 C
|
| 599 |
+
ATOM 597 C VAL A 74 6.828 1.230 -0.518 1.00 0.00 C
|
| 600 |
+
ATOM 598 O VAL A 74 7.385 0.666 0.442 1.00 0.00 O
|
| 601 |
+
ATOM 599 CB VAL A 74 6.947 3.756 -0.799 1.00 0.00 C
|
| 602 |
+
ATOM 600 CG1 VAL A 74 7.004 3.868 0.714 1.00 0.00 C
|
| 603 |
+
ATOM 601 CG2 VAL A 74 7.745 4.890 -1.439 1.00 0.00 C
|
| 604 |
+
ATOM 602 N ARG A 75 5.638 0.839 -0.974 1.00 0.00 N
|
| 605 |
+
ATOM 603 CA ARG A 75 4.943 -0.264 -0.317 1.00 0.00 C
|
| 606 |
+
ATOM 604 C ARG A 75 5.654 -1.591 -0.535 1.00 0.00 C
|
| 607 |
+
ATOM 605 O ARG A 75 5.640 -2.455 0.355 1.00 0.00 O
|
| 608 |
+
ATOM 606 CB ARG A 75 3.498 -0.319 -0.795 1.00 0.00 C
|
| 609 |
+
ATOM 607 CG ARG A 75 2.690 0.868 -0.291 1.00 0.00 C
|
| 610 |
+
ATOM 608 CD ARG A 75 1.411 1.047 -1.064 1.00 0.00 C
|
| 611 |
+
ATOM 609 NE ARG A 75 0.576 2.096 -0.496 1.00 0.00 N
|
| 612 |
+
ATOM 610 CZ ARG A 75 -0.377 2.714 -1.170 1.00 0.00 C
|
| 613 |
+
ATOM 611 NH1 ARG A 75 -0.607 2.439 -2.442 1.00 0.00 N
|
| 614 |
+
ATOM 612 NH2 ARG A 75 -1.111 3.643 -0.554 1.00 0.00 N
|
| 615 |
+
ATOM 613 N LEU A 76 6.293 -1.767 -1.694 1.00 0.00 N
|
| 616 |
+
ATOM 614 CA LEU A 76 7.088 -2.967 -1.940 1.00 0.00 C
|
| 617 |
+
ATOM 615 C LEU A 76 8.219 -3.077 -0.925 1.00 0.00 C
|
| 618 |
+
ATOM 616 O LEU A 76 8.508 -4.165 -0.402 1.00 0.00 O
|
| 619 |
+
ATOM 617 CB LEU A 76 7.647 -2.909 -3.358 1.00 0.00 C
|
| 620 |
+
ATOM 618 CG LEU A 76 8.710 -3.933 -3.734 1.00 0.00 C
|
| 621 |
+
ATOM 619 CD1 LEU A 76 8.144 -5.349 -3.662 1.00 0.00 C
|
| 622 |
+
ATOM 620 CD2 LEU A 76 9.224 -3.639 -5.139 1.00 0.00 C
|
| 623 |
+
ATOM 621 N MET A 77 8.853 -1.949 -0.615 1.00 0.00 N
|
| 624 |
+
ATOM 622 CA MET A 77 9.956 -1.972 0.334 1.00 0.00 C
|
| 625 |
+
ATOM 623 C MET A 77 9.472 -2.444 1.702 1.00 0.00 C
|
| 626 |
+
ATOM 624 O MET A 77 10.107 -3.297 2.336 1.00 0.00 O
|
| 627 |
+
ATOM 625 CB MET A 77 10.632 -0.598 0.365 1.00 0.00 C
|
| 628 |
+
ATOM 626 CG MET A 77 11.508 -0.301 1.568 1.00 0.00 C
|
| 629 |
+
ATOM 627 SD MET A 77 11.948 1.436 1.682 1.00 0.00 S
|
| 630 |
+
ATOM 628 CE MET A 77 10.566 2.025 2.671 1.00 0.00 C
|
| 631 |
+
ATOM 629 N PHE A 78 8.318 -1.951 2.156 1.00 0.00 N
|
| 632 |
+
ATOM 630 CA PHE A 78 7.786 -2.422 3.432 1.00 0.00 C
|
| 633 |
+
ATOM 631 C PHE A 78 7.360 -3.884 3.361 1.00 0.00 C
|
| 634 |
+
ATOM 632 O PHE A 78 7.639 -4.659 4.287 1.00 0.00 O
|
| 635 |
+
ATOM 633 CB PHE A 78 6.623 -1.537 3.885 1.00 0.00 C
|
| 636 |
+
ATOM 634 CG PHE A 78 7.032 -0.123 4.207 1.00 0.00 C
|
| 637 |
+
ATOM 635 CD1 PHE A 78 8.029 0.115 5.135 1.00 0.00 C
|
| 638 |
+
ATOM 636 CD2 PHE A 78 6.424 0.967 3.585 1.00 0.00 C
|
| 639 |
+
ATOM 637 CE1 PHE A 78 8.411 1.413 5.455 1.00 0.00 C
|
| 640 |
+
ATOM 638 CE2 PHE A 78 6.804 2.269 3.908 1.00 0.00 C
|
| 641 |
+
ATOM 639 CZ PHE A 78 7.800 2.481 4.834 1.00 0.00 C
|
| 642 |
+
ATOM 640 N SER A 79 6.700 -4.275 2.267 1.00 0.00 N
|
| 643 |
+
ATOM 641 CA SER A 79 6.237 -5.655 2.118 1.00 0.00 C
|
| 644 |
+
ATOM 642 C SER A 79 7.393 -6.642 2.165 1.00 0.00 C
|
| 645 |
+
ATOM 643 O SER A 79 7.251 -7.746 2.708 1.00 0.00 O
|
| 646 |
+
ATOM 644 CB SER A 79 5.480 -5.802 0.802 1.00 0.00 C
|
| 647 |
+
ATOM 645 OG SER A 79 4.290 -5.032 0.821 1.00 0.00 O
|
| 648 |
+
ATOM 646 N ASN A 80 8.537 -6.274 1.591 1.00 0.00 N
|
| 649 |
+
ATOM 647 CA ASN A 80 9.691 -7.164 1.637 1.00 0.00 C
|
| 650 |
+
ATOM 648 C ASN A 80 10.088 -7.436 3.076 1.00 0.00 C
|
| 651 |
+
ATOM 649 O ASN A 80 10.433 -8.567 3.435 1.00 0.00 O
|
| 652 |
+
ATOM 650 CB ASN A 80 10.858 -6.515 0.894 1.00 0.00 C
|
| 653 |
+
ATOM 651 CG ASN A 80 10.679 -6.524 -0.603 1.00 0.00 C
|
| 654 |
+
ATOM 652 OD1 ASN A 80 9.853 -7.255 -1.143 1.00 0.00 O
|
| 655 |
+
ATOM 653 ND2 ASN A 80 11.474 -5.710 -1.291 1.00 0.00 N
|
| 656 |
+
ATOM 654 N CYS A 81 10.040 -6.404 3.911 1.00 0.00 N
|
| 657 |
+
ATOM 655 CA CYS A 81 10.357 -6.565 5.319 1.00 0.00 C
|
| 658 |
+
ATOM 656 C CYS A 81 9.345 -7.475 6.008 1.00 0.00 C
|
| 659 |
+
ATOM 657 O CYS A 81 9.722 -8.360 6.788 1.00 0.00 O
|
| 660 |
+
ATOM 658 CB CYS A 81 10.416 -5.179 5.963 1.00 0.00 C
|
| 661 |
+
ATOM 659 SG CYS A 81 11.049 -5.147 7.631 1.00 0.00 S
|
| 662 |
+
ATOM 660 N TYR A 82 8.050 -7.283 5.722 1.00 0.00 N
|
| 663 |
+
ATOM 661 CA TYR A 82 7.012 -8.134 6.300 1.00 0.00 C
|
| 664 |
+
ATOM 662 C TYR A 82 7.106 -9.566 5.793 1.00 0.00 C
|
| 665 |
+
ATOM 663 O TYR A 82 6.684 -10.498 6.489 1.00 0.00 O
|
| 666 |
+
ATOM 664 CB TYR A 82 5.622 -7.587 5.960 1.00 0.00 C
|
| 667 |
+
ATOM 665 CG TYR A 82 5.396 -6.144 6.336 1.00 0.00 C
|
| 668 |
+
ATOM 666 CD1 TYR A 82 6.015 -5.585 7.447 1.00 0.00 C
|
| 669 |
+
ATOM 667 CD2 TYR A 82 4.546 -5.335 5.583 1.00 0.00 C
|
| 670 |
+
ATOM 668 CE1 TYR A 82 5.797 -4.252 7.795 1.00 0.00 C
|
| 671 |
+
ATOM 669 CE2 TYR A 82 4.334 -3.996 5.917 1.00 0.00 C
|
| 672 |
+
ATOM 670 CZ TYR A 82 4.968 -3.467 7.021 1.00 0.00 C
|
| 673 |
+
ATOM 671 OH TYR A 82 4.764 -2.138 7.356 1.00 0.00 O
|
| 674 |
+
ATOM 672 N LYS A 83 7.641 -9.763 4.589 1.00 0.00 N
|
| 675 |
+
ATOM 673 CA LYS A 83 7.754 -11.099 4.020 1.00 0.00 C
|
| 676 |
+
ATOM 674 C LYS A 83 8.931 -11.855 4.625 1.00 0.00 C
|
| 677 |
+
ATOM 675 O LYS A 83 8.816 -13.046 4.937 1.00 0.00 O
|
| 678 |
+
ATOM 676 CB LYS A 83 7.925 -10.965 2.509 1.00 0.00 C
|
| 679 |
+
ATOM 677 CG LYS A 83 8.116 -12.279 1.770 1.00 0.00 C
|
| 680 |
+
ATOM 678 CD LYS A 83 8.413 -12.064 0.274 1.00 0.00 C
|
| 681 |
+
ATOM 679 CE LYS A 83 7.203 -11.594 -0.519 1.00 0.00 C
|
| 682 |
+
ATOM 680 NZ LYS A 83 7.500 -11.034 -1.869 1.00 0.00 N
|
| 683 |
+
ATOM 681 N TYR A 84 10.064 -11.183 4.810 1.00 0.00 N
|
| 684 |
+
ATOM 682 CA TYR A 84 11.295 -11.867 5.176 1.00 0.00 C
|
| 685 |
+
ATOM 683 C TYR A 84 11.354 -12.213 6.656 1.00 0.00 C
|
| 686 |
+
ATOM 684 O TYR A 84 11.912 -13.263 7.016 1.00 0.00 O
|
| 687 |
+
ATOM 685 CB TYR A 84 12.511 -11.014 4.767 1.00 0.00 C
|
| 688 |
+
ATOM 686 CG TYR A 84 13.784 -11.753 5.089 1.00 0.00 C
|
| 689 |
+
ATOM 687 CD1 TYR A 84 14.238 -12.774 4.269 1.00 0.00 C
|
| 690 |
+
ATOM 688 CD2 TYR A 84 14.495 -11.486 6.255 1.00 0.00 C
|
| 691 |
+
ATOM 689 CE1 TYR A 84 15.388 -13.492 4.586 1.00 0.00 C
|
| 692 |
+
ATOM 690 CE2 TYR A 84 15.645 -12.206 6.580 1.00 0.00 C
|
| 693 |
+
ATOM 691 CZ TYR A 84 16.071 -13.214 5.745 1.00 0.00 C
|
| 694 |
+
ATOM 692 OH TYR A 84 17.208 -13.935 6.069 1.00 0.00 O
|
| 695 |
+
ATOM 693 N ASN A 85 10.792 -11.373 7.519 1.00 0.00 N
|
| 696 |
+
ATOM 694 CA ASN A 85 11.048 -11.464 8.946 1.00 0.00 C
|
| 697 |
+
ATOM 695 C ASN A 85 9.824 -11.947 9.706 1.00 0.00 C
|
| 698 |
+
ATOM 696 O ASN A 85 8.690 -11.683 9.297 1.00 0.00 O
|
| 699 |
+
ATOM 697 CB ASN A 85 11.399 -10.080 9.495 1.00 0.00 C
|
| 700 |
+
ATOM 698 CG ASN A 85 12.625 -9.504 8.855 1.00 0.00 C
|
| 701 |
+
ATOM 699 OD1 ASN A 85 13.743 -9.890 9.194 1.00 0.00 O
|
| 702 |
+
ATOM 700 ND2 ASN A 85 12.432 -8.590 7.906 1.00 0.00 N
|
| 703 |
+
ATOM 701 N PRO A 86 10.025 -12.618 10.838 1.00 0.00 N
|
| 704 |
+
ATOM 702 CA PRO A 86 8.912 -12.884 11.752 1.00 0.00 C
|
| 705 |
+
ATOM 703 C PRO A 86 8.230 -11.584 12.136 1.00 0.00 C
|
| 706 |
+
ATOM 704 O PRO A 86 8.889 -10.539 12.272 1.00 0.00 O
|
| 707 |
+
ATOM 705 CB PRO A 86 9.601 -13.513 12.974 1.00 0.00 C
|
| 708 |
+
ATOM 706 CG PRO A 86 10.900 -14.039 12.461 1.00 0.00 C
|
| 709 |
+
ATOM 707 CD PRO A 86 11.314 -13.086 11.378 1.00 0.00 C
|
| 710 |
+
ATOM 708 N PRO A 87 6.907 -11.603 12.322 1.00 0.00 N
|
| 711 |
+
ATOM 709 CA PRO A 87 6.178 -10.347 12.558 1.00 0.00 C
|
| 712 |
+
ATOM 710 C PRO A 87 6.541 -9.638 13.848 1.00 0.00 C
|
| 713 |
+
ATOM 711 O PRO A 87 6.225 -8.451 13.973 1.00 0.00 O
|
| 714 |
+
ATOM 712 CB PRO A 87 4.705 -10.780 12.547 1.00 0.00 C
|
| 715 |
+
ATOM 713 CG PRO A 87 4.743 -12.252 12.864 1.00 0.00 C
|
| 716 |
+
ATOM 714 CD PRO A 87 6.012 -12.771 12.244 1.00 0.00 C
|
| 717 |
+
ATOM 715 N ASP A 88 7.166 -10.312 14.812 1.00 0.00 N
|
| 718 |
+
ATOM 716 CA ASP A 88 7.556 -9.675 16.065 1.00 0.00 C
|
| 719 |
+
ATOM 717 C ASP A 88 8.961 -9.084 16.047 1.00 0.00 C
|
| 720 |
+
ATOM 718 O ASP A 88 9.409 -8.578 17.078 1.00 0.00 O
|
| 721 |
+
ATOM 719 CB ASP A 88 7.378 -10.635 17.254 1.00 0.00 C
|
| 722 |
+
ATOM 720 CG ASP A 88 8.347 -11.805 17.219 1.00 0.00 C
|
| 723 |
+
ATOM 721 OD1 ASP A 88 8.412 -12.550 18.223 1.00 0.00 O
|
| 724 |
+
ATOM 722 OD2 ASP A 88 9.005 -12.023 16.180 1.00 0.00 O
|
| 725 |
+
ATOM 723 N HIS A 89 9.660 -9.117 14.911 1.00 0.00 N
|
| 726 |
+
ATOM 724 CA HIS A 89 11.024 -8.620 14.875 1.00 0.00 C
|
| 727 |
+
ATOM 725 C HIS A 89 11.044 -7.097 14.951 1.00 0.00 C
|
| 728 |
+
ATOM 726 O HIS A 89 10.147 -6.414 14.451 1.00 0.00 O
|
| 729 |
+
ATOM 727 CB HIS A 89 11.728 -9.074 13.599 1.00 0.00 C
|
| 730 |
+
ATOM 728 CG HIS A 89 13.214 -8.960 13.671 1.00 0.00 C
|
| 731 |
+
ATOM 729 ND1 HIS A 89 13.877 -7.760 13.527 1.00 0.00 N
|
| 732 |
+
ATOM 730 CD2 HIS A 89 14.167 -9.897 13.894 1.00 0.00 C
|
| 733 |
+
ATOM 731 CE1 HIS A 89 15.176 -7.962 13.656 1.00 0.00 C
|
| 734 |
+
ATOM 732 NE2 HIS A 89 15.376 -9.249 13.887 1.00 0.00 N
|
| 735 |
+
ATOM 733 N ASP A 90 12.103 -6.572 15.569 1.00 0.00 N
|
| 736 |
+
ATOM 734 CA ASP A 90 12.253 -5.128 15.715 1.00 0.00 C
|
| 737 |
+
ATOM 735 C ASP A 90 12.238 -4.418 14.366 1.00 0.00 C
|
| 738 |
+
ATOM 736 O ASP A 90 11.709 -3.309 14.255 1.00 0.00 O
|
| 739 |
+
ATOM 737 CB ASP A 90 13.559 -4.821 16.449 1.00 0.00 C
|
| 740 |
+
ATOM 738 CG ASP A 90 13.481 -5.110 17.938 1.00 0.00 C
|
| 741 |
+
ATOM 739 OD1 ASP A 90 14.538 -5.061 18.602 1.00 0.00 O
|
| 742 |
+
ATOM 740 OD2 ASP A 90 12.375 -5.381 18.448 1.00 0.00 O
|
| 743 |
+
ATOM 741 N VAL A 91 12.832 -5.021 13.331 1.00 0.00 N
|
| 744 |
+
ATOM 742 CA VAL A 91 12.851 -4.337 12.039 1.00 0.00 C
|
| 745 |
+
ATOM 743 C VAL A 91 11.441 -4.202 11.467 1.00 0.00 C
|
| 746 |
+
ATOM 744 O VAL A 91 11.134 -3.224 10.771 1.00 0.00 O
|
| 747 |
+
ATOM 745 CB VAL A 91 13.843 -5.009 11.066 1.00 0.00 C
|
| 748 |
+
ATOM 746 CG1 VAL A 91 13.306 -6.333 10.539 1.00 0.00 C
|
| 749 |
+
ATOM 747 CG2 VAL A 91 14.168 -4.070 9.917 1.00 0.00 C
|
| 750 |
+
ATOM 748 N VAL A 92 10.566 -5.170 11.746 1.00 0.00 N
|
| 751 |
+
ATOM 749 CA VAL A 92 9.173 -5.073 11.323 1.00 0.00 C
|
| 752 |
+
ATOM 750 C VAL A 92 8.461 -3.943 12.055 1.00 0.00 C
|
| 753 |
+
ATOM 751 O VAL A 92 7.668 -3.207 11.460 1.00 0.00 O
|
| 754 |
+
ATOM 752 CB VAL A 92 8.467 -6.432 11.498 1.00 0.00 C
|
| 755 |
+
ATOM 753 CG1 VAL A 92 6.966 -6.312 11.276 1.00 0.00 C
|
| 756 |
+
ATOM 754 CG2 VAL A 92 9.062 -7.468 10.556 1.00 0.00 C
|
| 757 |
+
ATOM 755 N ALA A 93 8.736 -3.777 13.353 1.00 0.00 N
|
| 758 |
+
ATOM 756 CA ALA A 93 8.147 -2.661 14.088 1.00 0.00 C
|
| 759 |
+
ATOM 757 C ALA A 93 8.581 -1.323 13.501 1.00 0.00 C
|
| 760 |
+
ATOM 758 O ALA A 93 7.779 -0.387 13.403 1.00 0.00 O
|
| 761 |
+
ATOM 759 CB ALA A 93 8.514 -2.753 15.573 1.00 0.00 C
|
| 762 |
+
ATOM 760 N MET A 94 9.847 -1.220 13.094 1.00 0.00 N
|
| 763 |
+
ATOM 761 CA MET A 94 10.311 0.004 12.457 1.00 0.00 C
|
| 764 |
+
ATOM 762 C MET A 94 9.628 0.224 11.115 1.00 0.00 C
|
| 765 |
+
ATOM 763 O MET A 94 9.203 1.346 10.807 1.00 0.00 O
|
| 766 |
+
ATOM 764 CB MET A 94 11.830 0.007 12.306 1.00 0.00 C
|
| 767 |
+
ATOM 765 CG MET A 94 12.553 0.365 13.601 1.00 0.00 C
|
| 768 |
+
ATOM 766 SD MET A 94 14.347 0.411 13.443 1.00 0.00 S
|
| 769 |
+
ATOM 767 CE MET A 94 14.535 -1.270 13.422 1.00 0.00 C
|
| 770 |
+
ATOM 768 N ALA A 95 9.501 -0.832 10.306 1.00 0.00 N
|
| 771 |
+
ATOM 769 CA ALA A 95 8.802 -0.714 9.028 1.00 0.00 C
|
| 772 |
+
ATOM 770 C ALA A 95 7.370 -0.237 9.227 1.00 0.00 C
|
| 773 |
+
ATOM 771 O ALA A 95 6.893 0.640 8.495 1.00 0.00 O
|
| 774 |
+
ATOM 772 CB ALA A 95 8.797 -2.065 8.316 1.00 0.00 C
|
| 775 |
+
ATOM 773 N ARG A 96 6.674 -0.790 10.219 1.00 0.00 N
|
| 776 |
+
ATOM 774 CA ARG A 96 5.288 -0.407 10.454 1.00 0.00 C
|
| 777 |
+
ATOM 775 C ARG A 96 5.173 1.059 10.846 1.00 0.00 C
|
| 778 |
+
ATOM 776 O ARG A 96 4.253 1.757 10.399 1.00 0.00 O
|
| 779 |
+
ATOM 777 CB ARG A 96 4.696 -1.283 11.555 1.00 0.00 C
|
| 780 |
+
ATOM 778 CG ARG A 96 4.370 -2.688 11.085 1.00 0.00 C
|
| 781 |
+
ATOM 779 CD ARG A 96 4.025 -3.601 12.238 1.00 0.00 C
|
| 782 |
+
ATOM 780 NE ARG A 96 2.627 -3.431 12.620 1.00 0.00 N
|
| 783 |
+
ATOM 781 CZ ARG A 96 2.117 -3.776 13.795 1.00 0.00 C
|
| 784 |
+
ATOM 782 NH1 ARG A 96 2.858 -4.353 14.728 1.00 0.00 N
|
| 785 |
+
ATOM 783 NH2 ARG A 96 0.827 -3.548 14.036 1.00 0.00 N
|
| 786 |
+
ATOM 784 N LYS A 97 6.090 1.541 11.686 1.00 0.00 N
|
| 787 |
+
ATOM 785 CA LYS A 97 6.060 2.946 12.075 1.00 0.00 C
|
| 788 |
+
ATOM 786 C LYS A 97 6.323 3.861 10.886 1.00 0.00 C
|
| 789 |
+
ATOM 787 O LYS A 97 5.600 4.844 10.684 1.00 0.00 O
|
| 790 |
+
ATOM 788 CB LYS A 97 7.069 3.176 13.197 1.00 0.00 C
|
| 791 |
+
ATOM 789 CG LYS A 97 6.538 2.700 14.537 1.00 0.00 C
|
| 792 |
+
ATOM 790 CD LYS A 97 7.616 2.545 15.580 1.00 0.00 C
|
| 793 |
+
ATOM 791 CE LYS A 97 8.147 3.879 16.015 1.00 0.00 C
|
| 794 |
+
ATOM 792 NZ LYS A 97 8.982 3.687 17.228 1.00 0.00 N
|
| 795 |
+
ATOM 793 N LEU A 98 7.323 3.533 10.062 1.00 0.00 N
|
| 796 |
+
ATOM 794 CA LEU A 98 7.601 4.358 8.896 1.00 0.00 C
|
| 797 |
+
ATOM 795 C LEU A 98 6.471 4.266 7.885 1.00 0.00 C
|
| 798 |
+
ATOM 796 O LEU A 98 6.122 5.264 7.244 1.00 0.00 O
|
| 799 |
+
ATOM 797 CB LEU A 98 8.926 3.955 8.260 1.00 0.00 C
|
| 800 |
+
ATOM 798 CG LEU A 98 9.447 5.009 7.282 1.00 0.00 C
|
| 801 |
+
ATOM 799 CD1 LEU A 98 9.795 6.306 8.030 1.00 0.00 C
|
| 802 |
+
ATOM 800 CD2 LEU A 98 10.647 4.481 6.514 1.00 0.00 C
|
| 803 |
+
ATOM 801 N GLN A 99 5.856 3.094 7.744 1.00 0.00 N
|
| 804 |
+
ATOM 802 CA GLN A 99 4.775 2.991 6.775 1.00 0.00 C
|
| 805 |
+
ATOM 803 C GLN A 99 3.554 3.792 7.219 1.00 0.00 C
|
| 806 |
+
ATOM 804 O GLN A 99 2.844 4.355 6.376 1.00 0.00 O
|
| 807 |
+
ATOM 805 CB GLN A 99 4.447 1.533 6.464 1.00 0.00 C
|
| 808 |
+
ATOM 806 CG GLN A 99 3.206 1.370 5.618 1.00 0.00 C
|
| 809 |
+
ATOM 807 CD GLN A 99 3.230 0.098 4.810 1.00 0.00 C
|
| 810 |
+
ATOM 808 OE1 GLN A 99 3.535 -0.970 5.326 1.00 0.00 O
|
| 811 |
+
ATOM 809 NE2 GLN A 99 2.828 0.191 3.557 1.00 0.00 N
|
| 812 |
+
ATOM 810 N ASP A 100 3.315 3.887 8.528 1.00 0.00 N
|
| 813 |
+
ATOM 811 CA ASP A 100 2.270 4.781 9.025 1.00 0.00 C
|
| 814 |
+
ATOM 812 C ASP A 100 2.527 6.221 8.598 1.00 0.00 C
|
| 815 |
+
ATOM 813 O ASP A 100 1.613 6.908 8.125 1.00 0.00 O
|
| 816 |
+
ATOM 814 CB ASP A 100 2.170 4.674 10.544 1.00 0.00 C
|
| 817 |
+
ATOM 815 CG ASP A 100 1.349 3.496 10.976 1.00 0.00 C
|
| 818 |
+
ATOM 816 OD1 ASP A 100 0.889 2.746 10.089 1.00 0.00 O
|
| 819 |
+
ATOM 817 OD2 ASP A 100 1.192 3.296 12.197 1.00 0.00 O
|
| 820 |
+
ATOM 818 N VAL A 101 3.771 6.695 8.753 1.00 0.00 N
|
| 821 |
+
ATOM 819 CA VAL A 101 4.120 8.043 8.309 1.00 0.00 C
|
| 822 |
+
ATOM 820 C VAL A 101 3.799 8.189 6.833 1.00 0.00 C
|
| 823 |
+
ATOM 821 O VAL A 101 3.156 9.153 6.403 1.00 0.00 O
|
| 824 |
+
ATOM 822 CB VAL A 101 5.608 8.331 8.578 1.00 0.00 C
|
| 825 |
+
ATOM 823 CG1 VAL A 101 5.993 9.667 7.967 1.00 0.00 C
|
| 826 |
+
ATOM 824 CG2 VAL A 101 5.901 8.307 10.075 1.00 0.00 C
|
| 827 |
+
ATOM 825 N PHE A 102 4.244 7.216 6.035 1.00 0.00 N
|
| 828 |
+
ATOM 826 CA PHE A 102 4.015 7.254 4.597 1.00 0.00 C
|
| 829 |
+
ATOM 827 C PHE A 102 2.528 7.273 4.257 1.00 0.00 C
|
| 830 |
+
ATOM 828 O PHE A 102 2.076 8.095 3.453 1.00 0.00 O
|
| 831 |
+
ATOM 829 CB PHE A 102 4.681 6.050 3.922 1.00 0.00 C
|
| 832 |
+
ATOM 830 CG PHE A 102 4.266 5.891 2.498 1.00 0.00 C
|
| 833 |
+
ATOM 831 CD1 PHE A 102 4.769 6.751 1.535 1.00 0.00 C
|
| 834 |
+
ATOM 832 CD2 PHE A 102 3.350 4.930 2.116 1.00 0.00 C
|
| 835 |
+
ATOM 833 CE1 PHE A 102 4.369 6.648 0.227 1.00 0.00 C
|
| 836 |
+
ATOM 834 CE2 PHE A 102 2.956 4.836 0.800 1.00 0.00 C
|
| 837 |
+
ATOM 835 CZ PHE A 102 3.477 5.698 -0.142 1.00 0.00 C
|
| 838 |
+
ATOM 836 N GLU A 103 1.760 6.321 4.793 1.00 0.00 N
|
| 839 |
+
ATOM 837 CA GLU A 103 0.374 6.181 4.343 1.00 0.00 C
|
| 840 |
+
ATOM 838 C GLU A 103 -0.472 7.385 4.732 1.00 0.00 C
|
| 841 |
+
ATOM 839 O GLU A 103 -1.321 7.826 3.948 1.00 0.00 O
|
| 842 |
+
ATOM 840 CB GLU A 103 -0.267 4.879 4.859 1.00 0.00 C
|
| 843 |
+
ATOM 841 CG GLU A 103 0.397 3.591 4.361 1.00 0.00 C
|
| 844 |
+
ATOM 842 CD GLU A 103 0.147 3.282 2.885 1.00 0.00 C
|
| 845 |
+
ATOM 843 OE1 GLU A 103 -0.726 3.915 2.255 1.00 0.00 O
|
| 846 |
+
ATOM 844 OE2 GLU A 103 0.872 2.406 2.334 1.00 0.00 O
|
| 847 |
+
ATOM 845 N PHE A 104 -0.249 7.944 5.916 1.00 0.00 N
|
| 848 |
+
ATOM 846 CA PHE A 104 -1.066 9.081 6.316 1.00 0.00 C
|
| 849 |
+
ATOM 847 C PHE A 104 -0.758 10.321 5.487 1.00 0.00 C
|
| 850 |
+
ATOM 848 O PHE A 104 -1.668 11.081 5.146 1.00 0.00 O
|
| 851 |
+
ATOM 849 CB PHE A 104 -0.977 9.321 7.821 1.00 0.00 C
|
| 852 |
+
ATOM 850 CG PHE A 104 -1.921 8.449 8.592 1.00 0.00 C
|
| 853 |
+
ATOM 851 CD1 PHE A 104 -1.579 7.144 8.898 1.00 0.00 C
|
| 854 |
+
ATOM 852 CD2 PHE A 104 -3.192 8.893 8.923 1.00 0.00 C
|
| 855 |
+
ATOM 853 CE1 PHE A 104 -2.462 6.314 9.573 1.00 0.00 C
|
| 856 |
+
ATOM 854 CE2 PHE A 104 -4.079 8.072 9.606 1.00 0.00 C
|
| 857 |
+
ATOM 855 CZ PHE A 104 -3.710 6.784 9.933 1.00 0.00 C
|
| 858 |
+
ATOM 856 N ARG A 105 0.499 10.516 5.098 1.00 0.00 N
|
| 859 |
+
ATOM 857 CA ARG A 105 0.793 11.656 4.240 1.00 0.00 C
|
| 860 |
+
ATOM 858 C ARG A 105 0.426 11.386 2.781 1.00 0.00 C
|
| 861 |
+
ATOM 859 O ARG A 105 -0.031 12.293 2.074 1.00 0.00 O
|
| 862 |
+
ATOM 860 CB ARG A 105 2.245 12.101 4.379 1.00 0.00 C
|
| 863 |
+
ATOM 861 CG ARG A 105 2.470 13.452 3.745 1.00 0.00 C
|
| 864 |
+
ATOM 862 CD ARG A 105 3.754 14.109 4.144 1.00 0.00 C
|
| 865 |
+
ATOM 863 NE ARG A 105 3.909 15.326 3.355 1.00 0.00 N
|
| 866 |
+
ATOM 864 CZ ARG A 105 5.065 15.930 3.130 1.00 0.00 C
|
| 867 |
+
ATOM 865 NH1 ARG A 105 6.185 15.497 3.682 1.00 0.00 N
|
| 868 |
+
ATOM 866 NH2 ARG A 105 5.095 16.994 2.327 1.00 0.00 N
|
| 869 |
+
ATOM 867 N TYR A 106 0.614 10.150 2.305 1.00 0.00 N
|
| 870 |
+
ATOM 868 CA TYR A 106 0.189 9.821 0.952 1.00 0.00 C
|
| 871 |
+
ATOM 869 C TYR A 106 -1.303 10.063 0.774 1.00 0.00 C
|
| 872 |
+
ATOM 870 O TYR A 106 -1.745 10.502 -0.298 1.00 0.00 O
|
| 873 |
+
ATOM 871 CB TYR A 106 0.571 8.373 0.620 1.00 0.00 C
|
| 874 |
+
ATOM 872 CG TYR A 106 0.315 8.007 -0.827 1.00 0.00 C
|
| 875 |
+
ATOM 873 CD1 TYR A 106 1.144 8.479 -1.839 1.00 0.00 C
|
| 876 |
+
ATOM 874 CD2 TYR A 106 -0.755 7.205 -1.183 1.00 0.00 C
|
| 877 |
+
ATOM 875 CE1 TYR A 106 0.907 8.170 -3.159 1.00 0.00 C
|
| 878 |
+
ATOM 876 CE2 TYR A 106 -1.005 6.889 -2.513 1.00 0.00 C
|
| 879 |
+
ATOM 877 CZ TYR A 106 -0.155 7.371 -3.489 1.00 0.00 C
|
| 880 |
+
ATOM 878 OH TYR A 106 -0.364 7.073 -4.821 1.00 0.00 O
|
| 881 |
+
ATOM 879 N ALA A 107 -2.083 9.821 1.829 1.00 0.00 N
|
| 882 |
+
ATOM 880 CA ALA A 107 -3.520 10.059 1.793 1.00 0.00 C
|
| 883 |
+
ATOM 881 C ALA A 107 -3.864 11.534 1.641 1.00 0.00 C
|
| 884 |
+
ATOM 882 O ALA A 107 -4.999 11.845 1.278 1.00 0.00 O
|
| 885 |
+
ATOM 883 CB ALA A 107 -4.171 9.491 3.058 1.00 0.00 C
|
| 886 |
+
ATOM 884 N LYS A 108 -2.936 12.447 1.926 1.00 0.00 N
|
| 887 |
+
ATOM 885 CA LYS A 108 -3.160 13.880 1.772 1.00 0.00 C
|
| 888 |
+
ATOM 886 C LYS A 108 -2.786 14.382 0.384 1.00 0.00 C
|
| 889 |
+
ATOM 887 O LYS A 108 -2.657 15.600 0.187 1.00 0.00 O
|
| 890 |
+
ATOM 888 CB LYS A 108 -2.385 14.649 2.842 1.00 0.00 C
|
| 891 |
+
ATOM 889 CG LYS A 108 -2.797 14.304 4.259 1.00 0.00 C
|
| 892 |
+
ATOM 890 CD LYS A 108 -1.917 15.007 5.280 1.00 0.00 C
|
| 893 |
+
ATOM 891 CE LYS A 108 -2.438 14.782 6.694 1.00 0.00 C
|
| 894 |
+
ATOM 892 NZ LYS A 108 -2.500 13.329 7.062 1.00 0.00 N
|
| 895 |
+
ATOM 893 N MET A 109 -2.613 13.480 -0.568 1.00 0.00 N
|
| 896 |
+
ATOM 894 CA MET A 109 -2.276 13.820 -1.939 1.00 0.00 C
|
| 897 |
+
ATOM 895 C MET A 109 -3.268 14.830 -2.506 1.00 0.00 C
|
| 898 |
+
ATOM 896 O MET A 109 -4.481 14.599 -2.448 1.00 0.00 O
|
| 899 |
+
ATOM 897 CB MET A 109 -2.394 12.537 -2.757 1.00 0.00 C
|
| 900 |
+
ATOM 898 CG MET A 109 -2.215 12.719 -4.241 1.00 0.00 C
|
| 901 |
+
ATOM 899 SD MET A 109 -0.481 12.983 -4.508 1.00 0.00 S
|
| 902 |
+
ATOM 900 CE MET A 109 0.101 11.330 -4.296 1.00 0.00 C
|
| 903 |
+
ATOM 901 N PRO A 110 -2.802 15.913 -3.118 1.00 0.00 N
|
| 904 |
+
ATOM 902 CA PRO A 110 -3.725 16.820 -3.793 1.00 0.00 C
|
| 905 |
+
ATOM 903 C PRO A 110 -4.274 16.221 -5.079 1.00 0.00 C
|
| 906 |
+
ATOM 904 O PRO A 110 -3.746 15.254 -5.634 1.00 0.00 O
|
| 907 |
+
ATOM 905 CB PRO A 110 -2.847 18.039 -4.065 1.00 0.00 C
|
| 908 |
+
ATOM 906 CG PRO A 110 -1.515 17.438 -4.400 1.00 0.00 C
|
| 909 |
+
ATOM 907 CD PRO A 110 -1.411 16.158 -3.550 1.00 0.00 C
|
| 910 |
+
ATOM 908 N ASP A 111 -5.384 16.808 -5.522 1.00 0.00 N
