Add batch 5
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 7AN5_RDH/7AN5_RDH_esmfold_fixed_aligned.pdb +0 -0
- 7AN5_RDH/7AN5_RDH_ligand.sdf +36 -0
- 7AN5_RDH/7AN5_RDH_protein_fixed.pdb +0 -0
- 7AN5_RDH/7AN5_input_conf_0.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_1.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_2.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_3.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_4.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_5.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_6.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_7.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_8.sdf +52 -0
- 7AN5_RDH/7AN5_input_conf_9.sdf +52 -0
- 7B94_ANP/7B94_ANP_esmfold_fixed_aligned.pdb +0 -0
- 7B94_ANP/7B94_ANP_ligand.sdf +70 -0
- 7B94_ANP/7B94_ANP_protein_fixed.pdb +0 -0
- 7B94_ANP/7B94_input_conf_0.sdf +104 -0
- 7B94_ANP/7B94_input_conf_1.sdf +104 -0
- 7B94_ANP/7B94_input_conf_2.sdf +104 -0
- 7B94_ANP/7B94_input_conf_3.sdf +104 -0
- 7B94_ANP/7B94_input_conf_4.sdf +104 -0
- 7B94_ANP/7B94_input_conf_5.sdf +104 -0
- 7B94_ANP/7B94_input_conf_6.sdf +104 -0
- 7B94_ANP/7B94_input_conf_7.sdf +104 -0
- 7B94_ANP/7B94_input_conf_8.sdf +104 -0
- 7B94_ANP/7B94_input_conf_9.sdf +104 -0
- 7BCP_GCO/7BCP_GCO_esmfold_fixed_aligned.pdb +0 -0
- 7BCP_GCO/7BCP_GCO_ligand.sdf +31 -0
- 7BCP_GCO/7BCP_GCO_protein_fixed.pdb +0 -0
- 7BCP_GCO/7BCP_input_conf_0.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_1.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_2.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_3.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_4.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_5.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_6.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_7.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_8.sdf +55 -0
- 7BCP_GCO/7BCP_input_conf_9.sdf +55 -0
- 7BJJ_TVW/7BJJ_TVW_esmfold_fixed_aligned.pdb +0 -0
- 7BJJ_TVW/7BJJ_TVW_ligand.sdf +27 -0
- 7BJJ_TVW/7BJJ_TVW_protein_fixed.pdb +0 -0
- 7BJJ_TVW/7BJJ_input_conf_0.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_1.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_2.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_3.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_4.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_5.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_6.sdf +37 -0
- 7BJJ_TVW/7BJJ_input_conf_7.sdf +37 -0
7AN5_RDH/7AN5_RDH_esmfold_fixed_aligned.pdb
ADDED
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7AN5_RDH/7AN5_RDH_ligand.sdf
ADDED
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| 1 |
+
7AN5_RDH_A_301
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
15 15 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
2.9020 -19.6190 24.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
+
4.0370 -19.5410 24.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
+
4.6810 -18.6620 27.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
+
4.5070 -17.3100 26.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
+
5.1560 -16.3780 27.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
5.9640 -16.7930 28.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
6.1300 -18.1490 28.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
+
7.0140 -18.6360 30.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
5.4840 -19.0810 28.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
5.3400 -19.4220 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
+
4.0230 -19.6260 26.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
+
7.5100 -17.8200 30.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
+
7.2470 -19.8650 30.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
+
5.3000 -19.4390 22.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
+
6.4440 -19.3440 24.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
+
1 2 2 0
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| 21 |
+
3 4 2 0
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| 22 |
+
4 5 1 0
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| 23 |
+
5 6 2 0
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| 24 |
+
6 7 1 0
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| 25 |
+
7 8 1 0
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| 26 |
+
3 9 1 0
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| 27 |
+
7 9 2 0
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| 28 |
+
2 10 1 0
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| 29 |
+
2 11 1 0
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| 30 |
+
3 11 1 0
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| 31 |
+
8 12 1 0
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| 32 |
+
8 13 2 0
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| 33 |
+
10 14 2 0
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| 34 |
+
10 15 1 0
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| 35 |
+
M END
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| 36 |
+
$$$$
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7AN5_RDH/7AN5_RDH_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
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7AN5_RDH/7AN5_input_conf_0.sdf
ADDED
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| 1 |
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7AN5_RDH_A_301
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.3494 1.4010 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2890 0.2119 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.0525 -0.1878 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1940 -0.5907 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.4296 -0.4643 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
+
2.5230 0.0492 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
+
2.3860 0.4310 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
+
3.5786 0.9589 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
+
1.1459 0.3035 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
+
-3.5636 -0.5303 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
+
-1.1340 -0.3262 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
+
3.3237 1.3006 -2.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
+
4.6889 1.0915 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
+
-4.6704 -0.1950 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.3825 -1.6809 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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-1.4694 2.0204 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
+
-3.2871 1.7918 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
+
-0.6481 -1.0111 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
+
1.5440 -0.7723 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
+
3.4852 0.1428 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
+
1.0210 0.5851 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
+
4.1864 1.6241 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
+
-4.2816 -2.0623 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
+
1 2 2 0
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| 29 |
+
3 4 2 0
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| 30 |
+
4 5 1 0
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| 31 |
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5 6 2 0
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| 32 |
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6 7 1 0
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| 33 |
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7 8 1 0
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| 34 |
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3 9 1 0
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| 35 |
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7 9 2 0
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| 36 |
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2 10 1 0
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| 37 |
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2 11 1 0
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| 38 |
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3 11 1 0
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| 39 |
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8 12 1 0
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| 40 |
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8 13 2 0
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| 41 |
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10 14 2 0
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| 42 |
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10 15 1 0
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| 43 |
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1 16 1 0
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| 44 |
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1 17 1 0
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| 45 |
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4 18 1 0
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| 46 |
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5 19 1 0
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| 47 |
+
6 20 1 0
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| 48 |
+
9 21 1 0
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| 49 |
+
12 22 1 0
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| 50 |
+
15 23 1 0
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| 51 |
+
M END
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| 52 |
+
$$$$
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7AN5_RDH/7AN5_input_conf_1.sdf
ADDED
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@@ -0,0 +1,52 @@
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| 1 |
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7AN5_RDH_A_301
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-3.1119 -2.0517 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3047 -0.9836 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.0149 -0.5990 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.0512 -0.7016 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.1279 -0.1666 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.1720 0.4575 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1469 0.5422 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2824 1.2059 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0668 0.0047 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.8714 0.3509 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.0009 -1.1290 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
+
3.1580 1.2105 -2.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.2479 1.7065 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.8781 0.5620 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.1679 1.3636 -0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.7477 -3.0370 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.1445 -1.9670 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.7436 -1.2038 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.1573 -0.2407 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0091 0.8719 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0290 0.0605 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.9652 1.6717 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.6495 2.1656 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
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| 31 |
+
5 6 2 0
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| 32 |
+
6 7 1 0
