Add batch 4
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6ZAE_ACV/6ZAE_ACV_esmfold_fixed_aligned.pdb +0 -0
- 6ZAE_ACV/6ZAE_ACV_ligand.sdf +53 -0
- 6ZAE_ACV/6ZAE_ACV_protein_fixed.pdb +0 -0
- 6ZAE_ACV/6ZAE_input_conf_0.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_1.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_2.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_3.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_4.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_5.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_6.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_7.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_8.sdf +103 -0
- 6ZAE_ACV/6ZAE_input_conf_9.sdf +103 -0
- 6ZC3_JOR/6ZC3_JOR_esmfold_fixed_aligned.pdb +0 -0
- 6ZC3_JOR/6ZC3_JOR_ligand.sdf +36 -0
- 6ZC3_JOR/6ZC3_JOR_protein_fixed.pdb +0 -0
- 6ZC3_JOR/6ZC3_input_conf_0.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_1.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_2.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_3.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_4.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_5.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_6.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_7.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_8.sdf +52 -0
- 6ZC3_JOR/6ZC3_input_conf_9.sdf +52 -0
- 6ZCY_QF8/6ZCY_QF8_esmfold_fixed_aligned.pdb +0 -0
- 6ZCY_QF8/6ZCY_QF8_ligand.sdf +76 -0
- 6ZCY_QF8/6ZCY_QF8_protein_fixed.pdb +0 -0
- 6ZCY_QF8/6ZCY_input_conf_0.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_1.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_2.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_3.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_4.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_5.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_6.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_7.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_8.sdf +128 -0
- 6ZCY_QF8/6ZCY_input_conf_9.sdf +128 -0
- 6ZK5_IMH/6ZK5_IMH_esmfold_fixed_aligned.pdb +0 -0
- 6ZK5_IMH/6ZK5_IMH_ligand.sdf +46 -0
- 6ZK5_IMH/6ZK5_IMH_protein_fixed.pdb +0 -0
- 6ZK5_IMH/6ZK5_input_conf_0.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_1.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_2.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_3.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_4.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_5.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_6.sdf +74 -0
- 6ZK5_IMH/6ZK5_input_conf_7.sdf +74 -0
6ZAE_ACV/6ZAE_ACV_esmfold_fixed_aligned.pdb
ADDED
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The diff for this file is too large to render.
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6ZAE_ACV/6ZAE_ACV_ligand.sdf
ADDED
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| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
56.5770 72.1350 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
55.7930 73.3780 9.2280 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
56.3690 74.6100 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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55.6540 75.8990 8.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
+
56.2880 77.1470 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
55.5360 78.4000 8.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
54.8270 78.9540 7.6980 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
54.1480 80.2300 7.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
52.6420 80.0150 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
55.8180 73.5210 10.6960 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
+
55.5920 78.8830 9.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
54.6010 81.1800 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
54.4810 80.4780 5.0680 S 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
+
52.1810 78.8850 7.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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56.4480 71.7950 7.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
57.2650 71.5370 9.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
51.8820 81.1100 7.6950 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
50.4690 81.0600 7.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
49.7530 82.0320 8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
50.2050 81.3860 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
50.8580 82.7110 5.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
50.6940 80.2470 4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
50.3570 82.5960 9.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
48.4860 82.1840 8.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
3 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
5 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
7 8 1 0
|
| 36 |
+
8 9 1 0
|
| 37 |
+
2 10 1 1
|
| 38 |
+
6 11 2 0
|
| 39 |
+
8 12 1 6
|
| 40 |
+
12 13 1 0
|
| 41 |
+
9 14 2 0
|
| 42 |
+
1 15 1 0
|
| 43 |
+
1 16 2 0
|
| 44 |
+
9 17 1 0
|
| 45 |
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18 17 1 6
|
| 46 |
+
18 19 1 0
|
| 47 |
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18 20 1 0
|
| 48 |
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20 21 1 0
|
| 49 |
+
20 22 1 0
|
| 50 |
+
19 23 2 0
|
| 51 |
+
19 24 1 0
|
| 52 |
+
M END
|
| 53 |
+
$$$$
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6ZAE_ACV/6ZAE_ACV_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6ZAE_ACV/6ZAE_input_conf_0.sdf
ADDED
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@@ -0,0 +1,103 @@
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| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.7779 -1.1445 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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5.4246 -0.4256 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 7 |
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5.3743 0.3923 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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4.0556 1.1219 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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2.8508 0.1880 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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1.5909 0.9283 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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0.5097 0.1022 -0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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-0.7970 0.6006 -1.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
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| 13 |
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| 14 |
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5.2492 0.4083 2.6887 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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1.5277 2.1428 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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6.7838 -2.3138 0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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| 21 |
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| 22 |
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| 24 |
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| 25 |
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-6.1552 0.6762 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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4.6439 -1.1932 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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5.5907 -0.2703 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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6.1839 1.1349 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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3.8713 1.8855 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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4.1678 1.6697 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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3.0470 -0.5920 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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4.4757 1.0575 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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-7.0261 -1.7055 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-5.1731 -1.2739 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
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1 15 1 0
|
| 68 |
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1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
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18 17 1 0
|
| 71 |
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18 19 1 0
|
| 72 |
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18 20 1 0
|
| 73 |
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20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
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2 25 1 6
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
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10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
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12 37 1 0
|
| 90 |
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13 38 1 0
|
| 91 |
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15 39 1 0
|
| 92 |
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17 40 1 0
|
| 93 |
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18 41 1 1
|
| 94 |
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20 42 1 1
|
| 95 |
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21 43 1 0
|
| 96 |
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21 44 1 0
|
| 97 |
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21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
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6ZAE_ACV/6ZAE_input_conf_1.sdf
ADDED
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@@ -0,0 +1,103 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.2072 -0.8234 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
6.1771 0.6092 0.6105 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.7513 1.0026 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.1900 0.2010 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.7460 0.5842 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.7400 0.0481 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4620 0.4931 -0.5482 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6815 0.0422 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.9296 0.3203 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.1529 0.7599 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0238 -0.7084 0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.7364 0.7770 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.8435 -0.0038 2.8207 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.8817 1.0464 -1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.7320 -0.9153 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.5746 -1.8228 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.0928 -0.2892 -0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.2764 -0.3188 -1.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.1276 -1.5833 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.5753 -0.3435 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.7201 0.9446 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.8238 -0.5117 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.6234 -2.6362 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6338 -1.4592 -3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.5096 1.2721 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.0890 0.8885 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7379 2.0696 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.2510 -0.8742 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.8021 0.3949 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.6457 1.6735 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.4826 0.1622 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.2498 1.0394 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.5759 -1.0408 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.0940 -0.0662 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
6.9110 1.5635 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.0594 1.8150 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.2579 0.8075 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.9936 0.4073 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.7589 -1.8757 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.9743 -1.1074 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.2527 0.5539 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5401 -1.1887 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8910 1.0688 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.7480 1.8260 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.6444 0.9296 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.8354 -1.4868 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.7340 -0.4504 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-6.8777 0.2660 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.4512 -2.3224 -3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 1
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.5111 -0.5686 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.6289 0.6123 1.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.2199 1.5149 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.1710 0.9144 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.8063 0.7104 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.7473 0.2723 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.5123 0.0962 -0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6245 -0.4088 -1.0783 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.9203 -0.0597 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.3757 1.4331 2.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.9524 0.0907 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.5387 -1.9181 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.3613 -2.9593 0.1355 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.9271 0.2525 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.1307 -1.1636 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.6567 -1.0197 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.0705 -0.1692 -1.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.4005 0.0950 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.3022 0.5035 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.9231 -1.1264 0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.1683 -2.3532 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.1846 -0.7962 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.1154 0.2182 -2.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.3650 1.2423 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.7517 0.1923 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.8210 2.4639 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.1089 1.7693 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.5240 -0.0333 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.0572 1.5983 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4710 1.6458 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.8689 -0.0575 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.3914 0.1750 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.6426 0.1293 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.7284 2.0507 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
6.7574 0.7972 3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.3242 -2.1318 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.4314 -2.2610 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.4706 -2.5387 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6575 -1.8728 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.0259 -0.3455 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.2961 0.9615 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-4.1523 -1.4093 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.4615 -3.2135 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-4.2639 -2.6344 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.9684 -2.1758 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.0301 0.0890 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.0448 -0.6128 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-6.4461 -1.6288 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.8354 1.4364 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 6
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 1
|
| 94 |
+
20 42 1 6
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.2759 -0.2961 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