|
| 911 |
+
ATOM 909 CA ASP A 111 -6.082 16.436 -6.752 1.00 0.00 C
|
| 912 |
+
ATOM 910 C ASP A 111 -5.156 16.136 -7.925 1.00 0.00 C
|
| 913 |
+
ATOM 911 O ASP A 111 -5.578 15.541 -8.920 1.00 0.00 O
|
| 914 |
+
ATOM 912 CB ASP A 111 -7.026 17.567 -7.146 1.00 0.00 C
|
| 915 |
+
ATOM 913 CG ASP A 111 -6.408 18.934 -6.931 1.00 0.00 C
|
| 916 |
+
ATOM 914 OD1 ASP A 111 -5.374 19.224 -7.569 1.00 0.00 O
|
| 917 |
+
ATOM 915 OD2 ASP A 111 -6.950 19.714 -6.119 1.00 0.00 O
|
| 918 |
+
ATOM 916 OXT ASP A 111 -4.290 16.694 -7.318 1.00 0.00 O
|
| 919 |
+
TER 917 ASP A 111
|
| 920 |
+
END
|
7USH_82V/7USH_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5547 1.3345 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9193 -3.3723 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.5197 -3.4269 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.9605 -0.9869 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6757 1.2263 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.2616 2.5385 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.0202 -0.8578 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8967 -4.6943 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.3339 -3.6046 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.1485 -2.3687 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.5575 -1.1575 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2552 0.0483 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.7203 0.1796 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.0984 1.5833 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.6765 2.6392 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.4720 2.3323 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1590 -1.0225 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.3723 -2.1196 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.2504 -4.5864 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.0529 -2.1269 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7765 -0.0013 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.6332 1.1006 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.4625 2.3437 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.9055 1.2321 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.9071 0.2788 -1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.8822 0.2364 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.2500 1.7370 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.6568 1.1907 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.5452 -3.7677 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.0313 3.2777 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.6248 2.9545 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.1838 -1.6013 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.2167 -2.5203 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.1086 -0.5501 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.1844 -0.0092 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.6569 1.7688 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.1846 1.6629 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.7621 1.9380 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.9427 3.2751 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.9675 -0.0845 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.4818 1.8622 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.5535 1.3988 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.5133 0.7974 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
+
3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
+
4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.7002 0.1426 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9114 -3.3729 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.4789 -3.4055 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.8857 -0.9525 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.5519 1.2732 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.6859 2.1603 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.1427 -0.9015 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8365 -4.7157 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.2951 -3.6182 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.1049 -2.3862 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.5365 -1.1671 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2299 0.0356 0.7180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5243 1.3359 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.3314 2.3426 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.6384 2.6146 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-5.1819 1.5233 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1676 -1.0192 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.3875 -2.1118 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.2470 -4.5800 -0.0576 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.0103 -2.1059 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.4684 0.1298 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.2991 1.2391 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.3220 2.3824 -0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7637 1.4975 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.1690 0.1949 0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.9645 0.2129 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.9896 -0.0183 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.1895 -0.6173 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.4840 -3.7375 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.1862 3.1335 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
6.1659 1.5468 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.4841 -1.7133 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.1481 -2.5462 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.3849 1.7143 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.5381 1.2204 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.4562 1.9732 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.7972 3.2962 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.9155 1.6798 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-6.2724 1.5858 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.4983 0.1145 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.9736 2.0675 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
5.2519 2.0935 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.8084 1.3767 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
+
3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
+
4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.0859 1.3828 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9507 -3.4769 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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1.4477 -3.7710 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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2.0868 -1.3785 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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3.9568 0.6675 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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4.5441 2.8829 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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2.0602 -0.2182 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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-3.0118 -4.5960 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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|
| 14 |
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-3.0595 -2.2533 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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-2.3747 -1.1040 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.9557 0.1756 0.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.2356 0.4652 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.9069 1.7206 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.0353 2.8570 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.8563 2.5948 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9881 -1.1147 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.3056 -2.2836 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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0.0987 -4.8017 0.2781 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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1.0975 -2.4303 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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3.0667 -1.5050 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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4.0002 -0.4859 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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4.8883 1.6344 -0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.1111 2.6739 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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2.9159 1.8865 1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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2.9992 0.7926 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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-1.2219 1.2182 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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-1.7177 1.5958 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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2.4303 -4.2109 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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3.7505 3.3541 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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5.4283 3.5267 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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1.3218 -0.0981 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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-4.1251 -2.3067 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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-4.9454 -0.3615 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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-4.0233 0.6151 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-5.8010 1.9621 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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3.1037 -2.3873 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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4.7492 -0.5864 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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3.8974 3.6367 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.8905 2.1698 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
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2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
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11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
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13 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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1 16 1 0
|
| 59 |
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15 16 1 0
|
| 60 |
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11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
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3 19 1 0
|
| 64 |
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2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
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4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
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10 33 1 0
|
| 85 |
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13 34 1 0
|
| 86 |
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13 35 1 0
|
| 87 |
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14 36 1 0
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| 88 |
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14 37 1 0
|
| 89 |
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16 38 1 0
|
| 90 |
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16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.7053 0.1457 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9098 -3.3742 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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1.5287 -3.4197 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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1.9595 -0.9733 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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3.6828 1.2371 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.7216 2.1514 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.0227 -0.8685 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-3.2562 0.0427 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5782 1.3502 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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-3.5576 2.4069 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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0.2646 -4.5857 0.0836 S 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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1.0571 -2.1194 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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1.7614 0.0484 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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2.6204 1.1501 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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4.4972 2.3342 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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5.4504 1.5844 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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4.8732 0.2769 -1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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3.8706 0.2389 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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| 32 |
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| 33 |
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2.5552 -3.7574 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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6.3744 1.4909 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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6.2082 3.1285 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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0.9447 -0.0094 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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2.4677 1.9308 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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6.3850 1.4947 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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4.7680 2.2264 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
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8 9 2 0
|
| 51 |
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9 10 1 0
|
| 52 |
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10 11 2 0
|
| 53 |
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11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
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12 13 1 0
|
| 56 |
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13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
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15 16 1 0
|
| 60 |
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11 17 1 0
|
| 61 |
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2 18 2 0
|
| 62 |
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17 18 1 0
|
| 63 |
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3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
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3 20 2 0
|
| 66 |
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4 20 1 0
|
| 67 |
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18 20 1 0
|
| 68 |
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4 21 2 0
|
| 69 |
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5 22 2 0
|
| 70 |
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21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.3411 0.3856 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9348 -3.4765 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.4922 -3.7450 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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2.1375 -1.3415 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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4.0291 0.7288 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.5359 2.8994 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.9804 -0.2620 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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-3.0195 -4.6199 0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
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|
| 14 |
+
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|
| 15 |
+
-2.3792 -1.1164 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.9684 0.1588 0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.1118 1.3630 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.8048 2.6243 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.0895 2.8158 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.9312 1.6931 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9731 -1.1101 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.2826 -2.2741 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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0.1280 -4.7922 0.4755 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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1.1382 -2.4050 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.2578 -1.3755 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.2015 -0.3446 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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4.9816 1.7142 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.8928 2.5544 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.7107 1.7698 -1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9289 0.7600 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.2935 0.4316 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.0200 -0.4256 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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2.4844 -4.1765 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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3.8360 3.4288 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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5.4093 3.5405 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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1.1302 -0.2153 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-4.1476 -2.3390 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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-1.1574 1.2585 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-1.9024 1.4765 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.9266 2.5764 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-2.1959 3.5050 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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-5.9056 1.8810 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.0840 1.6309 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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3.3994 -2.1927 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
5.0607 -0.3725 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.5999 3.4680 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.5803 1.9932 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
+
3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
+
