Add batch 23
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 7VB8_STL/7VB8_STL_esmfold_fixed_aligned.pdb +0 -0
- 7VB8_STL/7VB8_STL_ligand.sdf +41 -0
- 7VB8_STL/7VB8_STL_protein_fixed.pdb +0 -0
- 7VB8_STL/7VB8_input_conf_0.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_1.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_2.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_3.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_4.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_5.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_6.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_7.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_8.sdf +65 -0
- 7VB8_STL/7VB8_input_conf_9.sdf +65 -0
- 7VBU_6I4/7VBU_6I4_esmfold_fixed_aligned.pdb +0 -0
- 7VBU_6I4/7VBU_6I4_ligand.sdf +43 -0
- 7VBU_6I4/7VBU_6I4_protein_fixed.pdb +0 -0
- 7VBU_6I4/7VBU_input_conf_0.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_1.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_2.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_3.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_4.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_5.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_6.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_7.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_8.sdf +71 -0
- 7VBU_6I4/7VBU_input_conf_9.sdf +71 -0
- 7VC5_9SF/7VC5_9SF_esmfold_fixed_aligned.pdb +0 -0
- 7VC5_9SF/7VC5_9SF_ligand.sdf +52 -0
- 7VC5_9SF/7VC5_9SF_protein_fixed.pdb +0 -0
- 7VC5_9SF/7VC5_input_conf_0.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_1.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_2.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_3.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_4.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_5.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_6.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_7.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_8.sdf +90 -0
- 7VC5_9SF/7VC5_input_conf_9.sdf +90 -0
- 7VKZ_NOJ/7VKZ_NOJ_esmfold_fixed_aligned.pdb +0 -0
- 7VKZ_NOJ/7VKZ_NOJ_ligand.sdf +28 -0
- 7VKZ_NOJ/7VKZ_NOJ_protein_fixed.pdb +0 -0
- 7VKZ_NOJ/7VKZ_input_conf_0.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_1.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_2.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_3.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_4.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_5.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_6.sdf +54 -0
- 7VKZ_NOJ/7VKZ_input_conf_7.sdf +54 -0
7VB8_STL/7VB8_STL_esmfold_fixed_aligned.pdb
ADDED
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The diff for this file is too large to render.
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7VB8_STL/7VB8_STL_ligand.sdf
ADDED
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| 1 |
+
7VB8_STL_B_401
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
17 18 0 0 0 0 0 0 0 0999 V2000
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7.7860 17.2040 -32.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8410 23.1610 -30.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 20 |
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6.6110 15.9190 -28.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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| 23 |
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2 3 1 0
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| 24 |
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3 4 2 0
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| 25 |
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4 5 1 0
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| 26 |
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1 6 1 0
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5 6 2 0
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| 29 |
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7 8 2 0
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10 11 1 0
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11 12 2 0
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12 13 1 0
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| 39 |
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1 17 1 0
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| 40 |
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M END
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| 41 |
+
$$$$
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7VB8_STL/7VB8_STL_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
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7VB8_STL/7VB8_input_conf_0.sdf
ADDED
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@@ -0,0 +1,65 @@
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| 1 |
+
7VB8_STL_B_401
|
| 2 |
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RDKit 3D
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| 3 |
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| 4 |
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29 30 0 0 0 0 0 0 0 0999 V2000
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| 63 |
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| 64 |
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M END
|
| 65 |
+
$$$$
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7VB8_STL/7VB8_input_conf_1.sdf
ADDED
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@@ -0,0 +1,65 @@
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| 1 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 47 |
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| 50 |
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| 51 |
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| 54 |
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| 61 |
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| 62 |
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| 63 |
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17 29 1 0
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| 64 |
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M END
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| 65 |
+
$$$$
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7VB8_STL/7VB8_input_conf_2.sdf
ADDED
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@@ -0,0 +1,65 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.0605 0.8389 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5632 -0.1882 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6721 -1.0035 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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-2.2969 -0.8051 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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-1.7899 0.2220 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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-2.6876 1.0559 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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-0.3484 0.4872 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.5781 -0.4803 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0177 -0.2169 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.6626 0.7807 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.0402 0.9854 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7751 0.1827 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.1571 -0.8202 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.7811 -1.0241 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.1197 0.3464 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1111 -2.0207 1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.9591 1.6262 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.6359 -0.3323 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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-1.6309 -1.4514 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.3079 1.8621 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.0639 1.5359 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.2901 -1.5290 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1004 1.3999 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.5154 1.7647 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.7430 -1.4439 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.3102 -1.8138 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.4110 1.0707 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.0823 -2.0365 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.4720 2.2839 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