6.0618 0.3219 0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.3928 1.5728 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.2419 1.3549 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.0302 0.6309 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.8701 0.5827 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.7736 -0.0715 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.4917 -0.1968 -1.2923 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.5936 -0.3940 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.3420 -0.6878 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.8963 1.0668 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.5048 -1.3948 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.0943 -0.9842 -3.9259 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.3440 -0.7530 0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.6820 -1.5548 2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.4132 0.2384 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8730 -0.1697 -0.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.0488 -0.3147 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-5.1303 0.6127 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4914 -1.7911 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.5411 -2.0046 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.9977 -2.3560 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.2062 1.0046 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-6.0403 0.9965 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.0191 0.6300 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.0375 2.2196 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.1651 2.1489 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.9268 2.3422 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.6054 0.8185 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.6856 1.1444 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.2887 -0.4019 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.7728 -0.3794 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.6913 0.7495 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
6.7279 -1.5146 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
7.0648 -0.3376 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1168 -2.2084 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.5144 -1.7983 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.1502 -0.2440 -3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.1072 -1.8174 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.0350 0.1889 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.7606 0.0608 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.6133 -2.3860 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.4965 -1.5356 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.1993 -1.5938 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-5.7287 -3.0739 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-4.2451 -2.2513 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.9127 -1.8544 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.2235 -3.4234 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-6.6513 1.5855 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 6
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 1
|
| 94 |
+
20 42 1 1
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.9719 -1.1571 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.7989 -0.1215 0.7978 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.5172 -0.3969 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.2481 0.6392 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.8731 0.4506 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.7360 0.9269 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4946 0.5860 -1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.7199 0.8396 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.8124 -0.0873 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.9877 -0.1362 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.8910 1.5818 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.1304 2.3174 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.0875 2.8375 0.8464 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5772 -0.8779 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.2250 -1.1524 2.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.1237 -1.8988 2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.0480 0.0128 -0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.1189 -0.9475 -0.8264 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.9402 -2.0915 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.5048 -0.2850 -0.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.6437 -1.2688 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.6426 0.9227 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.5582 -1.9820 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2721 -3.2985 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.7289 0.8580 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.5625 -1.3985 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.6710 -0.4184 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.3406 1.6526 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.0075 0.5382 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.8280 1.0389 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.7161 -0.6019 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.4162 -0.1144 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.5087 0.5193 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
7.0250 0.7381 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
7.8136 -0.1400 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.2570 2.9751 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.7384 2.5143 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.0578 2.8008 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.1873 -1.8522 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.0882 0.4693 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.9760 -1.3402 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.6256 0.0741 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5423 -1.7116 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-6.6668 -2.0794 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.6151 -0.7645 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.6367 1.3740 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.9109 1.7008 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.4984 0.6306 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.0858 -3.9227 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 6
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.5752 -0.6960 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
6.5048 -0.0726 0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.2387 -0.4888 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.9922 0.2544 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.7404 -0.2035 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.5061 0.5646 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3556 0.1099 -0.7149 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.9456 0.7228 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.0465 -0.2675 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
7.6898 -0.5030 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5197 1.5087 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.1046 2.0953 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.9060 2.0669 -2.9570 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.7952 -1.3160 -1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.7964 -0.5369 2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.6848 -1.2521 2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.3309 0.1092 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.4580 -0.8084 -0.7743 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5695 -1.6443 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.7585 -0.0215 -1.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.6047 0.9014 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-6.9529 -0.9531 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.3509 -1.2447 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.9693 -2.9117 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
6.5375 1.0163 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.0821 -1.5717 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.3587 -0.2703 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.8484 0.0972 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.1334 1.3333 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.5672 -1.2704 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.8714 -0.0563 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.3796 -0.6548 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.0352 0.8543 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
8.5169 -0.3181 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
7.7772 0.0846 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.3605 2.7962 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.0908 2.5193 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.9723 3.3943 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.7010 -0.9889 3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.4245 0.7219 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.2195 -1.4713 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.9876 0.6067 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-5.3426 0.3316 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-6.5378 1.4388 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.8268 1.6538 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.1843 -1.5360 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.8516 -0.3787 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-6.7584 -1.6503 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.9598 -3.3288 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 1
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.9698 0.4808 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.0919 -0.2903 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.1998 -1.2915 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.3365 -2.2062 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.4551 -1.4884 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.3645 -0.6390 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.7376 0.1824 -1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.4848 0.8970 -0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.6802 0.0182 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.9506 -0.9861 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.0588 -0.6760 0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6140 2.2400 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.6932 3.4114 -0.9966 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.6081 -0.7956 -2.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.2619 1.2542 2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.1909 0.4623 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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-2.8506 0.2838 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.0406 -0.5550 -0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.9643 -1.6598 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-5.3313 0.2761 -0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-6.5879 -0.5774 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-5.3619 1.4490 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.5788 -1.5201 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.3973 -2.8568 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.4900 0.4490 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.8240 -1.9301 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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3.5481 -0.7425 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
2.7083 -2.8225 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.9896 -2.9052 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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1.9556 -2.2432 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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3.0591 -0.8680 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.7648 -0.1409 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.5114 1.0395 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
6.5582 -1.6317 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
6.6007 -0.2993 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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-1.5812 2.7088 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-0.5477 2.1002 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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1.7187 2.5628 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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5.9381 1.6870 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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-2.7442 0.6519 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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-3.9912 -1.0098 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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-5.3686 0.6918 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5810 -1.0664 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.4912 0.0390 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.6730 -1.3517 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.2897 2.0217 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.5323 2.1414 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.2981 1.0961 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.2564 -3.4596 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 6
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 6
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.0698 0.0323 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.5841 -0.4502 0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.0496 -0.4915 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.4215 0.9083 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.8961 0.8686 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.3901 0.5660 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.0199 0.4206 -0.7148 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6696 0.2971 -2.0133 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.1740 0.5210 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
6.1356 -1.7994 0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1129 0.4602 -1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.4320 -1.0809 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.9239 -1.1561 -4.4051 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.9087 1.0857 -2.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.4937 1.3122 2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.0680 -0.6126 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.6430 -0.0423 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-4.0872 -0.1715 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.5262 -1.5317 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4634 -0.0257 1.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.7220 -1.0020 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.2345 1.4115 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.7979 -2.4981 -1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-5.8476 -1.6084 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.9740 0.2177 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.6668 -1.0949 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.7271 -0.9883 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.6850 1.3777 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.8368 1.5406 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.4867 0.1288 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.4996 1.8520 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.5151 0.8309 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.2978 1.1102 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.8804 -2.4074 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.6991 -2.1953 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.9865 -1.8591 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.6246 -1.3609 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.0339 -0.2564 -4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.8051 1.4596 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.0830 -0.8129 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.6048 0.5951 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.5366 -0.2359 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.0756 -0.8978 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-3.8934 -2.0402 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-2.6426 -0.8191 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.1747 1.6851 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-4.5770 1.5350 2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-4.7911 2.1211 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-5.9763 -2.5055 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 6
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 6
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 6
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.7107 -1.3059 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.7935 -0.2454 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.7515 0.9733 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.8016 2.1082 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.3446 1.6963 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.6565 1.2239 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4480 0.6172 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.4197 0.1810 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.8310 0.0047 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.2825 0.0922 2.6575 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1136 1.3734 -1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.0921 -1.1215 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.4828 -1.3265 -3.4835 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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-2.0482 0.1569 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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5.0604 -2.1294 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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6.9140 -1.4248 0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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|