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| 33 |
+
7 8 1 0
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| 34 |
+
3 9 1 0
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| 35 |
+
7 9 2 0
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| 36 |
+
2 10 1 0
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| 37 |
+
2 11 1 0
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| 38 |
+
3 11 1 0
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| 39 |
+
8 12 1 0
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| 40 |
+
8 13 2 0
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| 41 |
+
10 14 2 0
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| 42 |
+
10 15 1 0
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| 43 |
+
1 16 1 0
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| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
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| 51 |
+
M END
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| 52 |
+
$$$$
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7AN5_RDH/7AN5_input_conf_2.sdf
ADDED
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@@ -0,0 +1,52 @@
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| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.2012 0.8743 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3017 0.0732 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.0475 -0.5839 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6354 -1.7971 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.9659 -1.8808 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.6162 -0.7459 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.9381 0.4786 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.6754 1.6581 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.6024 0.5619 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.3816 -0.2320 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.3464 -0.5611 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.9192 2.7695 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.8385 1.6731 -1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.8306 -1.1538 -1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1487 0.6379 -1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.1567 1.0554 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.9945 1.3634 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.1263 -2.6801 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4947 -2.8289 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.6544 -0.8181 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.0776 1.5122 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.5280 3.4518 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.0924 0.3089 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.3950 1.2437 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2957 0.1584 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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0.0613 -0.1663 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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0.2154 -0.8005 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.4515 -0.7697 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5331 -0.1188 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.3842 0.4972 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.5647 1.1649 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.1438 0.4652 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.4824 -0.6906 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.1246 -0.1955 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.2987 1.7276 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.6744 1.2280 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.4921 -1.6615 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.6040 -0.3099 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.5441 1.8926 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.3269 1.5224 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.6156 -1.3290 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.5756 -1.2593 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4958 -0.1012 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0103 0.9284 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.1548 2.1196 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.2689 -0.9619 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.1757 -1.9953 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2951 -0.9833 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.0263 -0.6588 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.0668 -0.7344 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.1282 -0.1538 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.1535 0.4876 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1231 0.5427 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.1953 1.2002 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0585 -0.0412 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.7314 0.4161 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.9773 -1.2423 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.1432 1.7567 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.2615 1.2575 -2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1152 1.4333 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.9283 0.4872 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.8548 -3.0013 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2240 -1.8520 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.7153 -1.2485 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.1605 -0.2041 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9743 0.9361 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0236 -0.0044 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.7671 2.1506 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.0647 1.4512 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.9620 -1.7390 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2083 -0.4436 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.0069 0.3032 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1217 -0.1549 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.3907 -0.3511 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.5268 -0.0753 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.3974 0.4065 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.6327 0.6960 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.1237 0.6035 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.5876 0.0336 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2324 0.5469 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.3838 1.1413 -2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.7716 0.5584 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.9063 1.1918 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.5118 -0.9449 -0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.9672 -2.0806 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.7442 -2.4907 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.7579 -0.3491 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.4959 -0.7103 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.5142 -0.2282 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0020 0.9853 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.2748 1.2927 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.3414 -0.4630 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.6921 0.4631 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.5650 0.1293 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.2540 0.5546 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.0415 -0.2973 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.2541 -0.7059 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.3371 -0.2536 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1265 0.6170 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2449 1.1310 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8266 1.0261 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.5307 -1.1640 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.4996 1.0210 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.4427 0.6635 -0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.1453 1.8942 -1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.2703 -2.1163 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.5906 -1.1904 -1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.7704 1.4125 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.5537 -0.1972 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.8712 -0.6405 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.4214 -1.3721 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3409 -0.5799 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.6510 1.7022 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.0722 1.0808 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.6873 -2.0762 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3479 -0.6707 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.4403 -0.1903 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.0729 -0.0853 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1760 -1.4318 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.4095 -1.8143 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.3963 -0.8547 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1554 0.4923 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.2368 1.4729 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.9181 0.8746 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.7806 -0.1800 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2551 0.3584 1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.8988 2.7275 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3311 1.2197 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6353 -0.8588 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.0567 0.7128 -1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.2966 -1.0773 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.1532 -0.6641 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5746 -2.1925 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.6050 -2.8602 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3565 -1.1609 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.7122 1.9141 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.6945 3.2554 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.3854 0.6205 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4415 1.3249 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2945 0.0886 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.0614 -0.1703 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.1749 -0.5229 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.3825 -0.3233 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.4781 0.2141 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.3697 0.5462 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.5072 1.1100 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.1575 0.3448 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.4535 -0.8375 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.0935 -0.3784 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6228 1.2367 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.4854 1.4403 -2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.4167 -1.9573 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-4.6066 -0.3436 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6090 2.0186 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.3947 1.6839 