4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4813 1.3200 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9211 -3.3733 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.4763 -3.4039 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.8872 -0.9517 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.5616 1.2751 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.6908 2.1628 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.1275 -0.9036 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8551 -4.7158 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.3092 -3.6186 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.1186 -2.3867 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.5478 -1.1654 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.2414 0.0465 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.5581 0.1270 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-5.3240 1.3909 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.5571 2.5774 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.3432 2.5268 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1741 -1.0214 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.3938 -2.1124 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.2383 -4.5792 -0.1251 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.0078 -2.1055 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.4902 0.1332 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.3251 1.2431 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.3373 2.3853 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.7325 1.4942 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.1402 0.1913 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.9532 0.2116 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
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|
| 32 |
+
-2.1573 1.4186 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.4842 -3.7342 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.1894 3.1363 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
6.1920 1.5530 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.4521 -1.7184 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.1673 -2.5587 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
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|
| 39 |
+
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|
| 40 |
+
-6.2487 1.4714 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.5998 1.3499 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-3.5903 2.5020 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7926 3.4532 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.5332 0.1190 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.0162 2.0737 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
6.7688 1.3731 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
5.1998 2.0867 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
+
3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
+
4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
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|
| 4 |
+
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| 5 |
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| 6 |
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| 8 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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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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5.0249 1.6639 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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3.5493 2.9365 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9430 0.7696 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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| 33 |
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| 34 |
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5.6070 3.3745 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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| 36 |
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1.1643 -0.2013 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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3.3356 -2.1973 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 45 |
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5.0184 -0.3954 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 46 |
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3.5260 3.6162 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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3.1071 3.4552 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
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13 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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1 16 1 0
|
| 59 |
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15 16 1 0
|
| 60 |
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11 17 1 0
|
| 61 |
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2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
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3 19 1 0
|
| 64 |
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2 19 1 0
|
| 65 |
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3 20 2 0
|
| 66 |
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4 20 1 0
|
| 67 |
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18 20 1 0
|
| 68 |
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4 21 2 0
|
| 69 |
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5 22 2 0
|
| 70 |
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21 22 1 0
|
| 71 |
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5 23 1 0
|
| 72 |
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6 23 1 0
|
| 73 |
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6 24 1 0
|
| 74 |
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24 25 1 0
|
| 75 |
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25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
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6 31 1 0
|
| 83 |
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7 32 1 0
|
| 84 |
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10 33 1 0
|
| 85 |
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13 34 1 0
|
| 86 |
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13 35 1 0
|
| 87 |
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14 36 1 0
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| 88 |
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14 37 1 0
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| 89 |
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16 38 1 0
|
| 90 |
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16 39 1 0
|
| 91 |
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21 40 1 0
|
| 92 |
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22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,96 @@
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| 1 |
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7USH_82V_A_501
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| 2 |
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RDKit 3D
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| 3 |
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|
| 4 |
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| 18 |
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| 19 |
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| 20 |
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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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6.2115 3.1263 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 45 |
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| 47 |
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6.3898 1.4888 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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4 7 1 0
|
| 49 |
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2 9 1 0
|
| 50 |
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8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
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10 11 2 0
|
| 53 |
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11 12 1 0
|
| 54 |
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1 12 1 0
|
| 55 |
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12 13 1 0
|
| 56 |
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13 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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1 16 1 0
|
| 59 |
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15 16 1 0
|
| 60 |
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11 17 1 0
|
| 61 |
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2 18 2 0
|
| 62 |
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17 18 1 0
|
| 63 |
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3 19 1 0
|
| 64 |
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2 19 1 0
|
| 65 |
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3 20 2 0
|
| 66 |
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4 20 1 0
|
| 67 |
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18 20 1 0
|
| 68 |
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4 21 2 0
|
| 69 |
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|
| 70 |
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|
| 71 |
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5 23 1 0
|
| 72 |
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6 23 1 0
|
| 73 |
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6 24 1 0
|
| 74 |
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24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
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5 26 1 0
|
| 78 |
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1 27 1 0
|
| 79 |
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1 28 1 0
|
| 80 |
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3 29 1 0
|
| 81 |
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6 30 1 0
|
| 82 |
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6 31 1 0
|
| 83 |
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7 32 1 0
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| 84 |
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10 33 1 0
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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16 39 1 0
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| 91 |
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21 40 1 0
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| 92 |
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22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 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 |
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| 10 |
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5.0160 2.5623 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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2.0587 -0.2017 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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| 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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3.6317 3.0277 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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2.8700 1.9375 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9829 0.8177 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.0204 0.6161 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.9441 -0.3797 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.4483 -4.1975 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.5551 2.0983 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
5.6076 3.4102 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.3167 -0.0731 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.1153 -2.3230 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.7264 1.6010 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.2391 1.2068 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-3.1718 2.4102 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.2534 3.4709 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.2421 1.5188 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-5.8132 1.9398 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.0927 -2.3827 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.7475 -0.5906 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.0794 3.4586 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.7098 3.7900 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
+
15 16 1 0
|
| 60 |
+
11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
+
17 18 1 0
|
| 63 |
+
3 19 1 0
|
| 64 |
+
2 19 1 0
|
| 65 |
+
3 20 2 0
|
| 66 |
+
4 20 1 0
|
| 67 |
+
18 20 1 0
|
| 68 |
+
4 21 2 0
|
| 69 |
+
5 22 2 0
|
| 70 |
+
21 22 1 0
|
| 71 |
+
5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
+
24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
+
10 33 1 0
|
| 85 |
+
13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
+
14 36 1 0
|
| 88 |
+
14 37 1 0
|
| 89 |
+
16 38 1 0
|
| 90 |
+
16 39 1 0
|
| 91 |
+
21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7USH_82V/7USH_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7USH_82V_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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-4.6253 0.1346 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
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-0.9176 -3.3718 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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1.4794 -3.4058 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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1.8916 -0.9545 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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3.5681 1.2680 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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5.6972 2.1566 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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3.1304 -0.9010 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-3.2342 0.0363 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5897 1.3465 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6383 2.3984 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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-4.6437 2.6189 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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-4.8639 1.4781 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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|
| 22 |
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|
| 23 |
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0.2414 -4.5795 -0.0991 S 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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1.0115 -2.1065 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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1.4971 0.1229 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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2.3331 1.2307 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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4.3450 2.3757 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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5.7349 1.5010 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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5.1425 0.1977 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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3.9570 0.2122 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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|
| 32 |
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|
| 33 |
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2.4869 -3.7375 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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6.2003 1.5394 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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6.1960 3.1303 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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3.4528 -1.7099 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-5.8947 1.5329 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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-4.2050 1.5724 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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0.5416 0.1038 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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2.0264 2.0557 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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5.2001 2.1006 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
6.7701 1.3828 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
4 7 1 0
|
| 49 |
+
2 9 1 0
|
| 50 |
+
8 9 2 0
|
| 51 |
+
9 10 1 0
|
| 52 |
+
10 11 2 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
1 12 1 0
|
| 55 |
+
12 13 1 0
|
| 56 |
+
13 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
+
1 16 1 0
|
| 59 |
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15 16 1 0
|
| 60 |
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11 17 1 0
|
| 61 |
+
2 18 2 0
|
| 62 |
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17 18 1 0
|
| 63 |
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3 19 1 0
|
| 64 |
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2 19 1 0
|
| 65 |
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3 20 2 0
|
| 66 |
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4 20 1 0
|
| 67 |
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18 20 1 0
|
| 68 |
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4 21 2 0
|
| 69 |
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5 22 2 0
|
| 70 |
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21 22 1 0
|
| 71 |
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5 23 1 0
|
| 72 |
+
6 23 1 0
|
| 73 |
+
6 24 1 0
|
| 74 |
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24 25 1 0
|
| 75 |
+
25 26 1 0
|
| 76 |
+
7 26 2 0
|
| 77 |
+
5 26 1 0
|
| 78 |
+
1 27 1 0
|
| 79 |
+
1 28 1 0
|
| 80 |
+
3 29 1 0
|
| 81 |
+
6 30 1 0
|
| 82 |
+
6 31 1 0
|
| 83 |
+
7 32 1 0
|
| 84 |
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10 33 1 0
|
| 85 |
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13 34 1 0
|
| 86 |
+
13 35 1 0
|
| 87 |
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14 36 1 0
|
| 88 |
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14 37 1 0
|
| 89 |
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16 38 1 0
|
| 90 |
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16 39 1 0
|
| 91 |
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21 40 1 0
|
| 92 |
+
22 41 1 0
|
| 93 |
+
24 42 1 0
|
| 94 |
+
24 43 1 0
|
| 95 |
+
M END
|
| 96 |
+
$$$$
|
7UTW_NAI/7UTW_NAI_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UTW_NAI/7UTW_NAI_ligand.sdf
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
44 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.8980 -4.0790 -38.7770 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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32.1270 -4.9540 -38.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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30.6850 -3.0540 -39.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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30.8650 -3.3030 -37.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
31.4200 -3.9230 -36.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
32.1120 -2.8090 -35.3750 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
32.5820 -3.4050 -34.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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33.3090 -2.1200 -36.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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33.1100 -0.7590 -36.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
34.4960 -2.4900 -35.1630 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 15 |