| 22 |
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-4.1845 -0.6587 -1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 23 |
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-4.0814 -2.0052 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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-4.9348 0.4782 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
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-6.4559 0.2571 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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-4.6497 1.8621 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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-3.3285 -2.9215 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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|
| 29 |
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3.8011 -0.6939 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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5.7625 1.3942 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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4.4890 0.6374 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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4.1710 2.5729 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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3.8485 2.8895 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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1.7845 2.5683 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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2.2662 0.9227 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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0.0241 0.6551 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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-0.4524 1.0025 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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6.2897 0.2655 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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4.8580 0.9532 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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1.1860 -1.1519 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 41 |
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|
| 42 |
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0.3138 -0.3830 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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5.7612 -2.7369 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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|
| 45 |
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|
| 46 |
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-4.6298 0.4979 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-6.8253 0.2679 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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-6.9768 1.0483 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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-6.7513 -0.6939 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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-4.8804 1.8817 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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-5.2562 2.6326 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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-3.6033 2.1536 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-4.6870 -3.0411 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
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18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
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2 25 1 1
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 6
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 6
|
| 94 |
+
20 42 1 6
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZAE_ACV/6ZAE_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZAE_ACV_A_403
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
49 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.6249 -1.2456 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.7384 -0.6229 0.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.3427 0.8614 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.9850 1.7087 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.6622 1.3336 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.2088 1.5732 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.3903 0.5054 -1.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.0649 0.6086 -1.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-0.6730 -0.4322 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8937 -1.3826 -0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7977 2.6405 -2.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.5363 0.4080 -3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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-2.1182 1.2566 -3.6379 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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0.0182 -1.1192 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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4.4417 -0.6721 3.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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2.9263 -2.1959 2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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-4.1073 -1.8106 -0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 25 |
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|
| 26 |
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|
| 27 |
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-3.0063 0.8392 1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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-3.0777 -1.0716 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.7827 -0.7398 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.2510 0.9689 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.6441 1.3133 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.0745 1.6741 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.6907 2.7529 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.2588 1.9560 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
3.9413 0.2997 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.7923 -0.3048 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-0.3374 1.6037 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.2021 -2.3600 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
1.9436 -1.4503 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.6628 -0.6567 -3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.1932 0.8068 -4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.6194 2.5039 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.2758 -1.1777 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-2.5413 0.2855 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-2.1315 -2.1189 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.8859 -2.2918 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.0386 -1.1433 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-5.4588 -0.2161 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-4.7539 0.0445 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-3.9895 -3.6784 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-5.5791 -3.3535 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-5.0623 -2.4732 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1549 -0.3786 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
1 2 1 0
|
| 55 |
+
2 3 1 0
|
| 56 |
+
3 4 1 0
|
| 57 |
+
4 5 1 0
|
| 58 |
+
5 6 1 0
|
| 59 |
+
6 7 1 0
|
| 60 |
+
7 8 1 0
|
| 61 |
+
8 9 1 0
|
| 62 |
+
2 10 1 0
|
| 63 |
+
6 11 2 0
|
| 64 |
+
8 12 1 0
|
| 65 |
+
12 13 1 0
|
| 66 |
+
9 14 2 0
|
| 67 |
+
1 15 1 0
|
| 68 |
+
1 16 2 0
|
| 69 |
+
9 17 1 0
|
| 70 |
+
18 17 1 0
|
| 71 |
+
18 19 1 0
|
| 72 |
+
18 20 1 0
|
| 73 |
+
20 21 1 0
|
| 74 |
+
20 22 1 0
|
| 75 |
+
19 23 2 0
|
| 76 |
+
19 24 1 0
|
| 77 |
+
2 25 1 6
|
| 78 |
+
3 26 1 0
|
| 79 |
+
3 27 1 0
|
| 80 |
+
4 28 1 0
|
| 81 |
+
4 29 1 0
|
| 82 |
+
5 30 1 0
|
| 83 |
+
5 31 1 0
|
| 84 |
+
7 32 1 0
|
| 85 |
+
8 33 1 1
|
| 86 |
+
10 34 1 0
|
| 87 |
+
10 35 1 0
|
| 88 |
+
12 36 1 0
|
| 89 |
+
12 37 1 0
|
| 90 |
+
13 38 1 0
|
| 91 |
+
15 39 1 0
|
| 92 |
+
17 40 1 0
|
| 93 |
+
18 41 1 1
|
| 94 |
+
20 42 1 1
|
| 95 |
+
21 43 1 0
|
| 96 |
+
21 44 1 0
|
| 97 |
+
21 45 1 0
|
| 98 |
+
22 46 1 0
|
| 99 |
+
22 47 1 0
|
| 100 |
+
22 48 1 0
|
| 101 |
+
24 49 1 0
|
| 102 |
+
M END
|
| 103 |
+
$$$$
|
6ZC3_JOR/6ZC3_JOR_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZC3_JOR/6ZC3_JOR_ligand.sdf
ADDED
|
@@ -0,0 +1,36 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 15 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-17.6500 35.2340 3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-18.8230 36.5410 3.2130 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-19.5860 36.2520 1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-18.0910 37.8420 3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-19.8600 36.6330 4.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-20.6700 35.6140 4.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-21.7640 35.3510 3.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-22.6150 34.2900 4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-22.3810 33.4970 5.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-23.2010 32.4690 5.6310 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-21.2930 33.7630 6.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-20.4410 34.8220 5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-19.2540 35.0960 6.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-18.8090 36.2630 6.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-18.8200 34.1400 7.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
1 2 1 0
|
| 21 |
+
2 3 2 0
|
| 22 |
+
2 4 2 0
|
| 23 |
+
2 5 1 0
|
| 24 |
+
5 6 1 0
|
| 25 |
+
6 7 2 0
|
| 26 |
+
7 8 1 0
|
| 27 |
+
8 9 2 0
|
| 28 |
+
9 10 1 0
|
| 29 |
+
9 11 1 0
|
| 30 |
+
11 12 2 0
|
| 31 |
+
6 12 1 0
|
| 32 |
+
12 13 1 0
|
| 33 |
+
13 14 2 0
|
| 34 |
+
13 15 1 0
|
| 35 |
+
M END
|
| 36 |
+
$$$$
|
6ZC3_JOR/6ZC3_JOR_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZC3_JOR/6ZC3_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.0146 0.7559 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3885 0.2061 -0.0856 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.4946 -1.2362 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.4688 1.0314 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0043 0.6730 -0.9388 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2410 0.0058 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3590 -1.3532 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5516 -2.0365 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6307 -1.3581 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7747 -2.0145 0.0246 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5459 -0.0066 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3505 0.6879 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2546 2.1343 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2630 2.8237 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.3892 2.6465 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.8365 1.8322 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.1453 0.2135 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8814 0.5357 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9455 1.7011 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4753 -1.8905 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6423 -3.0912 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.4186 0.4853 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1995 3.5980 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 1
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.0954 1.2043 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3870 0.1764 -0.0287 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.4415 0.7975 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4936 -1.1961 -0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9624 0.3851 0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2685 -0.1531 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4021 -1.5428 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5814 -2.1040 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6320 -1.2756 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7633 -1.8151 -1.0943 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5319 0.1051 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3497 0.6776 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2382 2.1499 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2559 2.7432 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.3465 2.8071 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.2457 0.8131 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9169 2.2292 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.9922 1.1705 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9019 1.3550 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4090 -2.2025 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6840 -3.1814 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3827 0.7137 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1497 3.7555 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 6
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3759 -0.7810 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1798 0.3107 0.4603 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8339 1.5804 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4976 -0.3933 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.1228 0.5479 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1838 -0.0443 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3080 -1.4213 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5374 -2.0541 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6356 -1.3119 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.8137 -1.9236 -0.1699 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5351 0.0544 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3046 0.6984 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.1896 2.1604 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2632 2.8488 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.2285 2.6882 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.8904 -1.7214 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.1596 -0.9657 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.8041 -0.2980 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.0872 1.5673 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.5477 -2.0090 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6439 -3.1213 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.4189 0.5987 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.0073 3.6396 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 1
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.9947 0.5200 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3877 0.1811 -0.0503 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.4794 1.0545 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4853 -1.2522 -0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0179 0.7625 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2347 0.0765 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3561 -1.2304 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5558 -1.9297 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6383 -1.3183 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7890 -1.9899 -0.3003 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5499 -0.0175 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3475 0.6926 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2475 2.0868 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2499 2.7839 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.3859 2.5395 0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1173 -0.0590 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8517 0.2158 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.8229 1.5906 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9655 1.7873 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4811 -1.7129 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6492 -2.9445 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.4254 0.4238 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1927 3.4634 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 6