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.6653 -0.9632 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.4738 -0.5940 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4138 0.3620 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.0637 0.5901 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.2777 1.6096 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.2476 -1.0664 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7AN5_RDH/7AN5_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7AN5_RDH_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.1616 1.2651 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1559 0.1293 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.0349 -0.6569 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6057 -1.3083 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.9486 -1.0981 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.7239 -0.2481 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1569 0.3878 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.9440 1.2868 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8084 0.1757 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2185 -0.0431 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2828 -0.9307 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.2258 1.4056 -0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.5222 1.8782 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.0961 0.7538 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1221 -1.2247 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.4498 1.4357 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8892 2.0503 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.0033 -1.9769 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.3930 -1.5995 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.7704 -0.0946 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.3710 0.6504 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.6153 2.0158 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.8628 -1.2093 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
4 5 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
3 9 1 0
|
| 35 |
+
7 9 2 0
|
| 36 |
+
2 10 1 0
|
| 37 |
+
2 11 1 0
|
| 38 |
+
3 11 1 0
|
| 39 |
+
8 12 1 0
|
| 40 |
+
8 13 2 0
|
| 41 |
+
10 14 2 0
|
| 42 |
+
10 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
4 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
6 20 1 0
|
| 48 |
+
9 21 1 0
|
| 49 |
+
12 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7B94_ANP/7B94_ANP_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7B94_ANP/7B94_ANP_ligand.sdf
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-26.2290 -5.3340 12.7250 P 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-27.1110 -6.0270 11.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-24.7670 -5.4950 12.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-26.3640 -6.0560 14.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-27.4190 -2.8890 14.0210 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-27.3440 -3.5450 15.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-27.0770 -1.3560 14.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-26.5100 -3.6960 12.8980 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-30.0730 -3.9470 13.8010 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-29.4960 -5.2430 14.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-30.9840 -3.9890 12.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-28.9140 -2.9000 13.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-30.8750 -3.3430 14.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-31.3950 -2.0030 14.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-31.7120 -1.6350 16.3740 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-32.8620 -2.3820 16.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-30.6290 -2.0180 17.3710 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-29.5820 -1.0570 17.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-31.4070 -2.0600 18.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-31.5170 -0.7560 19.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-32.7940 -2.5320 18.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-33.1030 -3.9120 18.5810 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-32.6560 -5.0570 17.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-33.0920 -6.1610 18.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-33.8840 -5.7090 19.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-34.6350 -6.3860 20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-34.6480 -7.7110 20.6990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-35.3290 -5.6400 21.4600 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-35.2470 -4.3030 21.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-34.5670 -3.5540 20.5060 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-33.9030 -4.3260 19.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
1 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 1
|
| 41 |
+
1 8 1 0
|
| 42 |
+
5 8 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
9 11 1 6
|
| 45 |
+
5 12 1 0
|
| 46 |
+
9 12 1 0
|
| 47 |
+
9 13 1 0
|
| 48 |
+
13 14 1 0
|
| 49 |
+
15 14 1 6
|
| 50 |
+
15 16 1 0
|
| 51 |
+
15 17 1 0
|
| 52 |
+
17 18 1 1
|
| 53 |
+
17 19 1 0
|
| 54 |
+
19 20 1 6
|
| 55 |
+
16 21 1 0
|
| 56 |
+
19 21 1 0
|
| 57 |
+
21 22 1 6
|
| 58 |
+
22 23 1 0
|
| 59 |
+
23 24 2 0
|
| 60 |
+
24 25 1 0
|
| 61 |
+
25 26 1 0
|
| 62 |
+
26 27 1 0
|
| 63 |
+
26 28 2 0
|
| 64 |
+
28 29 1 0
|
| 65 |
+
29 30 2 0
|
| 66 |
+
22 31 1 0
|
| 67 |
+
25 31 2 0
|
| 68 |
+
30 31 1 0
|
| 69 |
+
M END
|
| 70 |
+
$$$$
|
7B94_ANP/7B94_ANP_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7B94_ANP/7B94_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7420 -2.9985 -0.4610 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.1284 -2.8809 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.4710 -3.9077 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.8315 -3.8089 -1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.8435 -0.6120 -0.2609 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.4771 -0.9576 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.8653 -0.3282 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.5580 -1.6361 -1.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.6276 2.2101 -0.3087 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.5255 3.3493 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.8482 2.3390 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.8847 0.7988 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.3628 2.0198 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.0903 1.9577 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.0212 2.0027 1.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.2774 1.8171 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0788 0.9171 2.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5277 1.3601 3.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.7938 -0.1939 1.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.2840 -1.0461 2.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8957 0.6121 0.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.5508 -0.0507 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.9737 -0.8338 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8541 -1.2780 -2.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.0500 -0.7122 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.3510 -0.7749 -2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.6689 -1.4938 -3.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-6.3485 -0.1154 -1.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.0387 0.5854 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.8399 0.7140 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8875 0.0390 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.9676 -3.6483 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.0478 -4.6615 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.0551 -1.1664 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.4364 -1.2851 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.9967 1.5127 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.9696 2.8064 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.0191 1.0527 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.0338 2.9961 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.0927 0.5878 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.0390 2.0666 3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.2133 -0.8007 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.3497 -0.4768 3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.6678 0.9027 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-0.9123 -1.0525 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.6543 -1.7261 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.0015 -2.2272 -3.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-6.8589 1.1242 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 1
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 1
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 1
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 6
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.8463 -0.1342 -0.0073 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.9789 -0.2057 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.3233 -0.5254 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.4113 1.3759 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.3116 -0.7074 -0.5889 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.5492 0.5670 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.8376 -0.8777 -2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.5695 -1.0304 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4449 -2.3160 0.7370 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.2067 -2.7075 1.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5441 -3.5402 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.3370 -1.9666 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3766 -1.1397 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.5122 -0.8108 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.0071 0.6143 0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.9264 0.9230 -1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.7614 0.8246 1.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.0895 1.1344 2.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6580 2.0065 1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.9581 3.2319 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8835 1.8712 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.2105 1.4455 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.0273 2.1240 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.1794 1.5126 -1.9429 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.0961 0.3776 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.9957 -0.6757 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-7.2461 -0.7563 -1.5270 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.6385 -1.6483 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.4218 -1.5731 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.4750 -0.6240 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8825 0.3241 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.5725 -0.7436 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