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35.5340 -1.4550 -35.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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33.8890 -2.6860 -33.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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34.6180 -3.5700 -32.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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35.2770 -4.6960 -33.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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35.8760 -5.2280 -32.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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35.5400 -4.4270 -31.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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35.8120 -4.4760 -29.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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36.5970 -5.4420 -29.1690 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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35.3240 -3.5660 -29.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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34.5320 -2.5580 -29.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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34.2450 -2.4660 -30.8970 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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34.7590 -3.4140 -31.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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29.6880 -5.1270 -38.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
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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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27.7380 -6.2070 -36.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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27.4170 -7.6130 -36.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 34 |
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26.0740 -7.8940 -36.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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28.2300 -8.7370 -36.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
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28.6290 -9.7720 -36.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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27.0930 -9.3030 -37.8030 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 38 |
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27.4030 -10.6350 -38.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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25.9690 -9.2970 -36.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 40 |
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| 41 |
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| 42 |
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22.2630 -9.8130 -37.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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21.1290 -10.4120 -36.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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22.0030 -9.2640 -38.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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23.0760 -8.3220 -39.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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24.4410 -8.4550 -38.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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1 2 2 0
|
| 50 |
+
1 3 1 6
|
| 51 |
+
1 4 1 0
|
| 52 |
+
4 5 1 0
|
| 53 |
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6 5 1 6
|
| 54 |
+
6 7 1 0
|
| 55 |
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6 8 1 0
|
| 56 |
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8 9 1 1
|
| 57 |
+
8 10 1 0
|
| 58 |
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10 11 1 1
|
| 59 |
+
7 12 1 0
|
| 60 |
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10 12 1 0
|
| 61 |
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12 13 1 1
|
| 62 |
+
13 14 1 0
|
| 63 |
+
14 15 2 0
|
| 64 |
+
15 16 1 0
|
| 65 |
+
16 17 1 0
|
| 66 |
+
17 18 1 0
|
| 67 |
+
17 19 2 0
|
| 68 |
+
19 20 1 0
|
| 69 |
+
20 21 2 0
|
| 70 |
+
13 22 1 0
|
| 71 |
+
16 22 2 0
|
| 72 |
+
21 22 1 0
|
| 73 |
+
1 23 1 0
|
| 74 |
+
23 24 1 0
|
| 75 |
+
24 25 1 6
|
| 76 |
+
24 26 2 0
|
| 77 |
+
24 27 1 0
|
| 78 |
+
27 28 1 0
|
| 79 |
+
29 28 1 6
|
| 80 |
+
29 30 1 0
|
| 81 |
+
29 31 1 0
|
| 82 |
+
31 32 1 1
|
| 83 |
+
31 33 1 0
|
| 84 |
+
33 34 1 1
|
| 85 |
+
30 35 1 0
|
| 86 |
+
33 35 1 0
|
| 87 |
+
35 36 1 6
|
| 88 |
+
36 37 1 0
|
| 89 |
+
37 38 2 0
|
| 90 |
+
38 39 1 0
|
| 91 |
+
39 40 2 0
|
| 92 |
+
39 41 1 0
|
| 93 |
+
38 42 1 0
|
| 94 |
+
42 43 1 0
|
| 95 |
+
36 44 1 0
|
| 96 |
+
43 44 2 0
|
| 97 |
+
M END
|
| 98 |
+
$$$$
|
7UTW_NAI/7UTW_NAI_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UTW_NAI/7UTW_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.0955 -0.2707 -0.2848 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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2.4293 -1.7030 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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3.2094 0.4995 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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1.8814 0.6366 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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3.0006 1.1969 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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3.9875 0.1342 2.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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4.7110 -0.4141 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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5.0759 0.6990 3.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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4.6569 0.9127 4.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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6.1653 -0.3605 2.9731 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
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5.9782 -1.3534 3.9964 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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5.9467 -0.9654 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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7.0373 -0.7074 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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8.3493 -1.0502 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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9.1435 -0.7162 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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8.3011 -0.1988 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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8.5435 0.2900 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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9.8088 0.3311 -2.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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7.5005 0.7598 -3.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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6.2694 0.7029 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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5.9131 0.2523 -1.3115 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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| 27 |
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0.7856 -0.0772 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
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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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-3.3716 0.0288 -1.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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-6.7151 -1.8123 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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| 49 |
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4.1154 0.1772 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4874 1.9115 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6052 1.7560 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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3.4413 -0.6829 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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5.4599 1.6440 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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4.2930 0.0674 4.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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7.1613 0.0641 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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6.2580 -0.9402 4.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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| 58 |
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8.6677 -1.5385 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5734 0.2818 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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9.8699 1.0130 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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5.4591 1.0672 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
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1 2 2 0
|
| 79 |
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1 3 1 6
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
+
10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
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35 36 1 0
|
| 117 |
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36 37 1 0
|
| 118 |
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37 38 2 0
|
| 119 |
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38 39 1 0
|
| 120 |
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39 40 2 0
|
| 121 |
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39 41 1 0
|
| 122 |
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38 42 1 0
|
| 123 |
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42 43 1 0
|
| 124 |
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36 44 1 0
|
| 125 |
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43 44 2 0
|
| 126 |
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3 45 1 0
|
| 127 |
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5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 6
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 6
|
| 143 |
+
31 62 1 1
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 1
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.6151 1.8433 0.8990 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.1419 2.8177 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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|
| 8 |
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1.6986 0.9089 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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2.8607 1.5324 2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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3.7259 0.4604 2.8135 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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4.2226 -0.4361 1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.9519 1.0456 3.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
+
5.4019 0.1594 4.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.9847 1.0682 2.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
7.3023 1.0867 2.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.6374 -0.2122 1.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.9532 -0.1229 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.0957 -0.2771 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.7156 -0.1575 -2.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.0315 0.0989 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
8.1812 0.3194 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.1695 0.3255 -3.8456 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
9.3608 0.5208 -1.8225 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.3722 0.5403 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.3331 0.3744 0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.1979 0.1319 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.5278 0.8539 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.5803 0.2207 -1.0319 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.9171 -0.2328 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.1738 1.0755 -2.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.3284 -1.1913 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6514 -1.1633 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.3483 -2.4938 -0.6454 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.6553 -2.4840 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.5758 -2.7356 -2.1318 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.8474 -4.1251 -2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8528 -1.9585 -2.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.5411 -2.4783 -3.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.6324 -2.1308 -1.0658 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.3726 -0.9008 -0.6738 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.4679 -0.5024 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.1639 0.5705 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-7.2742 0.9488 2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-8.2368 1.5589 2.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.2093 0.6512 3.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-7.9505 1.4057 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-7.9086 0.8522 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.1705 -0.2258 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.5358 3.3941 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.3962 2.0103 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.5599 2.2931 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.1220 -0.1439 3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.7839 2.0236 3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
6.3535 0.3605 4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
5.8523 1.9607 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.9276 0.9813 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
6.1737 -1.0839 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
4.0335 -0.4738 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
7.3689 -0.1544 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
9.0808 0.1285 -4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
10.3443 0.7109 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
1.0871 -0.2155 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-3.2002 -0.3161 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-2.6139 -1.0104 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-2.7806 -3.3195 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-2.7487 -2.4334 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
-3.0559 -4.6327 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
-4.6206 -0.9056 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
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-5.3395 -3.4380 -3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
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-6.3485 -2.9599 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
-5.9469 -1.1536 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
-5.3170 0.3509 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
-6.2611 0.9624 4.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
-7.5537 2.4253 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
-8.9973 1.4592 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
-8.5035 1.3441 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-7.1672 -0.6275 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
1 2 2 0
|
| 79 |
+
1 3 1 1
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
+
10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 1
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 1
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 6
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.6872 0.8252 -1.1110 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3217 0.2860 -2.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.2306 2.3268 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.8854 0.0284 -0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.1269 -0.0019 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.0051 -1.1239 -0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.2673 -1.1438 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.3170 -0.9710 0.9462 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.2870 -1.4854 1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.5920 -1.7883 1.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
5.2467 -3.1629 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.2488 -1.6650 -0.2952 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
7.4263 -0.8242 -0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
8.6503 -1.2204 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
9.5442 -0.2572 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
8.8610 0.8162 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
9.2567 2.1267 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
10.5413 2.6059 -0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
8.3486 2.9588 0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
7.0977 2.4963 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.6024 1.2692 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.5437 0.4792 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.4800 0.8348 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.6693 1.8786 0.0212 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.8317 2.4316 -1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-1.5212 2.9934 1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.9952 0.9974 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2545 -0.0893 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.1557 -1.4145 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.1648 -1.4516 1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4419 -2.6310 -0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.0019 -3.8430 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.9609 -2.6526 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.4477 -3.9712 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.3447 -2.1094 0.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.4934 -1.1665 0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-6.4459 0.1083 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-7.4415 1.0105 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-7.3760 2.3765 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-8.3653 3.0979 1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.1668 2.8317 2.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-8.7402 0.6541 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-8.7610 -0.7610 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.6950 -1.5637 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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0.8478 2.8200 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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3.6267 0.9669 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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2.9642 -0.1527 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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3.4986 -2.0825 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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4.4968 0.0748 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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2.4904 -0.9504 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