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3254 -0.8575 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2373 0.3977 -0.2694 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7406 -0.0255 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.8952 1.6731 -0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9860 0.3409 0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2740 -0.1809 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4059 -1.5695 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5799 -2.1185 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6140 -1.2791 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7394 -1.8112 -1.1126 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5042 0.1012 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3296 0.6606 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2121 2.1263 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.3700 2.6872 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.1449 2.8148 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.2169 -0.8788 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8223 -1.8244 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6034 -0.6016 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9056 1.2925 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4009 -2.2312 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6917 -3.1937 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3380 0.7211 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.9300 3.7566 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 6
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3400 -0.8108 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2012 0.3997 0.1413 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.6300 -0.0941 1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.8469 1.6927 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0245 0.3971 -1.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2581 -0.1422 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4106 -1.5341 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.6045 -2.1239 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6364 -1.3230 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7802 -1.8926 0.5167 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5024 0.0584 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3098 0.6626 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2509 2.1415 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.0365 2.8481 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.2427 2.6801 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1895 -0.8624 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.6801 -0.4964 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8430 -1.7810 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9464 1.3737 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.3971 -2.1657 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7332 -3.2016 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3296 0.6528 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.3238 3.6435 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 6
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.9987 1.0147 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3860 0.2211 -0.0690 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.5791 -1.1905 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.4062 1.0162 0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9725 0.4569 0.8244 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2572 -0.1213 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3662 -1.5178 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5395 -2.1243 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6088 -1.3342 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7344 -1.9154 -0.9583 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5316 0.0516 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3569 0.6726 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3777 2.1576 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.2852 2.8602 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.2746 2.7121 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1847 0.4784 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8926 0.9738 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.7315 2.0555 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.8902 1.4423 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4599 -2.1484 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6227 -3.2065 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3947 0.6361 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.4736 3.6765 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 1
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.0628 0.5783 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3815 0.2513 -0.2807 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.5764 -1.1719 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.3789 1.2022 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9340 0.7191 -1.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2792 0.0286 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.3944 -1.3259 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5518 -2.0407 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5993 -1.3989 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7096 -2.0843 0.2264 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5162 -0.0535 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3574 0.6763 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3709 2.1112 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.2569 2.6673 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.2875 2.8006 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7941 1.6292 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.9813 0.3692 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.2664 -0.0782 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.8459 1.7443 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4140 -1.8357 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6396 -3.0912 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3624 0.4160 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.4799 3.7193 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 1
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3254 -0.8575 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2373 0.3977 -0.2694 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8952 1.6731 -0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.7406 -0.0255 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9860 0.3409 0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2740 -0.1809 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4059 -1.5695 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5799 -2.1185 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6140 -1.2792 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7394 -1.8112 -1.1126 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5042 0.1012 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3296 0.6606 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.2121 2.1263 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.3700 2.6872 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
2.1449 2.8148 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.8223 -1.8244 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2169 -0.8789 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6034 -0.6016 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.9056 1.2925 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.4009 -2.2312 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6917 -3.1937 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3380 0.7211 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.9300 3.7566 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 1
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZC3_JOR/6ZC3_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZC3_JOR_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.0550 0.3601 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.3832 0.2278 -0.2557 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.3978 1.2079 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.5591 -1.1699 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.9487 0.7984 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2770 0.0933 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4087 -1.2113 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.5787 -1.9393 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.6223 -1.3598 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7447 -2.0580 -0.0597 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5226 -0.0630 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.3511 0.6798 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3471 2.0613 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.2302 2.5559 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.2507 2.7763 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.2464 -0.3205 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.8004 1.3942 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.9658 0.0750 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.8752 1.8175 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.3966 -1.6702 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6794 -2.9514 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3661 0.3594 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.4324 3.6576 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1 2 1 0
|
| 29 |
+
2 3 2 0
|
| 30 |
+
2 4 2 0
|
| 31 |
+
2 5 1 6
|
| 32 |
+
5 6 1 0
|
| 33 |
+
6 7 2 0
|
| 34 |
+
7 8 1 0
|
| 35 |
+
8 9 2 0
|
| 36 |
+
9 10 1 0
|
| 37 |
+
9 11 1 0
|
| 38 |
+
11 12 2 0
|
| 39 |
+
6 12 1 0
|
| 40 |
+
12 13 1 0
|
| 41 |
+
13 14 2 0
|
| 42 |
+
13 15 1 0
|
| 43 |
+
1 16 1 0
|
| 44 |
+
1 17 1 0
|
| 45 |
+
1 18 1 0
|
| 46 |
+
5 19 1 0
|
| 47 |
+
7 20 1 0
|
| 48 |
+
8 21 1 0
|
| 49 |
+
11 22 1 0
|
| 50 |
+
15 23 1 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
6ZCY_QF8/6ZCY_QF8_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZCY_QF8/6ZCY_QF8_ligand.sdf
ADDED
|
@@ -0,0 +1,76 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.0900 3.3160 12.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.6840 3.2430 12.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.2780 2.0840 13.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.8800 -1.8860 13.7680 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.3630 -1.2440 15.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.9370 -1.9840 15.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.0980 -3.0380 15.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.2120 -3.0970 15.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-1.6630 -2.1030 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.8360 -1.0480 13.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.4860 -1.0040 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.6590 -0.2520 13.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.0780 -2.7080 13.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.2660 0.9900 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.8540 5.2570 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.6200 6.4250 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.0200 4.4440 13.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.1410 1.4620 12.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.1810 1.4960 11.5160 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.9310 2.6980 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.8720 -0.7830 12.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.2340 -1.9980 15.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.3980 -1.5790 16.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.5220 -0.8580 16.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.6520 0.1750 15.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.3360 -0.2560 14.7830 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.4790 0.4310 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.3950 1.5560 13.7750 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4920 2.3310 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.0800 4.3260 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.9790 4.1300 11.8830 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.5270 4.1510 12.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.0760 5.9090 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1 2 1 0
|
| 39 |
+
2 3 2 0
|
| 40 |
+
6 7 2 0
|
| 41 |
+
7 8 1 0
|
| 42 |
+
4 9 1 0
|
| 43 |
+
8 9 2 0
|
| 44 |
+
9 10 1 0
|
| 45 |
+
10 11 2 0
|
| 46 |
+
6 11 1 0
|
| 47 |
+
10 12 1 0
|
| 48 |
+
4 13 1 0
|
| 49 |
+
12 14 1 0
|
| 50 |
+
15 16 1 0
|
| 51 |
+
14 18 2 0
|
| 52 |
+
14 19 1 0
|
| 53 |
+
19 20 1 0
|
| 54 |
+
12 21 2 0
|
| 55 |
+
4 21 1 0
|
| 56 |
+
6 22 1 0
|
| 57 |
+
5 22 1 0
|
| 58 |
+
5 23 2 0
|
| 59 |
+
23 24 1 0
|
| 60 |
+
24 25 2 0
|
| 61 |
+
5 26 1 0
|
| 62 |
+
26 27 2 0
|
| 63 |
+
25 27 1 0
|
| 64 |
+
3 28 1 0
|
| 65 |
+
27 28 1 0
|
| 66 |
+
1 29 2 0
|
| 67 |
+
28 29 1 0
|
| 68 |
+
1 30 1 0
|
| 69 |
+
2 31 1 0
|
| 70 |
+
15 32 1 0
|
| 71 |
+
32 31 1 1
|
| 72 |
+
17 32 1 0
|
| 73 |
+
16 33 1 0
|
| 74 |
+
17 33 1 0
|
| 75 |
+
M END
|
| 76 |
+
$$$$
|
6ZCY_QF8/6ZCY_QF8_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZCY_QF8/6ZCY_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
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|
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|
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|
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|
|
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|
|
|
|
|
|
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|
|
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|
|
|
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|
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|
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|
|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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0.5235 0.5884 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 24 |
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| 25 |
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| 33 |
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| 38 |
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| 39 |
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| 68 |
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|
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| 75 |
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|
| 76 |
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|
| 77 |
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| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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24 25 2 0
|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
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|
| 91 |
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|
| 92 |
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|
| 93 |
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| 94 |
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| 99 |
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| 100 |
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17 33 1 0
|
| 101 |
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3 34 1 0
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| 102 |
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7 35 1 0
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| 103 |
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8 36 1 0
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| 104 |
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11 37 1 0
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| 105 |
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| 106 |
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13 39 1 0
|
| 107 |
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13 40 1 0
|
| 108 |
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15 41 1 0
|
| 109 |
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15 42 1 0
|
| 110 |
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16 43 1 0
|
| 111 |
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16 44 1 0
|
| 112 |
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17 45 1 0
|
| 113 |
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17 46 1 0
|
| 114 |
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19 47 1 0
|
| 115 |
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20 48 1 0
|
| 116 |
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20 49 1 0
|
| 117 |
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20 50 1 0
|
| 118 |
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22 51 1 0
|
| 119 |
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24 52 1 0
|
| 120 |
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25 53 1 0
|
| 121 |
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30 54 1 0
|
| 122 |
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30 55 1 0
|
| 123 |
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30 56 1 0
|
| 124 |
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31 57 1 0
|
| 125 |
+
32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
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|
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|
|
|
|
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|
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|
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|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.1485 1.5304 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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2.9924 0.8628 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 58 |