7.1989 1.9523 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.1336 -0.5853 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.7999 -2.0004 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.4887 -4.2262 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.0310 -0.9058 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.3207 -1.5229 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.8379 1.3123 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.3594 -0.0533 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.7577 0.4218 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.5759 2.0254 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.4037 3.0268 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.6886 2.8268 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-3.7337 3.0531 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.5816 0.1329 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.8900 -1.3273 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.1764 -2.3829 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 6
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 6
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.4737 -0.7632 -0.5963 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.8791 -2.0357 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.7501 0.5025 -1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
8.5196 -0.4353 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.9705 -1.1991 -0.9125 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.1041 -0.9780 -2.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.9221 -2.7683 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
6.0456 -0.5633 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9174 -1.0398 1.0257 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.8958 -1.1416 2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0821 -2.3959 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5255 -0.7549 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.7590 0.0509 1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.8213 0.2567 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.2566 1.2392 0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.0919 1.6068 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1995 0.6843 1.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.6886 0.7800 3.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.4213 1.5700 1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.1791 2.8298 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.4626 1.7149 -0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.2773 0.7141 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.8678 -0.3240 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.8826 -1.0429 -1.9046 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.0021 -0.4281 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.3761 -0.7024 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.8903 -1.7772 -2.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-7.2455 0.1304 -0.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.7500 1.1677 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.4594 1.5201 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6439 0.6757 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.5014 0.3647 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.4278 -0.6859 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.4897 -3.2558 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.9939 -0.9504 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.9596 -2.8314 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.3691 -0.6932 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.3377 0.6608 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.2339 2.1481 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.4505 -0.3619 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.9323 1.6733 3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.3244 1.1442 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.7338 3.4422 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.8363 2.6961 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.8274 -0.5126 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.2507 -2.1525 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.8519 -1.6294 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-7.4872 1.7983 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 6
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 6
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.3528 -0.4311 0.1853 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.0714 -0.8166 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.3824 -0.4093 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.9250 1.1039 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.1025 -1.4555 -0.4996 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.8807 -0.3271 -1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.5504 -2.8097 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.1107 -1.2771 0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.3054 -1.8852 -0.5573 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4978 -3.1156 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5805 -1.6195 -2.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7294 -1.9072 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5879 -0.5514 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.1884 0.7257 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.1874 1.8053 0.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.8505 1.9296 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.5179 1.5207 1.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.2562 1.9341 2.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7854 2.3503 1.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.5307 3.6927 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.0530 2.3572 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.1601 1.5325 -0.4713 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.2515 1.9888 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.1042 1.0242 -1.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.5299 -0.1115 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-4.9328 -1.4573 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.1194 -1.9071 -1.4562 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.1143 -2.3690 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.9606 -1.9369 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-2.5031 -0.6712 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.3238 0.1869 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.2645 -0.0915 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.5518 1.6710 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.0981 -3.3958 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.6982 -0.8096 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.1888 -0.8775 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
2.0622 0.7525 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.5008 0.9002 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.7156 2.7665 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-0.7605 0.4619 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.1155 1.4747 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.6109 1.9637 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.7800 3.6267 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.2587 3.3784 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.3726 3.0275 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.0612 -2.8890 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.4775 -1.2765 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-2.3218 -2.7069 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 6
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 6
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.7513 -0.7690 -1.1632 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.0412 -2.0669 -1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
6.2294 0.3671 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
8.0956 -0.0510 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.6727 -1.7773 -0.0661 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.9360 -1.9054 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.3473 -3.1676 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.8045 -0.6452 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5912 -0.4445 1.1768 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.1013 0.8824 0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1255 -0.4575 2.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.6553 -1.6208 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2695 -1.0167 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.4641 -0.1217 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.2608 0.9328 0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1186 1.6926 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1380 0.3433 1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5008 0.2266 2.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.2718 1.3539 1.8026 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.9366 2.3405 2.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3304 2.0089 0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.4686 1.6157 -0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.4340 2.4730 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.3874 1.8396 -1.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.0182 0.5112 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.6165 -0.6569 -1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.8201 -0.6591 -2.6532 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.9862 -1.8405 -1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8287 -1.8455 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.1741 -0.8009 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.8229 0.3525 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.7639 0.3732 -2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
8.1745 -0.0639 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.8274 -3.9301 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.3940 0.2822 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.0727 -1.3723 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.0788 0.3676 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.2690 -0.7211 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.4741 1.6221 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.5210 -0.6416 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.4657 0.1275 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.2125 0.8960 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.4236 1.8460 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.3640 3.1000 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.3965 3.5434 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.0460 0.2390 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.9176 -1.4777 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.3655 -2.8193 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 1
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 1
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 6
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.1306 -1.9921 -0.5887 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
6.3537 -3.2603 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.5736 -1.4844 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
8.5946 -2.2147 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.0574 -0.5542 -0.2550 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.6652 -0.7738 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.1785 -1.5024 0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