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6.2221 -1.4608 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
4.4592 -3.1154 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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6.5398 -2.6544 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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8.8333 -2.2161 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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11.2387 1.8768 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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10.7621 3.4006 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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6.4018 3.2055 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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-2.4162 3.2171 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
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-2.5529 -0.0853 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
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-4.2591 0.0721 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
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-2.1872 -1.4841 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
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-2.9884 -2.5982 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
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-2.0388 -3.7772 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
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-5.3307 -1.9932 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
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-4.8028 -4.5720 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
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-5.6015 -2.9235 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
-5.5208 0.3137 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
-5.3048 2.3112 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
-6.1344 3.7633 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
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-9.5719 0.7647 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 75 |
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| 76 |
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|
| 77 |
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-7.7195 -2.5855 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
1 2 2 0
|
| 79 |
+
1 3 1 6
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
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10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
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17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
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13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
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24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 1
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 1
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 6
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 6
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 1
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8989 1.7970 0.0449 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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0.4303 1.0041 -1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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0.3718 3.3076 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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2.4932 1.9891 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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2.9864 2.8305 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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4.4999 2.7111 1.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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4.8867 1.3919 1.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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5.2783 2.9398 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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5.3606 4.3113 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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6.6353 2.3822 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
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7.3255 3.3520 1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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6.2419 1.1577 1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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6.2743 -0.0861 0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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5.2295 -0.9202 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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5.6160 -1.9668 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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6.9784 -1.8047 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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7.9643 -2.5765 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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0.4153 1.3061 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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|
| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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|
| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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0.2546 3.5923 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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2.5134 2.5476 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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2.7234 3.8645 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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| 53 |
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4.8631 2.3564 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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6.8896 1.0239 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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4.2139 -0.7247 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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6.8423 -4.2174 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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8.5081 -4.3510 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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10.5668 -0.7034 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 75 |
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| 76 |
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| 77 |
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|
| 78 |
+
1 2 2 0
|
| 79 |
+
1 3 1 6
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
+
10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 1
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 6
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 1
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 1
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
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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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|
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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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|
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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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|
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|
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|
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|
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|
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|
|
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|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.4187 0.6515 0.4072 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.7645 1.7735 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.3214 1.1227 1.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.4902 -0.5445 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.9393 -1.1755 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.3221 -0.6674 1.9716 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.3697 -1.2592 1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.5394 0.8309 1.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.8038 1.6102 2.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.0482 0.9285 1.9538 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.3552 0.9255 3.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.5084 -0.3621 1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
7.0110 -0.1090 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.3664 -0.2715 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.1091 0.1246 -2.2941 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
8.2866 0.5622 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
9.4642 1.1055 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
9.6384 1.3355 -3.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
10.4741 1.4185 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.2881 1.2321 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.1998 0.7468 0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
8.2466 0.4194 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.0258 -0.0421 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.8442 -0.8867 1.1199 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
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-1.7391 0.2077 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.0942 -1.7609 2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.9137 -1.6858 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6928 -0.9929 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.6914 -1.9901 -1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.7689 -2.1983 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.3349 -1.4951 -2.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
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-4.8457 -2.5910 -3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.5265 -0.7079 -2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-6.5303 -0.5999 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.9558 -1.5430 -0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.6052 -0.6872 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-7.8468 -0.1012 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-8.4740 0.7701 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-9.7652 1.4268 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-10.4389 2.0080 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-10.1566 1.4169 -0.9708 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-7.8734 1.1286 2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5525 0.4459 2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-6.0080 -0.3849 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.1200 1.6349 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.9745 -2.2520 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
2.2380 -1.0095 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
4.4941 -0.9799 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
4.2767 1.1596 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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4.4172 1.7343 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.4561 1.8551 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
7.3297 0.9604 3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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7.2972 -0.8813 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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5.3653 -0.6764 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
8.9828 0.8328 -4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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10.6083 1.3539 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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11.1228 1.5193 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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-1.4351 0.3121 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-8.2565 -0.4115 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
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-11.0001 1.9250 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
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|
| 74 |
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|
| 75 |
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-8.5663 0.8471 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
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-6.0501 0.6368 3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
-5.0600 -0.8798 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
1 2 2 0
|
| 79 |
+
1 3 1 1
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
+
10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 6
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 6
|
| 143 |
+
31 62 1 6
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 1
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8969 0.2921 -1.0958 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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|
| 7 |
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|
| 8 |
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2.3242 -0.2994 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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3.2716 0.5586 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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4.2485 -0.2846 0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 11 |
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5.1198 -1.0301 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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| 13 |
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| 14 |
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6.3093 -0.4236 1.8836 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 15 |
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| 16 |
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6.3706 -1.2301 0.5771 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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| 18 |
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7.9899 -1.8194 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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8.9503 -1.2889 -1.9469 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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9.0021 0.0288 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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9.8122 1.1052 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
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10.7852 0.9960 -2.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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9.6562 2.2982 -1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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8.7103 2.4037 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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7.8732 1.4506 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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8.0748 0.2817 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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0.2715 0.9779 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
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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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-4.1780 -0.5602 2.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 36 |
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-4.5457 0.0926 3.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-5.4332 -1.0396 1.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 38 |
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|
| 39 |
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-5.8944 0.2548 0.8827 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
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|
| 41 |
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-8.1828 0.0352 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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1.1846 1.3029 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.7580 1.2727 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.7965 1.1070 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
3.6879 -1.0083 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
5.5281 1.4309 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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5.1755 1.6526 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
7.2442 0.0561 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
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5.2598 -0.8098 3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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6.4500 -2.3019 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
7.6492 -2.8462 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
11.0758 0.0373 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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11.5125 1.6883 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
8.6138 3.3843 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-0.6090 1.0384 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-2.1776 0.6442 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-2.9822 -0.9028 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-3.2080 1.3268 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-3.4944 -1.3713 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
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-5.2355 -0.4819 3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
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-5.1771 -1.8146 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
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-7.1835 -1.7584 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 70 |
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-6.3999 0.9140 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
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-8.4988 0.3781 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
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-12.3831 -0.2627 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
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-11.1526 -0.5894 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
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-8.9834 -0.0458 -3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
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-9.0175 -1.7289 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
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-6.6786 -1.1133 -3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
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-5.2323 -0.4932 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
1 2 2 0
|
| 79 |
+
1 3 1 6
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
+
10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 6
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 1
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 1
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 1