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-7.1077 2.0993 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-6.5365 2.9302 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
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-7.0367 1.2320 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
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-6.5325 -0.5383 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
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-4.0962 -1.7108 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-6.9006 -4.3579 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1 2 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
6 7 2 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
4 9 1 0
|
| 69 |
+
8 9 2 0
|
| 70 |
+
9 10 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
6 11 1 0
|
| 73 |
+
10 12 1 0
|
| 74 |
+
4 13 1 0
|
| 75 |
+
12 14 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
14 18 2 0
|
| 78 |
+
14 19 1 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
12 21 2 0
|
| 81 |
+
4 21 1 0
|
| 82 |
+
6 22 1 0
|
| 83 |
+
5 22 1 0
|
| 84 |
+
5 23 2 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
24 25 2 0
|
| 87 |
+
5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
+
25 27 1 0
|
| 90 |
+
3 28 1 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
1 29 2 0
|
| 93 |
+
28 29 1 0
|
| 94 |
+
1 30 1 0
|
| 95 |
+
2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.2261 1.1984 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
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-4.9003 0.2120 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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-3.9119 -0.4756 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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7.3681 1.1976 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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0.8857 0.1572 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
3.2767 1.0453 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
4.0011 1.9890 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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5.3886 2.1449 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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6.0507 1.3102 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.3822 0.3526 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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3.9833 0.2204 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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6.3939 -0.2832 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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8.4697 1.9748 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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6.2294 -1.3769 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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5.1574 -1.9238 2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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7.4147 -1.7368 2.6643 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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7.5217 -2.8762 3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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7.6140 0.2397 0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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1.8948 0.9598 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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1.1387 -0.8576 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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0.0952 -1.5732 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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3.4772 2.6315 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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5.9151 2.8859 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 41 |
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3.4739 -0.5320 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
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8.7583 1.5529 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 43 |
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9.3079 1.9248 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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8.2423 -1.2808 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 52 |
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6.6390 -2.9526 4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 53 |
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| 54 |
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| 55 |
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1.4691 1.6596 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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|
| 76 |
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|
| 77 |
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|
| 78 |
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14 19 1 0
|
| 79 |
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19 20 1 0
|
| 80 |
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12 21 2 0
|
| 81 |
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4 21 1 0
|
| 82 |
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6 22 1 0
|
| 83 |
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5 22 1 0
|
| 84 |
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5 23 2 0
|
| 85 |
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23 24 1 0
|
| 86 |
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24 25 2 0
|
| 87 |
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5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
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25 27 1 0
|
| 90 |
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|
| 91 |
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27 28 1 0
|
| 92 |
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1 29 2 0
|
| 93 |
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28 29 1 0
|
| 94 |
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1 30 1 0
|
| 95 |
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2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
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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 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.1729 -1.2731 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.1438 -0.4205 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8143 -0.2000 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
6.5056 1.4230 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.3874 -0.2880 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.4599 0.7130 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.8175 1.5483 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.1492 1.8686 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
5.1391 1.3181 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.8396 0.4790 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4862 0.1765 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.1018 0.1299 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
7.3050 2.1858 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.3616 -0.7484 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-5.5161 0.2394 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.5699 1.3165 -3.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-5.5716 2.2586 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
5.4848 -1.3520 2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.7025 -0.8365 1.8453 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.2072 -1.7536 2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.1198 0.7125 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.0990 0.4549 -0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.9965 -0.9926 1.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.2272 -1.6768 2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.1406 -1.6882 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.9461 -0.2404 0.2969 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.6927 -0.9410 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.1123 -0.8954 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.9412 -1.5637 1.9041 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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-6.3595 -1.8335 2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-6.2157 0.0513 -0.3456 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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-6.2103 0.8742 -1.5488 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 37 |
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-5.0840 2.5926 -2.7526 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.2848 0.3780 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
2.0405 1.9732 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.3886 2.5193 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.2667 -0.4792 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
7.3707 1.6213 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.3027 2.3384 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
6.8292 3.1554 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-6.2639 0.0015 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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-4.9808 -0.6880 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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|
| 48 |
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-3.5551 1.1540 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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-4.7342 2.2776 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-6.2982 3.0016 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
8.3260 -0.3763 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.1671 -1.3802 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
7.5047 -1.8526 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
8.3480 -2.7276 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.4452 0.9162 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
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0.7680 -2.2317 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.7296 -2.2494 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.9734 -2.4090 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-6.9725 -1.0279 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-6.0714 -2.4990 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-7.1491 -0.2264 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-7.2622 1.0271 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-5.8814 2.8751 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1 2 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
6 7 2 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
4 9 1 0
|
| 69 |
+
8 9 2 0
|
| 70 |
+
9 10 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
6 11 1 0
|
| 73 |
+
10 12 1 0
|
| 74 |
+
4 13 1 0
|
| 75 |
+
12 14 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
14 18 2 0
|
| 78 |
+
14 19 1 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
12 21 2 0
|
| 81 |
+
4 21 1 0
|
| 82 |
+
6 22 1 0
|
| 83 |
+
5 22 1 0
|
| 84 |
+
5 23 2 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
24 25 2 0
|
| 87 |
+
5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
+
25 27 1 0
|
| 90 |
+
3 28 1 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
1 29 2 0
|
| 93 |
+
28 29 1 0
|
| 94 |
+
1 30 1 0
|
| 95 |
+
2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 6
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.2870 0.2908 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.3831 0.3086 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8165 0.2661 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.3369 0.2011 3.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.8298 0.0821 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.8688 0.0881 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.2441 0.2284 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.9655 0.2829 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.3568 0.1699 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.0279 -0.0044 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.2727 -0.0354 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.4130 -0.0971 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1434 0.3874 4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.5635 -0.3222 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.9692 -1.0517 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.7603 -0.6702 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-6.9411 1.3451 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.6659 0.1924 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.3141 -1.2036 -0.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.3903 -1.6500 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.5801 0.0384 2.5398 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1768 0.0242 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.5796 0.0864 -3.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.7075 0.1404 -3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.7644 0.1872 -2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.1367 0.1221 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.4261 0.1760 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4459 0.2241 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.1187 0.2327 0.9680 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.3101 0.3238 3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.6909 0.3615 1.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.8490 0.2747 0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.2240 0.6388 -2.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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-4.2590 0.2603 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
1.1616 0.3143 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.4464 0.4110 3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.7854 -0.1422 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.1115 0.3740 4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.6556 1.3525 4.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.5180 -0.4276 4.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-7.4851 -1.8070 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-5.9967 -1.4663 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-8.8275 -0.5752 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-7.6520 -1.4058 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.0442 1.9642 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.7726 2.0260 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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6.5010 -1.7981 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.0064 -2.3595 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
9.0046 -0.8004 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
7.9628 -2.1401 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.7278 0.0401 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.8675 0.1458 -4.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
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-2.7744 0.2326 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.7965 -0.5750 3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-2.2997 0.3723 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-3.8634 1.1993 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-5.9404 0.3232 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-7.7409 0.3837 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-6.3384 0.4889 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1 2 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
6 7 2 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
4 9 1 0
|
| 69 |
+
8 9 2 0
|
| 70 |
+
9 10 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
6 11 1 0
|
| 73 |
+
10 12 1 0
|
| 74 |
+
4 13 1 0
|
| 75 |
+
12 14 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
14 18 2 0
|
| 78 |
+
14 19 1 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
12 21 2 0
|
| 81 |
+
4 21 1 0
|
| 82 |
+
6 22 1 0
|
| 83 |
+
5 22 1 0
|
| 84 |
+
5 23 2 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
24 25 2 0
|
| 87 |
+
5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
+
25 27 1 0
|
| 90 |
+
3 28 1 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
1 29 2 0
|
| 93 |
+
28 29 1 0
|
| 94 |
+
1 30 1 0
|
| 95 |
+
2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
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|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
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|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 11 |
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| 13 |
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| 14 |
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5.0360 0.0982 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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4.9142 -2.4855 2.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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4.7681 -3.6500 3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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7.2468 0.0243 1.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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1.5776 0.5350 -0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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0.9280 1.8098 -2.5238 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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-0.0772 2.2563 -3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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| 30 |