6.5783 -0.7428 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.1087 1.3313 0.5945 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8810 2.8041 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.8190 0.6214 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5891 0.8649 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.1383 0.4858 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.8613 1.0344 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.0311 1.1975 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3359 1.6534 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.2378 -0.1102 1.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.4513 0.1510 2.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.5357 -0.6380 0.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.1478 -1.5702 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.3140 0.6624 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.3315 0.5635 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.1747 0.7708 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2890 0.5528 -2.4896 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.2120 0.2010 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.5724 -0.1440 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-7.2840 -0.2030 -2.7837 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-7.2290 -0.4143 -0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-6.5362 -0.3629 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.2381 -0.0514 0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6376 0.2180 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.8211 -2.2351 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
9.0407 -1.3727 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.4535 -1.8941 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
6.5905 -0.9314 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.1768 -0.2911 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.9873 1.9967 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
0.3793 0.3736 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.3810 1.9669 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.5817 -0.8301 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.3717 0.5472 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.3445 -1.1374 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.0291 -1.2057 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.7950 1.0110 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.2339 1.0786 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.8557 0.3278 -3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-8.2790 -0.1008 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-7.1009 -0.6027 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 1
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 1
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 6
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.2138 -2.3066 0.5936 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 6 |
+
8.3188 -1.3158 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.2572 -3.1458 -0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
7.4059 -3.5333 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.1465 -1.0960 -0.3716 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
6.0461 -0.2766 -1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.3572 -2.2215 -1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.7154 -1.8364 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9263 0.4881 -0.8506 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7841 -0.1996 -2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4538 1.9970 -0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.9145 -0.2276 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5529 0.6589 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.4153 1.0502 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.5973 1.7584 0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7840 2.0848 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.0580 0.9184 1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.1412 0.9319 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.3644 1.6060 1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.0835 2.6955 2.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.8708 2.1544 0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.0224 1.4807 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.1329 2.1140 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.0478 1.2613 -1.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.4881 0.0187 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.9591 -1.2841 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-7.2013 -1.5552 -1.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.1777 -2.3279 -0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.9696 -2.0665 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.4105 -0.8672 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2278 0.1350 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8.1721 -3.4150 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.5669 -3.9923 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.9913 -1.8680 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.7439 -1.2104 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.5798 2.3967 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.0274 0.1614 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
0.7078 1.7269 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.1432 2.6906 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.2339 -0.1198 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.6967 0.5645 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.0675 0.9473 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.3925 2.3500 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.1340 3.2154 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.2236 3.1923 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.8497 -0.7771 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.5421 -2.4742 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-3.3721 -2.9357 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 1
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 6
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 6
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.1744 -0.3673 0.0669 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.2925 0.8086 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.2432 -0.0605 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
7.1860 -0.6723 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.2751 -1.9972 -0.4586 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.5116 -2.0914 -1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.6433 -3.3692 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.5397 -1.7692 0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8197 -0.9288 -1.0013 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2143 -2.2735 -1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.3218 -0.1917 -2.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.1124 -0.9825 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.8619 0.1467 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.3506 1.4720 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.3492 2.3213 0.6680 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.8586 2.4632 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0619 1.7037 2.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.4119 2.7451 2.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.3098 0.9138 1.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.1306 0.7664 2.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.9326 1.7803 0.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.7027 1.0085 -0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.5273 0.9449 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4130 0.1572 -2.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.2007 -0.3041 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-5.3034 -1.1733 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.8495 -1.7629 -2.3929 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.8506 -1.4672 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.3262 -0.8913 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.2769 -0.0428 1.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.7687 0.2071 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
7.6522 0.8139 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
7.3996 -1.6182 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
2.9060 -3.6901 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.2784 -1.7812 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.8559 -0.7784 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.5004 1.9135 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.3086 1.4426 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
0.7629 3.3269 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.7192 1.1021 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.0413 2.3282 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.0505 -0.0858 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-2.9796 0.3808 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.6133 2.5364 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.7450 1.4902 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-5.2154 -1.7764 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-6.3551 -2.6113 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.8116 -1.1480 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 1
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 1
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 6
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 6
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.0094 -2.0742 -2.6270 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.3977 -2.8725 -3.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.2050 -0.7083 -2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.4364 -1.4963 -3.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6612 -1.8485 -0.0274 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.1176 -2.5614 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.8684 -0.9659 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.1506 -2.8020 -1.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7472 0.4879 1.2333 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.8534 1.3959 0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.9527 -0.1341 2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.5361 -0.7817 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2884 1.1432 1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.1942 2.4213 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.2694 2.7367 2.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.0189 2.8061 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.9427 1.6668 3.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.9886 2.2670 3.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.5678 0.7372 2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.6564 0.0257 2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.9775 1.7247 1.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.0151 1.1489 -0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.5933 1.7442 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.8391 1.0015 -2.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4914 -0.1082 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.0322 -1.2444 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.0043 -1.4494 -4.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.6019 -2.1960 -1.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.6589 -1.9885 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.1827 -0.9418 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.6064 -0.0405 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.9080 -0.3662 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.9191 -1.1100 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.3246 -0.4367 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.6377 -3.6839 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.3696 -0.8984 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