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.3393 -0.0626 -2.2373 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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0.9549 -1.2804 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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1.5528 -0.4067 -3.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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2.7409 0.6373 -1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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3.0326 1.0623 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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3.3852 -0.1088 0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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4.5609 -0.7793 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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3.7518 0.3798 1.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.4983 -0.6418 2.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.2522 0.5874 1.6666 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
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5.8288 0.6094 2.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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5.6428 -0.6193 0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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6.8842 -0.4736 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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7.1306 -0.9617 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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8.3473 -0.6789 -1.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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8.9368 -0.0323 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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10.2216 0.5023 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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11.2147 0.4641 -1.3175 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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10.4922 1.1355 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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9.5371 1.1691 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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8.2730 0.6891 1.7023 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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8.0440 0.1035 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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0.2610 1.1058 -2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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| 49 |
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2.1578 -1.1622 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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3.8926 1.7354 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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2.2068 1.6575 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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2.5809 -0.8460 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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3.2099 1.2730 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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3.9959 -0.3642 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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5.4681 1.5374 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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6.7986 0.7391 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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5.7333 -1.5413 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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6.3840 -1.5028 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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11.9311 1.1560 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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10.8588 0.3768 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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9.8149 1.6497 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 75 |
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|
| 76 |
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|
| 77 |
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-5.0984 0.8660 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
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1 2 2 0
|
| 79 |
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1 3 1 6
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
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6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
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10 12 1 0
|
| 90 |
+
12 13 1 0
|
| 91 |
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13 14 1 0
|
| 92 |
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14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
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16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
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19 20 1 0
|
| 98 |
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20 21 2 0
|
| 99 |
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13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
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39 40 2 0
|
| 121 |
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39 41 1 0
|
| 122 |
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38 42 1 0
|
| 123 |
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42 43 1 0
|
| 124 |
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36 44 1 0
|
| 125 |
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43 44 2 0
|
| 126 |
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3 45 1 0
|
| 127 |
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5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 1
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
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11 52 1 0
|
| 134 |
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12 53 1 1
|
| 135 |
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14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
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18 56 1 0
|
| 138 |
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20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
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|
| 141 |
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28 60 1 0
|
| 142 |
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29 61 1 1
|
| 143 |
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31 62 1 6
|
| 144 |
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32 63 1 0
|
| 145 |
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33 64 1 1
|
| 146 |
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34 65 1 0
|
| 147 |
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35 66 1 6
|
| 148 |
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37 67 1 0
|
| 149 |
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41 68 1 0
|
| 150 |
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41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
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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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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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0.7480 0.9480 2.1294 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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0.7746 2.4305 1.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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0.4633 0.4085 3.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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2.1756 0.2481 1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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2.8432 0.6490 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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3.9567 -0.3411 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 11 |
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4.6913 0.0508 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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4.9971 -0.4548 1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 13 |
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4.5682 -1.2357 2.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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6.1338 -1.1329 0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 15 |
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5.8738 -2.5465 0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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6.0354 -0.4977 -0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 17 |
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7.0057 0.5609 -0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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6.7862 1.9116 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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7.9026 2.5874 -1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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8.8838 1.6234 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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10.2705 1.6947 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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10.9573 2.8894 -1.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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10.9784 0.5411 -1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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10.3149 -0.6256 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 52 |
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3.5010 -1.3225 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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5.3140 0.5345 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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5.8033 2.3510 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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| 60 |
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| 61 |
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10.9207 -1.5245 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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-4.7599 0.1432 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 78 |
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1 2 2 0
|
| 79 |
+
1 3 1 1
|
| 80 |
+
1 4 1 0
|
| 81 |
+
4 5 1 0
|
| 82 |
+
6 5 1 0
|
| 83 |
+
6 7 1 0
|
| 84 |
+
6 8 1 0
|
| 85 |
+
8 9 1 0
|
| 86 |
+
8 10 1 0
|
| 87 |
+
10 11 1 0
|
| 88 |
+
7 12 1 0
|
| 89 |
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10 12 1 0
|
| 90 |
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12 13 1 0
|
| 91 |
+
13 14 1 0
|
| 92 |
+
14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
+
17 18 1 0
|
| 96 |
+
17 19 2 0
|
| 97 |
+
19 20 1 0
|
| 98 |
+
20 21 2 0
|
| 99 |
+
13 22 1 0
|
| 100 |
+
16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 1
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
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39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
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42 43 1 0
|
| 124 |
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36 44 1 0
|
| 125 |
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43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 6
|
| 130 |
+
8 49 1 1
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 1
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 6
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 6
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 1
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,156 @@
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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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|
|
|
|
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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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.4013 0.3083 -1.2577 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.3381 -0.6204 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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2.3242 0.8347 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.4929 -0.3254 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.1208 -1.3928 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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3.0905 -1.4867 1.7784 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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4.3960 -1.8728 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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3.2860 -0.1687 2.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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|
| 14 |
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4.4800 0.4466 1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
+
5.1141 1.4221 2.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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5.3280 -0.7985 1.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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6.2783 -0.7206 0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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6.9450 -1.8043 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.7750 -1.4550 -1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.6497 -0.0772 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
8.2585 0.8787 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
9.1420 0.5464 -2.9619 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.9716 2.1881 -1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
7.1027 2.5146 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.4529 1.6916 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.7633 0.4023 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.9187 1.6642 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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-0.2743 1.7245 0.4522 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 29 |
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|
| 30 |
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|
| 31 |
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-1.6144 1.5846 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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-2.7147 0.8933 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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-2.6485 -0.5749 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 34 |
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-3.6799 -1.3365 0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-6.0467 -1.3037 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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| 42 |
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-7.4666 0.0559 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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-7.5133 1.0905 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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-6.5094 1.6131 2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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| 46 |
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-8.7133 -0.4448 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-8.4228 -1.4236 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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-7.1666 -1.7807 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 49 |
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2.2968 0.2330 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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1.0987 -1.2477 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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2.1577 -2.3188 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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2.7639 -2.2860 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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2.4071 0.4809 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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4.1272 0.3723 4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 55 |
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4.1490 0.9329 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
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5.7981 1.8377 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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5.9088 -1.0816 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 58 |
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6.7719 -2.8171 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 59 |
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9.6116 -0.3427 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 60 |
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9.7194 1.3354 -3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 61 |
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6.8997 3.5764 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 62 |
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-0.1265 3.3600 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 63 |
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| 64 |
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| 65 |
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-1.6901 -0.9999 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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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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-9.6049 1.0026 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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-6.9520 -2.4716 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
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1 2 2 0
|
| 79 |
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1 3 1 6
|
| 80 |
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1 4 1 0
|
| 81 |
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4 5 1 0
|
| 82 |
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6 5 1 0
|
| 83 |
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6 7 1 0
|
| 84 |
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6 8 1 0
|
| 85 |
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8 9 1 0
|
| 86 |
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8 10 1 0
|
| 87 |
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10 11 1 0
|
| 88 |
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7 12 1 0
|
| 89 |
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10 12 1 0
|
| 90 |
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12 13 1 0
|
| 91 |
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13 14 1 0
|
| 92 |
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14 15 2 0
|
| 93 |
+
15 16 1 0
|
| 94 |
+
16 17 1 0
|
| 95 |
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17 18 1 0
|
| 96 |
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17 19 2 0
|
| 97 |
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19 20 1 0
|
| 98 |
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20 21 2 0
|
| 99 |
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13 22 1 0
|
| 100 |
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16 22 2 0
|
| 101 |
+
21 22 1 0
|
| 102 |
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1 23 1 0
|
| 103 |
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24 23 1 6
|
| 104 |
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24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 1
|
| 130 |
+
8 49 1 1
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 1
|
| 143 |
+
31 62 1 6