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-0.6498 0.6956 -1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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3.2337 2.1352 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 40 |
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| 41 |
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3.0777 -0.6739 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 42 |
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| 43 |
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| 44 |
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| 47 |
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| 48 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 55 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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|
| 69 |
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|
| 70 |
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9 10 1 0
|
| 71 |
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10 11 2 0
|
| 72 |
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6 11 1 0
|
| 73 |
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10 12 1 0
|
| 74 |
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4 13 1 0
|
| 75 |
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12 14 1 0
|
| 76 |
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15 16 1 0
|
| 77 |
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14 18 2 0
|
| 78 |
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14 19 1 0
|
| 79 |
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19 20 1 0
|
| 80 |
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12 21 2 0
|
| 81 |
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4 21 1 0
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| 82 |
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6 22 1 0
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| 83 |
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5 22 1 0
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| 84 |
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5 23 2 0
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| 85 |
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| 86 |
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|
| 87 |
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| 88 |
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|
| 89 |
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|
| 90 |
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| 91 |
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27 28 1 0
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| 92 |
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1 29 2 0
|
| 93 |
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28 29 1 0
|
| 94 |
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1 30 1 0
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| 95 |
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| 96 |
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|
| 97 |
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| 98 |
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17 32 1 0
|
| 99 |
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|
| 100 |
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17 33 1 0
|
| 101 |
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3 34 1 0
|
| 102 |
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| 103 |
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|
| 104 |
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|
| 105 |
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| 106 |
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|
| 108 |
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15 41 1 0
|
| 109 |
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15 42 1 0
|
| 110 |
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16 43 1 0
|
| 111 |
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16 44 1 0
|
| 112 |
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|
| 113 |
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17 46 1 0
|
| 114 |
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19 47 1 0
|
| 115 |
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|
| 116 |
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|
| 117 |
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| 118 |
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| 119 |
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| 123 |
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| 124 |
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31 57 1 0
|
| 125 |
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32 58 1 6
|
| 126 |
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33 59 1 0
|
| 127 |
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M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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-3.9530 -1.2487 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 6
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
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|
| 4 |
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59 63 0 0 0 0 0 0 0 0999 V2000
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| 111 |
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|
| 114 |
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| 115 |
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|
| 116 |
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|
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|
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|
| 124 |
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|
| 125 |
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32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
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|
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|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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| 6 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 20 |
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| 21 |
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| 51 |
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8.5252 -0.4833 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.6372 -1.6198 3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
9.3202 -1.3064 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
8.4202 -2.7045 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
0.7251 0.7540 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
0.8699 -1.6033 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-1.6141 -1.7316 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-6.8920 -0.7306 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-6.7184 -2.3606 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-5.9603 -1.9633 3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-6.8910 -0.3196 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-4.8863 0.1281 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-8.2985 1.4599 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1 2 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
6 7 2 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
4 9 1 0
|
| 69 |
+
8 9 2 0
|
| 70 |
+
9 10 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
6 11 1 0
|
| 73 |
+
10 12 1 0
|
| 74 |
+
4 13 1 0
|
| 75 |
+
12 14 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
14 18 2 0
|
| 78 |
+
14 19 1 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
12 21 2 0
|
| 81 |
+
4 21 1 0
|
| 82 |
+
6 22 1 0
|
| 83 |
+
5 22 1 0
|
| 84 |
+
5 23 2 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
24 25 2 0
|
| 87 |
+
5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
+
25 27 1 0
|
| 90 |
+
3 28 1 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
1 29 2 0
|
| 93 |
+
28 29 1 0
|
| 94 |
+
1 30 1 0
|
| 95 |
+
2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 6
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZCY_QF8/6ZCY_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZCY_QF8_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
59 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.2682 -1.3405 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.3755 -0.7234 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8265 0.2341 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
5.3927 -2.1520 1.9188 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.7881 1.4999 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
2.8574 0.3699 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.2613 -0.6861 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.0075 -1.6119 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.3934 -1.4367 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.0356 -0.3851 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.2565 0.5180 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.4240 -0.5457 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.2324 -3.3576 2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.5499 0.3185 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-6.8517 -0.6372 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.1280 0.7522 -2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-7.0456 1.0443 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.6708 -0.1079 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.2542 1.6739 0.5784 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.3006 2.6431 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
6.6210 -1.6398 1.7417 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1403 1.3142 -0.9203 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.5135 2.4885 -2.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.7796 2.7127 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.8186 1.9922 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.1596 0.7516 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-1.4554 0.9952 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-2.4563 0.1777 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.1095 -0.8018 0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.2717 -2.4501 1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.6783 -1.0371 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.8368 -0.4553 -0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-7.7389 1.5208 -1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.2817 0.9455 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
1.1831 -0.8306 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.5109 -2.4299 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.7468 1.3285 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.2113 -3.7126 3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.6066 -3.1284 3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.7587 -4.1146 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-5.9285 -1.0560 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-7.6665 -1.3183 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-7.7827 0.7171 -3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-6.1950 1.2374 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-6.1111 1.5989 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.6501 1.2332 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.4240 1.9614 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.8420 3.6154 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
8.9305 2.3546 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
8.9089 2.6927 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.6740 1.9614 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-0.9605 3.5213 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-2.8353 2.2274 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.7351 -3.3422 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-3.8373 -2.1653 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-2.2566 -2.7157 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-5.9173 -1.8014 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-7.7212 -0.9742 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-8.7242 1.2606 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
1 2 1 0
|
| 65 |
+
2 3 2 0
|
| 66 |
+
6 7 2 0
|
| 67 |
+
7 8 1 0
|
| 68 |
+
4 9 1 0
|
| 69 |
+
8 9 2 0
|
| 70 |
+
9 10 1 0
|
| 71 |
+
10 11 2 0
|
| 72 |
+
6 11 1 0
|
| 73 |
+
10 12 1 0
|
| 74 |
+
4 13 1 0
|
| 75 |
+
12 14 1 0
|
| 76 |
+
15 16 1 0
|
| 77 |
+
14 18 2 0
|
| 78 |
+
14 19 1 0
|
| 79 |
+
19 20 1 0
|
| 80 |
+
12 21 2 0
|
| 81 |
+
4 21 1 0
|
| 82 |
+
6 22 1 0
|
| 83 |
+
5 22 1 0
|
| 84 |
+
5 23 2 0
|
| 85 |
+
23 24 1 0
|
| 86 |
+
24 25 2 0
|
| 87 |
+
5 26 1 0
|
| 88 |
+
26 27 2 0
|
| 89 |
+
25 27 1 0
|
| 90 |
+
3 28 1 0
|
| 91 |
+
27 28 1 0
|
| 92 |
+
1 29 2 0
|
| 93 |
+
28 29 1 0
|
| 94 |
+
1 30 1 0
|
| 95 |
+
2 31 1 0
|
| 96 |
+
15 32 1 0
|
| 97 |
+
32 31 1 0
|
| 98 |
+
17 32 1 0
|
| 99 |
+
16 33 1 0
|
| 100 |
+
17 33 1 0
|
| 101 |
+
3 34 1 0
|
| 102 |
+
7 35 1 0
|
| 103 |
+
8 36 1 0
|
| 104 |
+
11 37 1 0
|
| 105 |
+
13 38 1 0
|
| 106 |
+
13 39 1 0
|
| 107 |
+
13 40 1 0
|
| 108 |
+
15 41 1 0
|
| 109 |
+
15 42 1 0
|
| 110 |
+
16 43 1 0
|
| 111 |
+
16 44 1 0
|
| 112 |
+
17 45 1 0
|
| 113 |
+
17 46 1 0
|
| 114 |
+
19 47 1 0
|
| 115 |
+
20 48 1 0
|
| 116 |
+
20 49 1 0
|
| 117 |
+
20 50 1 0
|
| 118 |
+
22 51 1 0
|
| 119 |
+
24 52 1 0
|
| 120 |
+
25 53 1 0
|
| 121 |
+
30 54 1 0
|
| 122 |
+
30 55 1 0
|
| 123 |
+
30 56 1 0
|
| 124 |
+
31 57 1 0
|
| 125 |
+
32 58 1 1
|
| 126 |
+
33 59 1 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
6ZK5_IMH/6ZK5_IMH_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZK5_IMH/6ZK5_IMH_ligand.sdf
ADDED
|
@@ -0,0 +1,46 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-11.1860 -7.4700 -2.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-11.8870 -7.0240 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-13.3870 -7.0610 -2.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-13.8610 -8.3120 -2.6610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-14.2610 -6.9700 -0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-15.4350 -6.1980 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-14.6080 -8.4230 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-16.0000 -8.5880 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-14.2010 -9.2790 -1.6170 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-13.0430 -10.2010 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-12.3960 -10.4960 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-11.2970 -11.2700 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-11.2170 -11.4950 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-10.3550 -12.1750 -2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-9.2790 -12.7110 -2.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-10.6040 -12.2570 -4.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-11.7070 -11.6450 -4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-12.5710 -10.9290 -3.7850 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-12.3100 -10.8590 -2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1 2 1 0
|
| 25 |
+
3 2 1 1
|
| 26 |
+
3 4 1 0
|
| 27 |
+
3 5 1 0
|
| 28 |
+
5 6 1 6
|
| 29 |
+
5 7 1 0
|
| 30 |
+
7 8 1 6
|
| 31 |
+
4 9 1 0
|
| 32 |
+
7 9 1 0
|
| 33 |
+
9 10 1 1
|
| 34 |
+
10 11 2 0
|
| 35 |
+
11 12 1 0
|
| 36 |
+
12 13 1 0
|
| 37 |
+
13 14 1 0
|
| 38 |
+
14 15 1 0
|
| 39 |
+
14 16 2 0
|
| 40 |
+
16 17 1 0
|
| 41 |
+
17 18 2 0
|
| 42 |
+
10 19 1 0
|
| 43 |
+
13 19 2 0
|
| 44 |
+
18 19 1 0
|
| 45 |
+
M END
|
| 46 |
+
$$$$
|
6ZK5_IMH/6ZK5_IMH_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6ZK5_IMH/6ZK5_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,74 @@
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| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-3.1850 1.5132 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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-3.6924 1.3434 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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-1.0945 -1.0034 0.1480 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 12 |
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-0.6435 -2.3553 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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| 14 |
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| 15 |
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1.3975 1.7754 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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2.7006 1.7311 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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3.1069 0.4297 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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4.2975 -0.1553 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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5.4013 0.5539 1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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| 21 |
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3.3357 -2.1868 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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2.1157 -1.7248 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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2.0359 -0.3713 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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| 25 |