1.5839 3.1576 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.8027 2.4408 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.3336 3.7217 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-0.2704 1.1653 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.6237 1.5416 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-0.8262 0.0099 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-3.0347 -0.5237 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-2.9780 2.1448 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-1.1299 2.7237 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.0969 -2.4269 -4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-2.3027 -0.9045 -4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.1494 -2.7757 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 1
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 1
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 1
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 6
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 1
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7B94_ANP/7B94_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7B94_ANP_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.7303 0.6849 0.5355 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.8419 1.0218 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
7.2804 0.4453 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.7900 1.9441 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.5540 -0.7739 0.0198 P 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.4040 0.1760 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.1152 -0.8291 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
5.8454 -0.5841 0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6232 -2.7389 0.4536 P 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.0335 -2.2786 1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.6768 -4.3291 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.1284 -2.3035 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.8534 -2.3023 -0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.4732 -1.9591 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.3153 -0.4392 -0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.9617 -0.1575 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.3546 0.3173 0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.9423 1.6136 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.1111 0.4950 0.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.3026 1.6002 1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.7393 0.6620 -0.6644 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.1187 0.2158 -0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.5547 -1.0704 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.8658 -1.1655 -0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.2990 0.1290 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.5792 0.6848 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-7.7501 -0.0622 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-6.6778 2.0169 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.5400 2.7482 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.2667 2.3297 -0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2235 1.0025 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
6.6449 -0.0444 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
6.3246 2.7627 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.3695 -0.8829 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
6.4063 -1.4079 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.0383 -4.6129 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.0205 -2.3363 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.0277 -2.4738 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.0865 -0.0613 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.9073 -0.1689 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.9136 1.4550 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.4876 -0.4042 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.6284 2.2631 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.7013 1.6948 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.8776 -1.8962 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.6009 -1.0527 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-8.5078 0.3881 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.6659 3.8141 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
1 2 2 0
|
| 54 |
+
1 3 1 6
|
| 55 |
+
1 4 1 0
|
| 56 |
+
5 6 2 0
|
| 57 |
+
5 7 1 6
|
| 58 |
+
1 8 1 0
|
| 59 |
+
5 8 1 0
|
| 60 |
+
9 10 2 0
|
| 61 |
+
9 11 1 1
|
| 62 |
+
5 12 1 0
|
| 63 |
+
9 12 1 0
|
| 64 |
+
9 13 1 0
|
| 65 |
+
13 14 1 0
|
| 66 |
+
15 14 1 0
|
| 67 |
+
15 16 1 0
|
| 68 |
+
15 17 1 0
|
| 69 |
+
17 18 1 0
|
| 70 |
+
17 19 1 0
|
| 71 |
+
19 20 1 0
|
| 72 |
+
16 21 1 0
|
| 73 |
+
19 21 1 0
|
| 74 |
+
21 22 1 0
|
| 75 |
+
22 23 1 0
|
| 76 |
+
23 24 2 0
|
| 77 |
+
24 25 1 0
|
| 78 |
+
25 26 1 0
|
| 79 |
+
26 27 1 0
|
| 80 |
+
26 28 2 0
|
| 81 |
+
28 29 1 0
|
| 82 |
+
29 30 2 0
|
| 83 |
+
22 31 1 0
|
| 84 |
+
25 31 2 0
|
| 85 |
+
30 31 1 0
|
| 86 |
+
3 32 1 0
|
| 87 |
+
4 33 1 0
|
| 88 |
+
7 34 1 0
|
| 89 |
+
8 35 1 0
|
| 90 |
+
11 36 1 0
|
| 91 |
+
14 37 1 0
|
| 92 |
+
14 38 1 0
|
| 93 |
+
15 39 1 6
|
| 94 |
+
17 40 1 1
|
| 95 |
+
18 41 1 0
|
| 96 |
+
19 42 1 1
|
| 97 |
+
20 43 1 0
|
| 98 |
+
21 44 1 6
|
| 99 |
+
23 45 1 0
|
| 100 |
+
27 46 1 0
|
| 101 |
+
27 47 1 0
|
| 102 |
+
29 48 1 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
7BCP_GCO/7BCP_GCO_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7BCP_GCO/7BCP_GCO_ligand.sdf
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
13 12 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-22.0980 2.7970 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-21.5110 3.3930 -4.1450 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-20.1120 4.0030 -4.0330 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-20.3220 5.3930 -3.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-18.9660 6.0400 -3.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-18.4610 6.6420 -4.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-22.0430 1.5390 -2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-22.6290 3.5470 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-21.5170 2.2870 -5.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-19.6290 4.0730 -5.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-21.1690 6.1970 -4.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-19.0760 7.1330 -2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-17.1820 7.1690 -4.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1 2 1 0
|
| 19 |
+
2 3 1 0
|
| 20 |
+
3 4 1 0
|
| 21 |
+
4 5 1 0
|
| 22 |
+
5 6 1 0
|
| 23 |
+
1 7 2 0
|
| 24 |
+
1 8 1 0
|
| 25 |
+
2 9 1 6
|
| 26 |
+
3 10 1 6
|
| 27 |
+
4 11 1 6
|
| 28 |
+
5 12 1 1
|
| 29 |
+
6 13 1 0
|
| 30 |
+
M END
|
| 31 |
+
$$$$
|
7BCP_GCO/7BCP_GCO_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7BCP_GCO/7BCP_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9840 -0.5493 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.5203 -0.7192 -0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.7960 0.6312 -0.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.7477 0.5380 -0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.3376 -0.0355 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.8490 0.2019 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.4298 0.1211 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.8091 -1.3136 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.3954 -1.2262 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1483 1.3985 -1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.2639 1.8655 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.1063 -1.4490 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.5302 -0.4325 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.1110 -1.4619 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.1130 1.2323 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.0641 -0.0622 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.8422 0.4186 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.2192 -0.2651 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1116 1.2639 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.7016 -1.1186 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.1108 -1.8894 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.1836 0.7365 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.6090 2.2964 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.8710 -1.8560 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5069 0.2059 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.6086 -0.5097 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.8358 0.7923 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.3117 0.5470 -0.5034 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.1449 -0.2427 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.6696 -0.4123 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4853 0.8826 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.2634 -1.4520 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.7970 -0.5110 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.2627 1.5006 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.1633 -0.0668 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.4208 -1.5686 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.2156 -1.3294 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5731 1.4007 -0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.0722 1.4171 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.1467 1.5402 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2514 0.2580 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.8262 -0.8743 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.0601 1.6494 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5118 0.6826 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.1758 -1.3968 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.2221 1.3258 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.4350 -0.8017 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.1792 -1.9555 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.9288 -2.2173 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.5821 0.6183 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.6804 -0.6136 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.0427 0.7729 -0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.5602 0.7234 -0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.3089 -0.1698 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.8198 0.0311 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6793 -0.7786 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.9306 -1.3797 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.9668 -0.9425 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.1769 1.5159 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4125 0.2530 -2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.0194 -1.5461 -0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.1727 1.4149 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5608 -0.2501 2.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.6230 1.3151 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.1737 1.7490 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0823 0.0547 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.0654 -0.2811 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.7356 -0.6964 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.4089 -1.8381 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.2847 -1.8694 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.3728 0.8523 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.8744 0.8854 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.1104 -1.6244 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.0794 1.5168 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4908 0.7191 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 6