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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 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8658 0.1014 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5561 -0.1772 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8482 -0.3068 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4616 -0.1641 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7636 0.1017 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4791 0.2460 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.3056 0.2765 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.5363 -0.2410 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.9962 -0.0852 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.8085 -1.1618 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.2001 -1.0414 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7827 0.1591 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.9965 1.2458 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.6036 1.1231 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.1437 0.2335 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.5547 -0.5763 2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.5901 0.2331 -1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.6358 -0.2883 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9175 -0.2671 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.9532 0.4809 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.0685 0.8309 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1636 -0.8451 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.3664 -2.1080 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.8253 -1.8817 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.4422 2.1909 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.9986 1.9856 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.4059 1.1229 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.9349 -0.6607 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.9836 0.4300 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8692 0.4742 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5714 -0.1381 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8628 -0.6680 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.4726 -0.5963 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7637 0.0054 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.4771 0.5557 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.2990 0.0899 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.5263 -0.0799 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.9909 0.0019 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7019 -0.5283 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.0980 -0.4591 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7846 0.1332 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.1000 0.6503 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.7055 0.5794 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.1448 0.2221 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.5009 -1.2731 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.5925 0.9971 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.6538 -0.1859 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9495 -1.0210 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.9454 1.0547 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.0928 0.2940 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1346 -0.2875 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.1771 -1.0122 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.6241 -0.8752 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.6485 1.1061 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.1834 0.9879 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.4823 -0.1764 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.4575 -1.2510 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.9795 1.4003 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.0860 0.4815 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5566 -0.0760 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6465 -0.6506 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.2811 -0.6675 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.8073 -0.0893 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7267 0.4742 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.3834 -0.1061 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.6140 0.1064 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0374 0.0923 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5077 0.6502 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.8732 0.6457 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7712 0.0906 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3275 -0.4530 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.9631 -0.4468 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.1105 0.0650 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1391 -1.2020 2.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.9351 1.0517 -1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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| 23 |
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| 24 |
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-2.3924 0.9190 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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-0.1751 -0.2962 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.4054 0.2999 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8170 1.1055 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.2107 1.0820 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.0398 -0.8792 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.6308 -0.8753 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.2703 0.4751 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.3998 -1.5734 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.8410 0.9860 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
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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 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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| 9 |
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| 11 |
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| 12 |
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| 13 |
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2.0245 -0.2026 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 14 |
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2.5181 0.6843 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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3.8943 0.8815 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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4.7790 0.1812 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
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4.3111 -0.7131 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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2.9362 -0.9094 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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6.1278 0.3414 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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-2.3474 1.4655 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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-0.0999 1.5212 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.3220 -1.4921 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
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1.8373 1.2223 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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4.2505 1.5748 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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5.0128 -1.2580 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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2.5853 -1.6137 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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6.3057 0.9903 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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|
| 33 |
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-4.5202 1.7042 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
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13 14 2 0
|
| 49 |
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12 15 1 0
|
| 50 |
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3 16 1 0
|
| 51 |
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1 17 1 0
|
| 52 |
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2 18 1 0
|
| 53 |
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4 19 1 0
|
| 54 |