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| 26 |
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-4.6702 0.8536 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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-3.0658 0.4613 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 28 |
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-1.3049 1.6261 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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-3.2354 -1.1440 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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-2.2208 -2.6395 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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-0.9966 -0.7042 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 32 |
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0.3350 -2.3223 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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-0.2800 -0.4216 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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0.9033 2.7272 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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3.2936 2.5282 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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6.0434 -0.1694 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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3.4601 -3.2678 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
|
| 39 |
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3 2 1 0
|
| 40 |
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3 4 1 0
|
| 41 |
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3 5 1 0
|
| 42 |
+
5 6 1 0
|
| 43 |
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5 7 1 0
|
| 44 |
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7 8 1 0
|
| 45 |
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4 9 1 0
|
| 46 |
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7 9 1 0
|
| 47 |
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9 10 1 0
|
| 48 |
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10 11 2 0
|
| 49 |
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11 12 1 0
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| 50 |
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12 13 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
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14 15 1 0
|
| 53 |
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14 16 2 0
|
| 54 |
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16 17 1 0
|
| 55 |
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17 18 2 0
|
| 56 |
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10 19 1 0
|
| 57 |
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13 19 2 0
|
| 58 |
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18 19 1 0
|
| 59 |
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1 20 1 0
|
| 60 |
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2 21 1 0
|
| 61 |
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2 22 1 0
|
| 62 |
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3 23 1 6
|
| 63 |
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4 24 1 0
|
| 64 |
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5 25 1 1
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| 65 |
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6 26 1 0
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| 66 |
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7 27 1 1
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| 67 |
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8 28 1 0
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| 68 |
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9 29 1 6
|
| 69 |
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11 30 1 0
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| 70 |
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12 31 1 0
|
| 71 |
+
15 32 1 0
|
| 72 |
+
17 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.6532 2.7898 -0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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-2.9689 1.5664 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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-2.6676 0.3870 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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0.7755 0.1012 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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0.9148 1.3061 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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2.2398 1.4846 0.9961 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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2.9725 0.4178 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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4.3145 0.0896 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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5.2885 0.8621 1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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4.7276 -1.0575 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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3.7969 -1.8400 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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2.4779 -1.6175 -0.6369 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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2.0840 -0.4559 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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| 25 |
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-2.3833 1.5250 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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-4.0293 1.5852 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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0.1812 2.0524 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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2.6082 2.2904 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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4.8670 1.6437 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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4.1586 -2.7661 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
|
| 39 |
+
3 2 1 0
|
| 40 |
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3 4 1 0
|
| 41 |
+
3 5 1 0
|
| 42 |
+
5 6 1 0
|
| 43 |
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5 7 1 0
|
| 44 |
+
7 8 1 0
|
| 45 |
+
4 9 1 0
|
| 46 |
+
7 9 1 0
|
| 47 |
+
9 10 1 0
|
| 48 |
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10 11 2 0
|
| 49 |
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11 12 1 0
|
| 50 |
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12 13 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
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14 15 1 0
|
| 53 |
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14 16 2 0
|
| 54 |
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16 17 1 0
|
| 55 |
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17 18 2 0
|
| 56 |
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10 19 1 0
|
| 57 |
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13 19 2 0
|
| 58 |
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18 19 1 0
|
| 59 |
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1 20 1 0
|
| 60 |
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2 21 1 0
|
| 61 |
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2 22 1 0
|
| 62 |
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3 23 1 6
|
| 63 |
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4 24 1 0
|
| 64 |
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5 25 1 1
|
| 65 |
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6 26 1 0
|
| 66 |
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7 27 1 1
|
| 67 |
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8 28 1 0
|
| 68 |
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9 29 1 6
|
| 69 |
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11 30 1 0
|
| 70 |
+
12 31 1 0
|
| 71 |
+
15 32 1 0
|
| 72 |
+
17 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1114 0.6440 1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8391 1.2208 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
+
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| 8 |
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| 9 |
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|
| 10 |
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| 11 |
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-0.8639 -1.2440 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
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| 13 |
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|
| 14 |
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1.2600 0.1889 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
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2.2700 0.5750 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
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3.4686 0.5103 -1.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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3.2636 0.0916 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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4.0960 -0.1382 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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5.4548 0.0245 1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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3.5680 -0.5497 2.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
2.2366 -0.7168 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.3402 -0.5208 1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.8980 -0.1128 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.0289 -0.3258 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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-2.2116 1.1279 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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-2.9970 2.2874 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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-2.8830 -2.3431 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-0.1588 -2.0290 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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|
| 33 |
+
-0.3419 0.3223 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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2.2323 0.8935 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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4.3622 0.7453 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
5.7166 0.3229 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.8383 -1.0505 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1 2 1 0
|
| 39 |
+
3 2 1 0
|
| 40 |
+
3 4 1 0
|
| 41 |
+
3 5 1 0
|
| 42 |
+
5 6 1 0
|
| 43 |
+
5 7 1 0
|
| 44 |
+
7 8 1 0
|
| 45 |
+
4 9 1 0
|
| 46 |
+
7 9 1 0
|
| 47 |
+
9 10 1 0
|
| 48 |
+
10 11 2 0
|
| 49 |
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11 12 1 0
|
| 50 |
+
12 13 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
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14 15 1 0
|
| 53 |
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14 16 2 0
|
| 54 |
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16 17 1 0
|
| 55 |
+
17 18 2 0
|
| 56 |
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10 19 1 0
|
| 57 |
+
13 19 2 0
|
| 58 |
+
18 19 1 0
|
| 59 |
+
1 20 1 0
|
| 60 |
+
2 21 1 0
|
| 61 |
+
2 22 1 0
|
| 62 |
+
3 23 1 6
|
| 63 |
+
4 24 1 0
|
| 64 |
+
5 25 1 1
|
| 65 |
+
6 26 1 0
|
| 66 |
+
7 27 1 1
|
| 67 |
+
8 28 1 0
|
| 68 |
+
9 29 1 6
|
| 69 |
+
11 30 1 0
|
| 70 |
+
12 31 1 0
|
| 71 |
+
15 32 1 0
|
| 72 |
+
17 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_3.sdf
ADDED
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@@ -0,0 +1,74 @@
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| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-1.3923 1.9726 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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| 9 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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2.1042 2.3251 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
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| 39 |
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3 2 1 0
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| 40 |
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3 4 1 0
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| 41 |
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3 5 1 0
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| 42 |
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5 6 1 0
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| 43 |
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5 7 1 0
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| 44 |
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7 8 1 0
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| 45 |
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4 9 1 0
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| 46 |
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7 9 1 0
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| 47 |
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9 10 1 0
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| 48 |
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10 11 2 0
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| 49 |
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11 12 1 0
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| 50 |
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12 13 1 0
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| 51 |
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13 14 1 0
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| 52 |
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14 15 1 0
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| 53 |
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14 16 2 0
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| 54 |
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16 17 1 0
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| 55 |
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17 18 2 0
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| 56 |
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10 19 1 0
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| 57 |
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13 19 2 0
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| 58 |
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18 19 1 0
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| 59 |
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1 20 1 0
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| 60 |
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2 21 1 0
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| 61 |
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2 22 1 0
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| 62 |
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3 23 1 6
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| 63 |
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4 24 1 0
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| 64 |
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5 25 1 1
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| 65 |
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6 26 1 0
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| 66 |
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7 27 1 1
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| 67 |
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8 28 1 0
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| 68 |
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9 29 1 6
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| 69 |
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11 30 1 0
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| 70 |
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12 31 1 0
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| 71 |
+
15 32 1 0
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| 72 |
+
17 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.9421 0.8247 -0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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3.4140 2.2987 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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| 37 |
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3.6123 -3.1989 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
|
| 39 |
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3 2 1 0
|
| 40 |
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3 4 1 0
|
| 41 |
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3 5 1 0
|
| 42 |
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5 6 1 0
|
| 43 |
+
5 7 1 0
|
| 44 |
+
7 8 1 0
|
| 45 |
+
4 9 1 0
|
| 46 |
+
7 9 1 0
|
| 47 |
+
9 10 1 0
|
| 48 |
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10 11 2 0