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 6
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.7511 -0.8239 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.0180 0.0460 -1.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.7287 0.6460 -0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.4213 -0.3738 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.6273 0.2009 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7886 -0.7991 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.2770 -1.5030 0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.0913 -0.8089 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.8581 1.1533 -1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.2889 1.6958 -1.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.8234 -0.7313 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.2492 0.5429 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.8552 -0.2141 1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.8249 -0.5446 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.9386 1.1168 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.0847 -1.2834 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9885 1.1200 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.4870 -1.7092 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1673 -1.0699 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.4434 -1.3985 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.7552 0.7713 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.1141 2.1789 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.8451 0.1190 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.0849 0.5621 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.2785 0.4503 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 6
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2526 -0.1141 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.9487 -0.6631 -0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.7615 -0.0589 0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.5422 -0.8239 -0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7488 -0.4347 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.3591 0.9399 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.9345 0.7710 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.6013 -0.6819 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.7975 -0.3697 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.6290 1.3240 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.9233 -0.6843 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.7621 -1.4419 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.3415 1.2685 1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.9803 -1.7538 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.9342 -0.1095 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.3590 -1.8959 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4848 -0.4968 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8612 0.9335 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6187 1.7395 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.4648 -0.2728 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.8401 0.6070 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.3214 1.8361 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.0986 -0.6778 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.9169 -1.4455 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.8397 2.0294 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.3436 -0.1399 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.8760 -0.3795 -0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.5866 0.3914 -1.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.7091 -0.4070 -0.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.1312 -0.6634 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.5114 0.6009 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.6668 0.1744 1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.6745 -0.3502 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9051 0.0846 -1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5914 0.7083 -2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.7990 0.2809 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.3124 -1.5000 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9326 0.2303 2.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.7580 -1.4554 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.5502 1.3605 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.6389 -1.3678 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.3753 -1.2397 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.3551 1.1204 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.6778 1.3002 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8529 -0.1708 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.7484 -0.2472 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.5422 0.8098 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.4033 0.6196 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8858 -1.1044 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4828 -0.5689 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2340 -0.5441 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.8771 -0.5843 -0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.7814 -0.0253 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.6320 -0.3175 -0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7580 0.2098 0.4146 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.1359 -0.2758 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.1970 0.1351 -0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.3160 -1.3890 0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8832 0.1654 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.9853 1.3953 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.8193 0.2507 -1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.5578 -0.2077 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.1227 0.2183 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6787 -1.6289 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.8777 -0.4622 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.7319 -1.4055 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.7662 1.3063 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.1929 -1.3683 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3832 0.0621 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
4.2326 -1.2649 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.1721 1.0646 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.4241 1.6966 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.0552 0.2715 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.4443 -0.1585 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.3248 1.1319 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.0341 -0.8951 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.5405 0.5448 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
1.0172 1.0032 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.0850 0.1788 1.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.4811 0.1766 0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.6344 -0.6961 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.4227 -1.8780 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.3037 -0.9977 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6169 1.4424 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5678 2.3668 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.3619 -1.1537 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4083 -0.3778 1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.0079 -0.6833 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.7977 0.6774 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.8748 1.0306 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.2225 0.6271 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.8277 1.1942 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.3699 -1.7392 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.0474 -0.3307 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4783 -1.9641 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.4235 1.0544 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2471 2.8210 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.4086 -1.6331 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.5588 0.3178 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5091 -0.8860 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 6
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.9728 -0.3471 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.8986 -0.0980 -1.0377 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.5430 0.3187 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.3093 -0.8645 0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7565 -0.4821 0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.8510 0.6147 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.1389 0.0084 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.5749 -1.0447 1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3338 0.9994 -1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.2094 1.0288 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.3843 -1.8645 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.4839 -0.0536 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.2193 0.8153 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.8231 -0.9741 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.7046 1.0396 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.1691 -1.3323 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.2869 -1.3764 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.2987 0.3443 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.4793 1.5729 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.3906 -1.1612 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.2914 0.8589 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.4808 1.4799 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.1166 -1.5838 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.9016 0.5936 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.7170 0.7883 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BCP_GCO/7BCP_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BCP_GCO_A_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.0469 -0.5574 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.9300 0.0305 -1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.7198 0.5196 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.2518 -0.6133 0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.5167 -0.1624 0.9022 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4788 0.7471 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.2372 -0.3200 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.6559 -1.4295 0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4654 1.1888 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.0364 1.5294 -1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.6432 -1.3655 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.2514 -1.3656 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.7016 0.8291 0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.6523 -0.6905 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.0657 1.0233 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.2643 -1.3336 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.2449 0.3093 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.0907 1.7615 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.7290 0.3302 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.4908 -1.7419 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.3725 0.9423 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.7355 1.9285 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.3499 -1.9623 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.1331 -1.0313 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.2816 1.4336 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1 2 1 0