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6 20 1 0
|
| 55 |
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7 21 1 0
|
| 56 |
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8 22 1 0
|
| 57 |
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10 23 1 0
|
| 58 |
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11 24 1 0
|
| 59 |
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13 25 1 0
|
| 60 |
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14 26 1 0
|
| 61 |
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15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
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|
| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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0.5386 0.4691 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 13 |
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1.9969 0.2898 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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2.7089 0.7840 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.1000 0.6583 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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4.7815 0.0464 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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4.0969 -0.4351 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 18 |
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2.7070 -0.3092 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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6.1368 -0.0973 -0.4552 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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| 23 |
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|
| 24 |
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| 25 |
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0.0548 -1.3863 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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0.1730 1.4103 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 27 |
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2.1835 1.2645 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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4.6263 1.0423 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 29 |
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4.6417 -0.9025 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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| 31 |
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6.4757 0.2808 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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|
| 33 |
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-3.9921 1.2415 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8702 0.4341 -0.7059 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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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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2.7072 -0.3176 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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4.0984 -0.4460 0.6883 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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|
| 18 |
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2.7105 0.7818 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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6.1377 -0.0633 -0.5213 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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|
| 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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1 2 2 0
|
| 35 |
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|
| 36 |
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3 4 2 0
|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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10 11 1 0
|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 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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14 26 1 0
|
| 61 |
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15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VB8_STL/7VB8_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VB8_STL_B_401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.0743 0.5167 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5645 -0.1741 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.6647 -0.6677 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.2904 -0.4861 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.7976 0.1974 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.7058 0.7103 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.3621 0.4450 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.5950 -0.4603 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0296 -0.2124 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.9458 -0.7472 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.3207 -0.5579 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7804 0.1591 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.8905 0.6831 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
2.5171 0.4934 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.1114 0.3678 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.1759 -1.3307 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.9123 1.0298 -1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-5.6275 -0.3307 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6024 -0.8611 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.3560 1.2555 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.1096 1.4277 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.3422 -1.4444 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.5946 -1.3099 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
5.0082 -0.9755 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.2625 1.2331 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.8369 0.8933 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
6.6071 -0.0504 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-3.4414 -1.6063 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-5.8267 0.8156 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1 2 2 0
|
| 35 |
+
2 3 1 0
|
| 36 |
+
3 4 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
1 6 1 0
|
| 39 |
+
5 6 2 0
|
| 40 |
+
5 7 1 0
|
| 41 |
+
7 8 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
9 14 1 0
|
| 48 |
+
13 14 2 0
|
| 49 |
+
12 15 1 0
|
| 50 |
+
3 16 1 0
|
| 51 |
+
1 17 1 0
|
| 52 |
+
2 18 1 0
|
| 53 |
+
4 19 1 0
|
| 54 |
+
6 20 1 0
|
| 55 |
+
7 21 1 0
|
| 56 |
+
8 22 1 0
|
| 57 |
+
10 23 1 0
|
| 58 |
+
11 24 1 0
|
| 59 |
+
13 25 1 0
|
| 60 |
+
14 26 1 0
|
| 61 |
+
15 27 1 0
|
| 62 |
+
16 28 1 0
|
| 63 |
+
17 29 1 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
7VBU_6I4/7VBU_6I4_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VBU_6I4/7VBU_6I4_ligand.sdf
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
17 20 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.6240 39.2720 62.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
35.7040 38.5450 63.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
35.0280 37.3340 64.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
34.8660 38.8230 61.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
34.1980 37.6000 61.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
34.2550 36.8450 62.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
34.7190 39.5380 60.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
35.4710 40.8160 60.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
33.9920 40.8590 60.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
32.9370 35.7520 61.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
33.4580 35.6750 62.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
33.1060 34.5490 63.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
32.2660 33.6050 62.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
31.8110 33.8080 61.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
30.9080 32.7910 61.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
32.1270 34.8820 60.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
33.3880 36.9020 60.9470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1 2 2 0
|
| 23 |
+
2 3 1 0
|
| 24 |
+
1 4 1 0
|
| 25 |
+
4 5 2 0
|
| 26 |
+
5 6 1 0
|
| 27 |
+
3 6 2 0
|
| 28 |
+
4 7 1 0
|
| 29 |
+
7 8 1 0
|
| 30 |
+
8 9 1 0
|
| 31 |
+
7 9 1 0
|
| 32 |
+
10 11 2 0
|
| 33 |
+
6 11 1 0
|
| 34 |
+
11 12 1 0
|
| 35 |
+
12 13 2 0
|
| 36 |
+
13 14 1 0
|
| 37 |
+
14 15 1 0
|
| 38 |
+
10 16 1 0
|
| 39 |