|
| 49 |
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11 12 1 0
|
| 50 |
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12 13 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
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14 15 1 0
|
| 53 |
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14 16 2 0
|
| 54 |
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16 17 1 0
|
| 55 |
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17 18 2 0
|
| 56 |
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10 19 1 0
|
| 57 |
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13 19 2 0
|
| 58 |
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18 19 1 0
|
| 59 |
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1 20 1 0
|
| 60 |
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2 21 1 0
|
| 61 |
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2 22 1 0
|
| 62 |
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3 23 1 6
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| 63 |
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4 24 1 0
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| 64 |
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5 25 1 1
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| 65 |
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6 26 1 0
|
| 66 |
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7 27 1 1
|
| 67 |
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8 28 1 0
|
| 68 |
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9 29 1 6
|
| 69 |
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11 30 1 0
|
| 70 |
+
12 31 1 0
|
| 71 |
+
15 32 1 0
|
| 72 |
+
17 33 1 0
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| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.9900 1.9820 -2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.4666 1.6693 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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2.1195 0.2450 2.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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2.7706 0.1955 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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4.0036 0.6304 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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4.8888 1.2599 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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4.3973 0.4493 -0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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| 22 |
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2.2961 -0.6411 -1.3920 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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1.9384 -0.4366 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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0.2350 -0.4105 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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2.5058 0.6519 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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5.6201 1.4186 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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3.8465 -0.3121 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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1 2 1 0
|
| 39 |
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3 2 1 0
|
| 40 |
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3 4 1 0
|
| 41 |
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3 5 1 0
|
| 42 |
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5 6 1 0
|
| 43 |
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5 7 1 0
|
| 44 |
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7 8 1 0
|
| 45 |
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4 9 1 0
|
| 46 |
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7 9 1 0
|
| 47 |
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9 10 1 0
|
| 48 |
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10 11 2 0
|
| 49 |
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11 12 1 0
|
| 50 |
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12 13 1 0
|
| 51 |
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13 14 1 0
|
| 52 |
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14 15 1 0
|
| 53 |
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14 16 2 0
|
| 54 |
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16 17 1 0
|
| 55 |
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17 18 2 0
|
| 56 |
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10 19 1 0
|
| 57 |
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13 19 2 0
|
| 58 |
+
18 19 1 0
|
| 59 |
+
1 20 1 0
|
| 60 |
+
2 21 1 0
|
| 61 |
+
2 22 1 0
|
| 62 |
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3 23 1 6
|
| 63 |
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4 24 1 0
|
| 64 |
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5 25 1 1
|
| 65 |
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6 26 1 0
|
| 66 |
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7 27 1 1
|
| 67 |
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8 28 1 0
|
| 68 |
+
9 29 1 6
|
| 69 |
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11 30 1 0
|
| 70 |
+
12 31 1 0
|
| 71 |
+
15 32 1 0
|
| 72 |
+
17 33 1 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
6ZK5_IMH/6ZK5_input_conf_6.sdf
ADDED
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@@ -0,0 +1,74 @@
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| 1 |
+
6ZK5_IMH_A_402
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-2.7370 2.6713 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 6 |
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| 8 |
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| 10 |
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| 19 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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0.0103 -0.7267 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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0.3188 2.4258 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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2.5670 2.5591 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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5.6812 0.3275 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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3.9388 -3.0186 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
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| 39 |
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3 2 1 0
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| 40 |
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3 4 1 0
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| 41 |
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3 5 1 0
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| 42 |
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5 6 1 0
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| 43 |
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5 7 1 0
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| 44 |
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7 8 1 0
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| 45 |
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4 9 1 0
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| 46 |
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7 9 1 0
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| 47 |
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9 10 1 0
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| 48 |
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10 11 2 0
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| 49 |
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11 12 1 0
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| 50 |
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12 13 1 0
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| 51 |
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13 14 1 0
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| 52 |
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14 15 1 0
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| 53 |
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14 16 2 0
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| 54 |
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16 17 1 0
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| 55 |
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17 18 2 0
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| 56 |
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10 19 1 0
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| 57 |
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13 19 2 0
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| 58 |
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18 19 1 0
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| 59 |
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1 20 1 0
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| 60 |
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2 21 1 0
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| 61 |
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2 22 1 0
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| 62 |
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3 23 1 6
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| 63 |
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4 24 1 0
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| 64 |
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5 25 1 1
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| 65 |
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6 26 1 0
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| 66 |
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7 27 1 1
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| 67 |
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8 28 1 0
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| 68 |
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9 29 1 6
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| 69 |
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11 30 1 0
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| 70 |
+
12 31 1 0
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| 71 |
+
15 32 1 0
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| 72 |
+
17 33 1 0
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| 73 |
+
M END
|
| 74 |
+
$$$$
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6ZK5_IMH/6ZK5_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,74 @@
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|
| 1 |
+
6ZK5_IMH_A_402
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.7607 2.2131 -1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.6179 1.4179 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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-2.5749 0.3273 -0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 8 |
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-1.2148 0.8701 -0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 9 |
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-2.4103 -0.6231 0.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 10 |
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-3.4846 -1.5520 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 11 |
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-1.0795 -1.3176 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
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| 13 |
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| 14 |
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0.9486 0.2037 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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1.1123 1.2487 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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| 17 |
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3.1378 0.3171 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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| 19 |
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5.4504 0.5341 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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4.8432 -1.1224 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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| 22 |
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| 23 |
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2.2349 -0.3864 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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0.3945 1.9567 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 35 |
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2.8157 1.9931 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 36 |
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5.0617 1.2845 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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4.2365 -2.5904 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 38 |
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1 2 1 0
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| 39 |
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3 2 1 0
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| 40 |
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3 4 1 0
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| 41 |
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3 5 1 0
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| 42 |
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5 6 1 0
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| 43 |
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5 7 1 0
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| 44 |
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7 8 1 0
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| 45 |
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4 9 1 0
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| 46 |
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7 9 1 0
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| 47 |
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9 10 1 0
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| 48 |
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10 11 2 0
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| 49 |
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11 12 1 0
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| 50 |
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12 13 1 0
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| 51 |
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13 14 1 0
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| 52 |
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14 15 1 0
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| 53 |
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14 16 2 0
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| 54 |
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16 17 1 0
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| 55 |
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17 18 2 0
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| 56 |
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10 19 1 0
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| 57 |
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13 19 2 0
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| 58 |
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18 19 1 0
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| 59 |
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1 20 1 0
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| 60 |
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2 21 1 0
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| 61 |
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2 22 1 0
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| 62 |
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3 23 1 6
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| 63 |
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4 24 1 0
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| 64 |
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5 25 1 1
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| 65 |
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6 26 1 0
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| 66 |
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7 27 1 1
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| 67 |
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8 28 1 0
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| 68 |
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9 29 1 6
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| 69 |
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11 30 1 0
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| 70 |
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12 31 1 0
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| 71 |
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15 32 1 0
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| 72 |
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17 33 1 0
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| 73 |
+
M END
|
| 74 |
+
$$$$
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