|
| 31 |
+
2 3 1 0
|
| 32 |
+
3 4 1 0
|
| 33 |
+
4 5 1 0
|
| 34 |
+
5 6 1 0
|
| 35 |
+
1 7 2 0
|
| 36 |
+
1 8 1 0
|
| 37 |
+
2 9 1 0
|
| 38 |
+
3 10 1 0
|
| 39 |
+
4 11 1 0
|
| 40 |
+
5 12 1 0
|
| 41 |
+
6 13 1 0
|
| 42 |
+
2 14 1 6
|
| 43 |
+
3 15 1 1
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 1
|
| 46 |
+
6 18 1 0
|
| 47 |
+
6 19 1 0
|
| 48 |
+
8 20 1 0
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
11 23 1 0
|
| 52 |
+
12 24 1 0
|
| 53 |
+
13 25 1 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
7BJJ_TVW/7BJJ_TVW_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7BJJ_TVW/7BJJ_TVW_ligand.sdf
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
10 11 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.7920 -4.1180 18.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.7270 -5.2840 18.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.8130 -2.5490 20.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.7530 -3.7170 19.4750 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.9570 -2.1400 19.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.8830 -1.7480 20.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.9600 -3.3370 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.9080 -2.3590 18.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
7.1960 -3.4320 18.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.1440 -1.5520 19.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1 2 1 0
|
| 16 |
+
1 4 2 0
|
| 17 |
+
3 4 1 0
|
| 18 |
+
5 6 1 0
|
| 19 |
+
3 6 2 0
|
| 20 |
+
1 7 1 0
|
| 21 |
+
5 7 1 0
|
| 22 |
+
8 9 1 0
|
| 23 |
+
7 9 2 0
|
| 24 |
+
8 10 1 0
|
| 25 |
+
5 10 2 0
|
| 26 |
+
M END
|
| 27 |
+
$$$$
|
7BJJ_TVW/7BJJ_TVW_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7BJJ_TVW/7BJJ_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9264 0.6988 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1729 2.0597 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6535 -1.5049 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9073 -0.1536 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4481 -1.3508 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5325 -2.1973 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2529 0.0534 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2550 -0.4776 0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4336 0.5995 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6823 -1.6704 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.6409 2.5877 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.1672 2.2527 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4888 -2.1199 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2202 -0.4742 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7696 1.6123 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9284 0.6984 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1688 2.0605 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6564 -1.5054 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9085 -0.1539 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4497 -1.3505 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5314 -2.1971 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2540 0.0536 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2513 -0.4783 0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4312 0.5991 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6866 -1.6696 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.9941 2.2869 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.3579 2.6437 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4953 -2.1212 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2098 -0.4762 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7582 1.6100 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9284 0.6984 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1688 2.0605 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6564 -1.5054 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9085 -0.1539 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4497 -1.3505 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5314 -2.1971 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2540 0.0536 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2513 -0.4783 0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4312 0.5991 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6866 -1.6696 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.3579 2.6437 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.9941 2.2869 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4953 -2.1212 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2098 -0.4762 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7582 1.6100 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9264 0.6988 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1729 2.0597 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6535 -1.5049 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9073 -0.1536 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4481 -1.3508 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5325 -2.1973 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2529 0.0534 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2550 -0.4776 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4336 0.5995 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6823 -1.6704 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.1672 2.2527 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6409 2.5877 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4888 -2.1199 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2202 -0.4742 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7696 1.6123 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9284 0.6984 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1688 2.0605 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6564 -1.5054 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9085 -0.1539 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4497 -1.3505 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5314 -2.1971 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2540 0.0536 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2513 -0.4783 0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4312 0.5991 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6866 -1.6696 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.9941 2.2869 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.3579 2.6437 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4953 -2.1212 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2098 -0.4762 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7582 1.6100 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9264 0.6988 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1729 2.0597 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6535 -1.5049 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9073 -0.1536 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4481 -1.3508 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5325 -2.1973 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2529 0.0534 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2550 -0.4776 0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4336 0.5995 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6823 -1.6704 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-0.6409 2.5877 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-2.1672 2.2527 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4888 -2.1199 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2202 -0.4742 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7696 1.6123 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9264 0.6988 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1729 2.0597 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6535 -1.5049 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9073 -0.1536 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4481 -1.3508 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5325 -2.1973 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2529 0.0534 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2550 -0.4776 0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4336 0.5995 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6823 -1.6704 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-2.1672 2.2527 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6409 2.5877 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4888 -2.1199 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2202 -0.4742 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7696 1.6123 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
7BJJ_TVW/7BJJ_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7BJJ_TVW_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9284 0.6984 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.1688 2.0605 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6564 -1.5054 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.9085 -0.1539 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.4497 -1.3505 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.5314 -2.1971 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.2540 0.0536 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2513 -0.4783 0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.4312 0.5991 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.6866 -1.6696 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-1.9941 2.2869 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.3579 2.6437 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4953 -2.1212 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2098 -0.4762 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
1.7582 1.6100 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
1 4 2 0
|
| 22 |
+
3 4 1 0
|
| 23 |
+
5 6 1 0
|
| 24 |
+
3 6 2 0
|
| 25 |
+
1 7 1 0
|
| 26 |
+
5 7 1 0
|
| 27 |
+
8 9 1 0
|
| 28 |
+
7 9 2 0
|
| 29 |
+
8 10 1 0
|
| 30 |
+
5 10 2 0
|
| 31 |
+
2 11 1 0
|
| 32 |
+
2 12 1 0
|
| 33 |
+
3 13 1 0
|
| 34 |
+
8 14 1 0
|
| 35 |
+
9 15 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|