+
14 16 2 0
|
| 40 |
+
10 17 1 0
|
| 41 |
+
5 17 1 0
|
| 42 |
+
M END
|
| 43 |
+
$$$$
|
7VBU_6I4/7VBU_6I4_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VBU_6I4/7VBU_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4941 1.1546 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7098 0.9361 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3990 0.4698 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0131 0.9108 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6848 0.4543 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1290 0.2264 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8004 1.1432 0.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.2238 0.6455 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.1439 -0.0161 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.3210 -0.2679 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3960 -0.2329 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6104 -0.6259 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6416 -1.0201 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4364 -1.0108 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5548 -1.4375 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2801 -0.6378 1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0740 0.1479 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5095 1.5252 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.1197 1.1320 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.2070 0.3024 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6013 2.0931 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.6527 0.0835 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.9376 1.2695 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8506 -1.0187 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1281 0.1551 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.7451 -0.6245 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.5961 -1.3314 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.8414 -2.4719 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4234 -0.7862 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.2492 -1.3790 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2373 0.2111 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 6
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5704 0.8698 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6879 1.0178 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3314 0.7222 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1413 0.4320 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.7718 0.1294 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1395 0.2658 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0434 0.2354 0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.0485 1.3005 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8537 1.0676 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2620 -0.4881 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.4253 -0.1235 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7212 -0.2119 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7388 -0.6570 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4410 -0.9936 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5459 -1.4709 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2041 -0.9218 1.1888 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0551 -0.3340 0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6233 1.1003 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0576 1.3637 -3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.3507 0.8389 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3734 -0.7906 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.0798 2.2232 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.0164 0.9749 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.0867 1.8345 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0122 0.5879 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9272 0.0554 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7548 -0.7388 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.9960 -2.3823 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.1644 -1.6959 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.3160 -0.6990 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4360 -0.5309 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 1
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4941 1.1546 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7098 0.9361 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3990 0.4698 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0131 0.9108 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6848 0.4543 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1290 0.2264 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8004 1.1432 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1439 -0.0161 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.2238 0.6455 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.3210 -0.2679 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3960 -0.2329 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6104 -0.6259 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6416 -1.0201 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4364 -1.0108 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5548 -1.4375 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2801 -0.6378 1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0740 0.1479 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5095 1.5252 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.1197 1.1320 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.2070 0.3024 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6013 2.0931 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.1281 0.1551 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.8506 -1.0187 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6527 0.0835 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.9376 1.2695 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.7451 -0.6245 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.5961 -1.3314 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.2492 -1.3789 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.8413 -2.4719 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.4234 -0.7862 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2373 0.2110 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 1
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5769 0.8427 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6973 0.9828 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3393 0.6944 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1433 0.4202 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.7724 0.1244 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1361 0.2533 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0422 0.2325 0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8532 1.0787 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.0507 1.2974 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2656 -0.4765 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.4245 -0.1254 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7197 -0.2142 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7409 -0.6462 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4473 -0.9699 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5560 -1.4330 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2113 -0.8972 1.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0515 -0.3244 0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6311 1.0673 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0706 1.3169 -3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.3405 0.8050 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3675 -0.7931 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.0077 0.6087 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.0893 1.8488 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.0871 2.2140 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.0166 0.9718 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9223 0.0428 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7564 -0.7278 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.0090 -2.3468 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.1776 -1.6489 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.3232 -0.6570 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4296 -0.5131 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 6