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UTW_NAI/7UTW_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UTW_NAI_B_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
73 77 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8631 -1.2080 0.4466 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
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1.5181 -2.5460 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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|
| 8 |
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1.8726 0.0184 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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3.0174 0.0610 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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3.9413 1.2021 0.6268 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 11 |
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5.1474 1.1745 1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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4.3748 1.1174 -0.8340 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.4192 1.6577 -1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.6432 1.9511 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 15 |
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5.2887 3.3449 -0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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6.2540 1.5596 0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
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7.1862 0.4481 0.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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7.0676 -0.7917 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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8.0771 -1.5792 0.7187 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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8.9134 -0.7952 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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10.1482 -1.0469 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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10.8107 -2.2624 -0.5798 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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| 24 |
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10.0780 1.1289 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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8.8997 1.4853 -0.9215 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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8.3751 0.4687 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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2.6997 0.1901 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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| 53 |
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4.6074 0.0855 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 54 |
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| 55 |
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| 56 |
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4.5827 3.4220 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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| 69 |
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| 71 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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|
| 78 |
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1 2 2 0
|
| 79 |
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1 3 1 6
|
| 80 |
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1 4 1 0
|
| 81 |
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4 5 1 0
|
| 82 |
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6 5 1 0
|
| 83 |
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6 7 1 0
|
| 84 |
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6 8 1 0
|
| 85 |
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8 9 1 0
|
| 86 |
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8 10 1 0
|
| 87 |
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10 11 1 0
|
| 88 |
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7 12 1 0
|
| 89 |
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10 12 1 0
|
| 90 |
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12 13 1 0
|
| 91 |
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13 14 1 0
|
| 92 |
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14 15 2 0
|
| 93 |
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15 16 1 0
|
| 94 |
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16 17 1 0
|
| 95 |
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17 18 1 0
|
| 96 |
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17 19 2 0
|
| 97 |
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19 20 1 0
|
| 98 |
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20 21 2 0
|
| 99 |
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13 22 1 0
|
| 100 |
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16 22 2 0
|
| 101 |
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21 22 1 0
|
| 102 |
+
1 23 1 0
|
| 103 |
+
24 23 1 6
|
| 104 |
+
24 25 1 0
|
| 105 |
+
24 26 2 0
|
| 106 |
+
24 27 1 0
|
| 107 |
+
27 28 1 0
|
| 108 |
+
29 28 1 0
|
| 109 |
+
29 30 1 0
|
| 110 |
+
29 31 1 0
|
| 111 |
+
31 32 1 0
|
| 112 |
+
31 33 1 0
|
| 113 |
+
33 34 1 0
|
| 114 |
+
30 35 1 0
|
| 115 |
+
33 35 1 0
|
| 116 |
+
35 36 1 0
|
| 117 |
+
36 37 1 0
|
| 118 |
+
37 38 2 0
|
| 119 |
+
38 39 1 0
|
| 120 |
+
39 40 2 0
|
| 121 |
+
39 41 1 0
|
| 122 |
+
38 42 1 0
|
| 123 |
+
42 43 1 0
|
| 124 |
+
36 44 1 0
|
| 125 |
+
43 44 2 0
|
| 126 |
+
3 45 1 0
|
| 127 |
+
5 46 1 0
|
| 128 |
+
5 47 1 0
|
| 129 |
+
6 48 1 6
|
| 130 |
+
8 49 1 6
|
| 131 |
+
9 50 1 0
|
| 132 |
+
10 51 1 6
|
| 133 |
+
11 52 1 0
|
| 134 |
+
12 53 1 1
|
| 135 |
+
14 54 1 0
|
| 136 |
+
18 55 1 0
|
| 137 |
+
18 56 1 0
|
| 138 |
+
20 57 1 0
|
| 139 |
+
25 58 1 0
|
| 140 |
+
28 59 1 0
|
| 141 |
+
28 60 1 0
|
| 142 |
+
29 61 1 6
|
| 143 |
+
31 62 1 1
|
| 144 |
+
32 63 1 0
|
| 145 |
+
33 64 1 6
|
| 146 |
+
34 65 1 0
|
| 147 |
+
35 66 1 6
|
| 148 |
+
37 67 1 0
|
| 149 |
+
41 68 1 0
|
| 150 |
+
41 69 1 0
|
| 151 |
+
42 70 1 0
|
| 152 |
+
42 71 1 0
|
| 153 |
+
43 72 1 0
|
| 154 |
+
44 73 1 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
7UXS_OJC/7UXS_OJC_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UXS_OJC/7UXS_OJC_ligand.sdf
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
35 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-15.1060 27.0890 -18.7200 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-14.1260 27.1400 -17.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-14.6870 29.8720 -13.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-16.0190 28.0820 -18.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-15.8660 29.1360 -17.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-14.7920 29.0550 -16.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-11.9150 34.7020 -12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-11.1540 33.7240 -11.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-9.8860 33.2390 -11.9930 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-9.9620 31.7170 -11.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-11.4680 31.4870 -11.8020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-15.9820 30.8510 -16.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-14.0560 30.4510 -14.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-13.9020 31.9300 -14.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-13.4200 31.7740 -13.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-14.2010 30.5540 -12.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-15.3740 30.8690 -11.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-13.8830 28.0800 -16.8960 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-14.8770 30.1670 -16.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-16.6160 30.2750 -17.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-17.0370 28.0020 -19.6290 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-16.1210 31.9830 -12.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-9.3310 31.1820 -10.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-8.7070 33.7680 -11.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-12.9800 32.5790 -15.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-15.7650 33.4360 -10.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-17.6190 33.9470 -11.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-15.2090 34.2960 -12.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-15.1850 36.5300 -11.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-13.9880 36.1240 -13.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-13.1260 35.1520 -11.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-11.9480 32.5550 -11.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-12.0030 31.5320 -13.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-16.2110 33.4370 -11.6760 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-14.4040 35.6420 -12.2830 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1 2 2 0
|
| 41 |
+
1 4 1 0
|
| 42 |
+
4 5 2 0
|
| 43 |
+
5 6 1 0
|
| 44 |
+
8 7 1 6
|
| 45 |
+
8 9 1 0
|
| 46 |
+
9 10 1 0
|
| 47 |
+
10 11 1 0
|
| 48 |
+
3 13 1 0
|
| 49 |
+
13 14 1 0
|
| 50 |
+
14 15 1 0
|
| 51 |
+
3 16 1 0
|
| 52 |
+
15 16 1 0
|
| 53 |
+
16 17 1 1
|
| 54 |
+
2 18 1 0
|
| 55 |
+
6 18 2 0
|
| 56 |
+
6 19 1 0
|
| 57 |
+
12 19 1 0
|
| 58 |
+
13 19 1 6
|
| 59 |
+
5 20 1 0
|
| 60 |
+
12 20 2 0
|
| 61 |
+
4 21 1 0
|
| 62 |
+
17 22 1 0
|
| 63 |
+
10 23 1 1
|
| 64 |
+
9 24 1 1
|
| 65 |
+
14 25 1 6
|
| 66 |
+
7 31 1 0
|
| 67 |
+
11 32 1 0
|
| 68 |
+
8 32 1 0
|
| 69 |
+
15 33 1 6
|
| 70 |
+
11 33 1 6
|
| 71 |
+
28 34 1 0
|
| 72 |
+
22 34 1 0
|
| 73 |
+
34 27 1 1
|
| 74 |
+
26 34 2 0
|
| 75 |
+
35 30 1 6
|
| 76 |
+
28 35 1 0
|
| 77 |
+
31 35 1 0
|
| 78 |
+
29 35 2 0
|
| 79 |
+
M END
|
| 80 |
+
$$$$
|
7UXS_OJC/7UXS_OJC_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7UXS_OJC/7UXS_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.7454 -0.6150 2.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.4279 -0.8968 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.6688 1.0033 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.3664 -0.1473 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.6055 0.0488 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.2601 -0.2800 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.4654 -0.1844 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.7507 -1.1061 -0.1678 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.4461 -2.4795 0.4169 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.3548 -2.9609 -0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.5627 -1.6629 -0.7523 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.8030 0.4960 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.4173 -0.1828 -1.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6424 -1.4152 -1.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.6018 -0.7886 -0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.3777 0.5933 -0.6776 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1091 1.6027 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.6031 -0.7689 1.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.7669 -0.0079 -1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.9326 0.5262 -1.0910 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.7251 0.1309 1.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.5094 2.8012 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.9618 -3.4452 -1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.5739 -3.3468 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.0279 -2.0978 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.2340 4.7278 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.7146 3.7131 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.9642 2.2857 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.2749 3.3946 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.6850 2.6301 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.0811 0.8834 0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.4731 -0.5600 -0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.5308 -1.5962 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.9155 3.4621 0.1129 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.5191 2.3787 0.2645 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.9748 -1.2768 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.7691 0.2027 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.2691 -0.7201 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.3562 -1.1922 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.0587 -2.3933 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.7481 -3.7670 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.1898 -1.6108 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.6761 0.8240 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2.4877 -0.2204 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.2517 -2.1634 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
1.0976 -0.6414 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-0.3042 0.5757 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-0.9336 1.1860 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
0.6998 1.8693 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
8.0288 0.2994 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
8.0438 0.7734 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-3.0619 -4.4084 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-4.8453 -3.4459 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
1.6937 -2.6935 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-1.3717 4.6151 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-5.5099 3.1250 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1 2 2 0
|
| 62 |
+
1 4 1 0
|
| 63 |
+
4 5 2 0
|
| 64 |
+
5 6 1 0
|
| 65 |
+
8 7 1 0
|
| 66 |
+
8 9 1 0
|
| 67 |
+
9 10 1 0
|
| 68 |
+
10 11 1 0
|
| 69 |
+
3 13 1 0
|
| 70 |
+
13 14 1 0
|
| 71 |
+
14 15 1 0
|
| 72 |
+
3 16 1 0
|
| 73 |
+
15 16 1 0
|
| 74 |
+
16 17 1 0
|
| 75 |
+
2 18 1 0
|
| 76 |
+
6 18 2 0
|
| 77 |
+
6 19 1 0
|
| 78 |
+
12 19 1 0
|
| 79 |
+
13 19 1 0
|
| 80 |
+
5 20 1 0
|
| 81 |
+
12 20 2 0
|
| 82 |
+
4 21 1 0
|
| 83 |
+
17 22 1 0
|
| 84 |
+
10 23 1 0
|
| 85 |
+
9 24 1 0
|
| 86 |
+
14 25 1 0
|
| 87 |
+
7 31 1 0
|
| 88 |
+
11 32 1 0
|
| 89 |
+
8 32 1 0
|
| 90 |
+
15 33 1 0
|
| 91 |
+
11 33 1 0
|
| 92 |
+
28 34 1 0
|
| 93 |
+
22 34 1 0
|
| 94 |
+
34 27 1 1
|
| 95 |
+
26 34 2 0
|
| 96 |
+
35 30 1 1
|
| 97 |
+
28 35 1 0
|
| 98 |
+
31 35 1 0
|
| 99 |
+
29 35 2 0
|
| 100 |
+
2 36 1 0
|
| 101 |
+
7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 6
|
| 104 |
+
9 40 1 1
|
| 105 |
+
10 41 1 1
|
| 106 |
+
11 42 1 6
|
| 107 |
+
12 43 1 0
|
| 108 |
+
13 44 1 6
|
| 109 |
+
14 45 1 1
|
| 110 |
+
15 46 1 1
|
| 111 |
+
16 47 1 6
|
| 112 |
+
17 48 1 0
|
| 113 |
+
17 49 1 0
|
| 114 |
+
21 50 1 0
|
| 115 |
+
21 51 1 0
|
| 116 |
+
23 52 1 0
|
| 117 |
+
24 53 1 0
|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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| 6 |
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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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| 16 |
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| 28 |
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| 32 |
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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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| 61 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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| 67 |
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|
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|
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|
| 71 |
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|
| 72 |
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|
| 74 |
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| 75 |
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| 76 |
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|
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| 79 |
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| 80 |
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| 81 |
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|
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|
| 84 |
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|
| 85 |
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|
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| 87 |
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|
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|
| 89 |
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|
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|
| 92 |
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|
| 93 |
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|
| 94 |
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34 27 1 1
|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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|
| 102 |
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7 38 1 0
|
| 103 |
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8 39 1 6
|
| 104 |
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9 40 1 1
|
| 105 |
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10 41 1 1
|
| 106 |
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11 42 1 6
|
| 107 |
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12 43 1 0
|
| 108 |
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13 44 1 6
|
| 109 |
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14 45 1 1
|
| 110 |
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15 46 1 1
|
| 111 |
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16 47 1 6
|
| 112 |
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17 48 1 0
|
| 113 |
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17 49 1 0
|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
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|
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|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 6 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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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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| 60 |
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-4.3257 3.4142 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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1 2 2 0
|
| 62 |
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1 4 1 0
|
| 63 |
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4 5 2 0
|
| 64 |
+
5 6 1 0
|
| 65 |
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8 7 1 0
|
| 66 |
+
8 9 1 0
|
| 67 |
+
9 10 1 0
|
| 68 |
+
10 11 1 0
|
| 69 |
+
3 13 1 0
|
| 70 |
+
13 14 1 0
|
| 71 |
+
14 15 1 0
|
| 72 |
+
3 16 1 0
|
| 73 |
+
15 16 1 0
|
| 74 |
+
16 17 1 0
|
| 75 |
+
2 18 1 0
|
| 76 |
+
6 18 2 0
|
| 77 |
+
6 19 1 0
|
| 78 |
+
12 19 1 0
|
| 79 |
+
13 19 1 0
|
| 80 |
+
5 20 1 0
|
| 81 |
+
12 20 2 0
|
| 82 |
+
4 21 1 0
|
| 83 |
+
17 22 1 0
|
| 84 |
+
10 23 1 0
|
| 85 |
+
9 24 1 0
|
| 86 |
+
14 25 1 0
|
| 87 |
+
7 31 1 0
|
| 88 |
+
11 32 1 0
|
| 89 |
+
8 32 1 0
|
| 90 |
+
15 33 1 0
|
| 91 |
+
11 33 1 0
|
| 92 |
+
28 34 1 0
|
| 93 |
+
22 34 1 0
|
| 94 |
+
34 27 1 6
|
| 95 |
+
26 34 2 0
|
| 96 |
+
35 30 1 1
|
| 97 |
+
28 35 1 0
|
| 98 |
+
31 35 1 0
|
| 99 |
+
29 35 2 0
|
| 100 |
+
2 36 1 0
|
| 101 |
+
7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 6
|
| 104 |
+
9 40 1 1
|
| 105 |
+
10 41 1 1
|
| 106 |
+
11 42 1 6
|
| 107 |
+
12 43 1 0
|
| 108 |
+
13 44 1 6
|
| 109 |
+
14 45 1 1
|
| 110 |
+
15 46 1 1
|
| 111 |
+
16 47 1 6
|
| 112 |
+
17 48 1 0
|
| 113 |
+
17 49 1 0
|
| 114 |
+
21 50 1 0
|
| 115 |
+
21 51 1 0
|
| 116 |
+
23 52 1 0
|
| 117 |
+
24 53 1 0
|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 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 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 19 |
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| 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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| 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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| 47 |
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| 53 |
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| 54 |
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| 55 |
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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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|
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| 70 |
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|
| 71 |
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|
| 72 |
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| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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| 80 |
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| 81 |
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|
| 82 |
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|
| 84 |
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| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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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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|
| 94 |
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34 27 1 1
|
| 95 |
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|
| 96 |
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|
| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
| 101 |
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7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 6
|
| 104 |
+
9 40 1 1
|
| 105 |
+
10 41 1 1
|
| 106 |
+
11 42 1 6
|
| 107 |
+
12 43 1 0
|
| 108 |
+
13 44 1 6
|
| 109 |
+
14 45 1 6
|
| 110 |
+
15 46 1 1
|
| 111 |
+
16 47 1 6
|
| 112 |
+
17 48 1 0
|
| 113 |
+
17 49 1 0
|
| 114 |
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21 50 1 0
|
| 115 |
+
21 51 1 0
|
| 116 |
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|
| 117 |
+
24 53 1 0
|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
|
|
|
|
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|
|
|
|
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|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 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 |
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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 |
+
4.6804 -1.7861 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.4704 0.2593 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
5.1473 1.5278 0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.0262 0.3772 0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.8909 3.0411 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.0020 -3.0941 -2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6697 -3.4142 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.6335 -2.1471 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8801 4.7495 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.9467 3.9768 2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.2694 2.3400 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.7078 1.7706 -1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.3009 3.2410 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.2182 0.8167 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.5381 -0.5126 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-0.4097 -1.6147 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.2960 3.5865 0.6710 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 39 |
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|
| 69 |
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|
| 70 |
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13 14 1 0
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| 71 |
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| 72 |
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| 73 |
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15 16 1 0
|
| 74 |
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16 17 1 0
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| 75 |
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| 76 |
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6 18 2 0
|
| 77 |
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6 19 1 0
|
| 78 |
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12 19 1 0
|
| 79 |
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|
| 80 |
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|
| 81 |
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12 20 2 0
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| 82 |
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| 83 |
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|
| 84 |
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| 85 |
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9 24 1 0
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| 86 |
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|
| 87 |
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7 31 1 0
|
| 88 |
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11 32 1 0
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| 89 |
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| 90 |
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|
| 91 |
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11 33 1 0
|
| 92 |
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28 34 1 0
|
| 93 |
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22 34 1 0
|
| 94 |
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34 27 1 1
|
| 95 |
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26 34 2 0
|
| 96 |
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|
| 97 |
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|
| 98 |
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31 35 1 0
|
| 99 |
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29 35 2 0
|
| 100 |
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2 36 1 0
|
| 101 |
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7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 6
|
| 104 |
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9 40 1 1
|
| 105 |
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10 41 1 1
|
| 106 |
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11 42 1 6
|
| 107 |
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12 43 1 0
|
| 108 |
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13 44 1 6
|
| 109 |
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14 45 1 1
|
| 110 |
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15 46 1 1
|
| 111 |
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|
| 112 |
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17 48 1 0
|
| 113 |
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|
| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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|
| 119 |
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|
| 120 |
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30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,122 @@
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| 1 |
+
7UXS_OJC_A_501
|
| 2 |
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RDKit 3D
|
| 3 |
+
|
| 4 |
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| 74 |
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|
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|
| 94 |
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|
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|
| 99 |
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|
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|
| 101 |
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| 102 |
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|
| 103 |
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|
| 104 |
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|
| 105 |
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10 41 1 1
|
| 106 |
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|
| 107 |
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12 43 1 0
|
| 108 |
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|
| 109 |
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|
| 110 |
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15 46 1 1
|
| 111 |
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|
| 112 |
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17 48 1 0
|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 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 |
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4.5034 -0.0140 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
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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 |
+
2.3127 0.3264 -1.7110 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.2546 -0.7965 -1.6777 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.0085 -0.0011 -1.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2306 1.2654 -2.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.6866 2.4142 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.4160 -1.5930 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.0783 0.4193 -0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8454 1.1434 1.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.0809 -0.4299 2.9507 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.6678 2.5925 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.4681 -2.3721 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7518 -3.6108 1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.1182 -1.4061 -2.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.5633 4.3863 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.8961 4.4653 1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.6030 2.6673 1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.0965 2.5358 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.1981 1.1214 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4058 0.5575 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.9637 -2.0549 -1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.2536 -0.5537 -1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.7889 3.5510 0.3238 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.8940 1.8163 1.0266 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.7572 -3.1529 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.7650 -0.1815 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-5.2076 -0.3828 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.6261 -2.5673 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.2492 -1.7796 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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-1.4449 -0.5979 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.9724 -2.5670 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.3210 2.2178 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
3.0283 0.1930 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
1.4565 -1.5965 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.0607 0.2485 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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0.0772 1.0834 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.7130 2.2000 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.3534 3.3485 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
5.5078 0.2020 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
6.4870 -1.2279 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.8375 -3.2686 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.6407 -3.9856 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
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1.8784 -2.0043 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-0.5701 5.2544 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-4.7241 1.7224 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
1 2 2 0
|
| 62 |
+
1 4 1 0
|
| 63 |
+
4 5 2 0
|
| 64 |
+
5 6 1 0
|
| 65 |
+
8 7 1 0
|
| 66 |
+
8 9 1 0
|
| 67 |
+
9 10 1 0
|
| 68 |
+
10 11 1 0
|
| 69 |
+
3 13 1 0
|
| 70 |
+
13 14 1 0
|
| 71 |
+
14 15 1 0
|
| 72 |
+
3 16 1 0
|
| 73 |
+
15 16 1 0
|
| 74 |
+
16 17 1 0
|
| 75 |
+
2 18 1 0
|
| 76 |
+
6 18 2 0
|
| 77 |
+
6 19 1 0
|
| 78 |
+
12 19 1 0
|
| 79 |
+
13 19 1 0
|
| 80 |
+
5 20 1 0
|
| 81 |
+
12 20 2 0
|
| 82 |
+
4 21 1 0
|
| 83 |
+
17 22 1 0
|
| 84 |
+
10 23 1 0
|
| 85 |
+
9 24 1 0
|
| 86 |
+
14 25 1 0
|
| 87 |
+
7 31 1 0
|
| 88 |
+
11 32 1 0
|
| 89 |
+
8 32 1 0
|
| 90 |
+
15 33 1 0
|
| 91 |
+
11 33 1 0
|
| 92 |
+
28 34 1 0
|
| 93 |
+
22 34 1 0
|
| 94 |
+
34 27 1 1
|
| 95 |
+
26 34 2 0
|
| 96 |
+
35 30 1 1
|
| 97 |
+
28 35 1 0
|
| 98 |
+
31 35 1 0
|
| 99 |
+
29 35 2 0
|
| 100 |
+
2 36 1 0
|
| 101 |
+
7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 6
|
| 104 |
+
9 40 1 1
|
| 105 |
+
10 41 1 6
|
| 106 |
+
11 42 1 6
|
| 107 |
+
12 43 1 0
|
| 108 |
+
13 44 1 6
|
| 109 |
+
14 45 1 1
|
| 110 |
+
15 46 1 1
|
| 111 |
+
16 47 1 6
|
| 112 |
+
17 48 1 0
|
| 113 |
+
17 49 1 0
|
| 114 |
+
21 50 1 0
|
| 115 |
+
21 51 1 0
|
| 116 |
+
23 52 1 0
|
| 117 |
+
24 53 1 0
|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|
7UXS_OJC/7UXS_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7UXS_OJC_A_501
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
56 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.9379 1.0675 1.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.6252 1.3781 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.5689 0.5942 -1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.3421 0.1493 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.3738 -0.4540 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.0626 -0.0392 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.9183 -0.1298 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.8549 -1.4871 -0.9908 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.5302 -1.3894 0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.2854 -2.2511 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.6523 -2.1564 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.2213 -1.5696 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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1.9143 -0.7117 -0.9591 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 18 |
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1.0624 -0.9627 0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
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-0.2209 -0.2411 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
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0.3219 1.0048 -0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.5987 2.1989 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.6093 0.8675 1.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
3.3421 -0.7624 -0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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5.4545 -1.4290 -0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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7.6910 -0.1597 0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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-0.4594 3.1459 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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|
| 28 |
+
-4.5922 -1.8779 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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0.8656 -2.3383 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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4.3534 2.1347 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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| 42 |
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|
| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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3.9141 -2.2353 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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1.6798 -1.4423 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 49 |
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1.4694 -0.4779 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 50 |
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| 51 |
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| 52 |
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1.4855 2.7344 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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0.8340 1.8913 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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7.9037 -1.0402 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
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8.2076 0.1023 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
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-1.9183 -4.1658 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 57 |
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| 58 |
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1.6943 -2.6671 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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| 60 |
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|
| 61 |
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1 2 2 0
|
| 62 |
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1 4 1 0
|
| 63 |
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4 5 2 0
|
| 64 |
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5 6 1 0
|
| 65 |
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8 7 1 0
|
| 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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13 14 1 0
|
| 71 |
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14 15 1 0
|
| 72 |
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3 16 1 0
|
| 73 |
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15 16 1 0
|
| 74 |
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16 17 1 0
|
| 75 |
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2 18 1 0
|
| 76 |
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6 18 2 0
|
| 77 |
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6 19 1 0
|
| 78 |
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12 19 1 0
|
| 79 |
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13 19 1 0
|
| 80 |
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5 20 1 0
|
| 81 |
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12 20 2 0
|
| 82 |
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4 21 1 0
|
| 83 |
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17 22 1 0
|
| 84 |
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10 23 1 0
|
| 85 |
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9 24 1 0
|
| 86 |
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14 25 1 0
|
| 87 |
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7 31 1 0
|
| 88 |
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11 32 1 0
|
| 89 |
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8 32 1 0
|
| 90 |
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15 33 1 0
|
| 91 |
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11 33 1 0
|
| 92 |
+
28 34 1 0
|
| 93 |
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22 34 1 0
|
| 94 |
+
34 27 1 1
|
| 95 |
+
26 34 2 0
|
| 96 |
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35 30 1 1
|
| 97 |
+
28 35 1 0
|
| 98 |
+
31 35 1 0
|
| 99 |
+
29 35 2 0
|
| 100 |
+
2 36 1 0
|
| 101 |
+
7 37 1 0
|
| 102 |
+
7 38 1 0
|
| 103 |
+
8 39 1 1
|
| 104 |
+
9 40 1 1
|
| 105 |
+
10 41 1 1
|
| 106 |
+
11 42 1 6
|
| 107 |
+
12 43 1 0
|
| 108 |
+
13 44 1 6
|
| 109 |
+
14 45 1 1
|
| 110 |
+
15 46 1 1
|
| 111 |
+
16 47 1 6
|
| 112 |
+
17 48 1 0
|
| 113 |
+
17 49 1 0
|
| 114 |
+
21 50 1 0
|
| 115 |
+
21 51 1 0
|
| 116 |
+
23 52 1 0
|
| 117 |
+
24 53 1 0
|
| 118 |
+
25 54 1 0
|
| 119 |
+
27 55 1 0
|
| 120 |
+
30 56 1 0
|
| 121 |
+
M END
|
| 122 |
+
$$$$
|