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5283 1.0290 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6385 0.9702 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3179 0.5853 -2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1616 0.7118 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8119 0.3250 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1082 0.2567 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.1778 0.7965 0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8403 1.2649 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.2212 -0.1716 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1902 -0.3437 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3670 -0.1651 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6470 -0.4188 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6363 -0.8297 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3265 -0.9719 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.4001 -1.4145 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.1038 -0.7360 1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1073 -0.0485 0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5543 1.3346 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9758 1.2255 -4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.3759 0.5395 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.1657 1.1149 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.5622 1.9023 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.8186 1.5185 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.1987 -0.4980 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.4727 -0.9481 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.8623 -0.3009 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.6394 -1.0359 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.2276 -0.6982 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.0119 -1.4808 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.7759 -2.4018 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4754 -0.1056 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 6
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5037 1.1191 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6081 1.0818 -3.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.2943 0.6718 -2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1499 0.7546 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.8068 0.3436 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1189 0.2960 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.1719 0.8181 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.2360 -0.1855 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8368 1.2372 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1805 -0.3793 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3684 -0.1601 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6480 -0.4152 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6258 -0.8682 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.3055 -1.0490 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.3668 -1.5368 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.0828 -0.8131 1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1147 -0.0754 0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5241 1.4453 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.9354 1.3735 -4.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.4041 0.6429 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.1531 1.1610 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.4989 -0.9745 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.2202 -0.5088 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.8133 1.4684 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5530 1.8685 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.8717 -0.2668 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.6282 -1.0769 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.7306 -2.5196 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.9712 -1.6300 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.2041 -0.8324 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4894 -0.1571 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 1
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4941 1.1546 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7098 0.9361 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3990 0.4698 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0131 0.9108 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6848 0.4543 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1290 0.2264 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8004 1.1432 0.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.2238 0.6455 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.1439 -0.0161 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.3210 -0.2679 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3960 -0.2329 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6104 -0.6259 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6416 -1.0201 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4364 -1.0108 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5548 -1.4375 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2801 -0.6378 1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0740 0.1479 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5095 1.5252 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.1197 1.1320 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.2070 0.3024 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6013 2.0931 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.6527 0.0835 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.9376 1.2695 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8506 -1.0187 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1281 0.1551 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.7451 -0.6245 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.5961 -1.3314 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.8414 -2.4719 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4234 -0.7862 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.2492 -1.3790 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2373 0.2111 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 6
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5704 0.8698 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6879 1.0178 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3314 0.7222 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1413 0.4320 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.7718 0.1294 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1395 0.2658 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0434 0.2354 0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.0485 1.3004 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.8537 1.0676 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2620 -0.4880 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.4253 -0.1235 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7212 -0.2119 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7388 -0.6570 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4410 -0.9936 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5459 -1.4709 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2041 -0.9218 1.1888 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0551 -0.3340 0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6233 1.1003 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0576 1.3637 -3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.3507 0.8389 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3733 -0.7906 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.0798 2.2232 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.0165 0.9748 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.0122 0.5879 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-2.0867 1.8345 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9272 0.0554 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7548 -0.7388 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.9961 -2.3822 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.3160 -0.6990 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.1644 -1.6959 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4360 -0.5309 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 1
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.5769 0.8427 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6973 0.9828 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3393 0.6944 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.1433 0.4202 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.7724 0.1244 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1361 0.2533 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.0422 0.2325 0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.8532 1.0787 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.0507 1.2974 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2656 -0.4765 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.4245 -0.1254 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7197 -0.2142 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.7409 -0.6462 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4473 -0.9699 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5560 -1.4330 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2113 -0.8972 1.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.0515 -0.3244 0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.6311 1.0673 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.0706 1.3169 -3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.3405 0.8050 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3675 -0.7931 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.0077 0.6087 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.0893 1.8488 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.0871 2.2140 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.0166 0.9718 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.9223 0.0428 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.7564 -0.7278 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.0090 -2.3468 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
4.1776 -1.6489 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.3232 -0.6570 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.4296 -0.5131 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 6
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VBU_6I4/7VBU_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VBU_6I4_A_507
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4941 1.1546 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7098 0.9361 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.3990 0.4698 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.0131 0.9108 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.6848 0.4543 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1290 0.2264 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8004 1.1432 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.1439 -0.0161 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.2238 0.6455 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.3210 -0.2679 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.3960 -0.2329 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6104 -0.6259 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.6416 -1.0201 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.4364 -1.0108 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.5548 -1.4375 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2801 -0.6378 1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
0.0740 0.1479 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5095 1.5252 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.1197 1.1320 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.2070 0.3024 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.6013 2.0931 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.8506 -1.0187 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.1281 0.1550 2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6527 0.0835 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.9376 1.2695 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.7451 -0.6245 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.5961 -1.3314 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.2492 -1.3789 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.4234 -0.7862 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.8414 -2.4719 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.2373 0.2111 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1 2 2 0
|
| 37 |
+
2 3 1 0
|
| 38 |
+
1 4 1 0
|
| 39 |
+
4 5 2 0
|
| 40 |
+
5 6 1 0
|
| 41 |
+
3 6 2 0
|
| 42 |
+
4 7 1 0
|
| 43 |
+
7 8 1 0
|
| 44 |
+
8 9 1 0
|
| 45 |
+
7 9 1 0
|
| 46 |
+
10 11 2 0
|
| 47 |
+
6 11 1 0
|
| 48 |
+
11 12 1 0
|
| 49 |
+
12 13 2 0
|
| 50 |
+
13 14 1 0
|
| 51 |
+
14 15 1 0
|
| 52 |
+
10 16 1 0
|
| 53 |
+
14 16 2 0
|
| 54 |
+
10 17 1 0
|
| 55 |
+
5 17 1 0
|
| 56 |
+
1 18 1 0
|
| 57 |
+
2 19 1 0
|
| 58 |
+
3 20 1 0
|
| 59 |
+
7 21 1 1
|
| 60 |
+
8 22 1 0
|
| 61 |
+
8 23 1 0
|
| 62 |
+
9 24 1 0
|
| 63 |
+
9 25 1 0
|
| 64 |
+
12 26 1 0
|
| 65 |
+
13 27 1 0
|
| 66 |
+
15 28 1 0
|
| 67 |
+
15 29 1 0
|
| 68 |
+
15 30 1 0
|
| 69 |
+
17 31 1 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
7VC5_9SF/7VC5_9SF_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VC5_9SF/7VC5_9SF_ligand.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.8510 -14.8200 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.4940 -13.8820 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
14.5910 -16.6060 -3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
13.9180 -17.6490 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
13.8770 -17.7420 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
14.5070 -16.7940 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
15.2370 -15.6510 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
17.3550 -12.5710 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
16.3780 -9.0960 -4.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.4520 -11.4460 -3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.1030 -10.4430 -4.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
16.2020 -8.3660 -2.9690 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
15.9900 -14.5650 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
15.6660 -6.9640 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
14.3230 -7.0410 -3.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
14.4430 -7.9060 -5.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
15.1970 -15.7400 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
15.0450 -9.2200 -4.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16.5990 -13.7000 -2.2390 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
16.1020 -14.4090 -4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
15.2820 -11.3760 -2.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
17.4430 -8.3280 -2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1 2 2 0
|
| 28 |
+
3 4 2 0
|
| 29 |
+
4 5 1 0
|
| 30 |
+
5 6 2 0
|
| 31 |
+
3 7 1 0
|
| 32 |
+
8 10 1 0
|
| 33 |
+
9 11 1 1
|
| 34 |
+
10 11 1 0
|
| 35 |
+
9 12 1 0
|
| 36 |
+
7 13 1 0
|
| 37 |
+
12 14 1 0
|
| 38 |
+
14 15 1 0
|
| 39 |
+
15 16 1 0
|
| 40 |
+
1 17 1 0
|
| 41 |
+
7 17 2 0
|
| 42 |
+
6 17 1 0
|
| 43 |
+
16 18 1 0
|
| 44 |
+
9 18 1 0
|
| 45 |
+
8 19 1 0
|
| 46 |
+
2 19 1 0
|
| 47 |
+
13 19 1 0
|
| 48 |
+
13 20 2 0
|
| 49 |
+
10 21 2 0
|
| 50 |
+
12 22 1 6
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
7VC5_9SF/7VC5_9SF_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VC5_9SF/7VC5_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.6987 0.6001 2.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.6709 1.3801 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.3710 -0.8967 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4830 -1.7375 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.3240 -1.7933 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.0529 -1.0095 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.1118 -0.1151 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6826 2.4454 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3144 0.3202 0.4373 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5341 1.6655 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7785 1.7237 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.8380 0.4045 0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.9488 0.7886 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.3375 -0.8887 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.5419 -1.2438 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2554 -0.4314 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.9431 -0.1626 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.5409 -0.3349 -0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.8119 1.5381 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.1512 0.8450 -1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5093 1.0322 2.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
4.5721 0.6550 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.4317 1.9897 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7116 -0.8532 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.6931 -2.3508 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.1906 -2.4501 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.7073 -1.0599 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.8841 3.2389 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.4925 2.9092 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.1892 -0.3098 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.5820 2.2840 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.5118 2.3087 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.0445 1.2410 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.2596 -1.7087 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.4067 -0.8131 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
3.3070 -2.3153 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.1658 -1.0833 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.4742 0.5710 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.6125 -0.9179 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
0.6262 0.1062 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.4213 -0.0974 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 6
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3488 -0.3276 2.3322 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1265 -0.5113 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.8941 0.4607 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.2211 0.6515 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.5838 0.5145 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.6198 0.1873 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.9381 0.1320 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.2758 -0.6619 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7919 0.0370 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4657 0.6698 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5516 0.8664 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5172 0.5900 0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.5259 -0.0810 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.7416 1.4255 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.7060 0.6542 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.0141 -0.4311 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2871 -0.0074 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.6560 -0.0308 -1.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6785 -0.4382 0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.1518 0.0640 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.2437 1.5357 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.9358 -0.5144 1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.3519 -0.7547 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.6068 0.5676 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.9713 0.9078 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-7.6174 0.6646 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.9054 0.0850 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.1809 -1.3168 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.1826 -1.1291 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4727 -0.9922 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.7907 1.9348 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.1329 0.5772 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.8418 1.1906 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.4108 2.3350 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.2804 1.7468 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
6.2087 1.3693 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
6.4912 0.1867 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.5950 -0.6168 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.9937 -1.3830 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.6988 0.8824 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.3813 -0.1478 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 1
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.8598 -0.8519 2.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.9785 0.0536 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.1819 0.4533 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.1395 -0.5178 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.3332 -1.5855 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.5693 -1.6831 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4238 0.3457 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6991 2.1035 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3766 0.4206 0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.7116 1.8143 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.9007 0.7773 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.5441 -0.4662 -1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.4006 1.3521 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.0248 -0.7559 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.8787 -0.7034 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.0764 -1.0922 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.6068 -0.7177 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9159 -0.2342 1.2828 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7117 1.1412 1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.1870 2.2988 -0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.6585 2.4726 1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.9760 0.1599 -2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.3669 -0.0125 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.0274 1.2868 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.7338 -0.4427 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.0793 -2.3446 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.7231 -2.5169 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.9790 3.1008 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.6514 2.1236 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.9295 1.3548 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.3524 -0.1334 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.4590 1.1970 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.0063 -1.4112 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.4341 -0.0602 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.1033 -1.7507 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.2755 0.3118 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.7465 -1.3633 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.7268 -2.1264 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.7233 -1.0745 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.1718 0.5136 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.1098 -0.4392 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 6
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 1
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.7496 1.2505 -1.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.8638 1.8415 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.2667 -1.0069 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.2376 -1.6430 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.3759 -1.3161 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.5434 -0.3530 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.4400 -0.0437 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6275 2.3348 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3221 -0.2123 0.7696 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.7540 1.6852 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.8786 0.1987 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7625 0.3129 -0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3985 0.6465 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.2415 0.0045 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.6860 -1.2935 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.5157 -2.2473 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.5670 0.2923 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.4648 -1.6801 0.8729 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6532 1.5949 0.7055 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-2.2087 0.3556 2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.7411 2.3549 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.5377 1.7084 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2007 2.6030 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.1562 -1.2594 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.8860 -2.3921 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.1325 -1.8099 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-4.6544 -0.1012 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.9265 2.4579 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.5271 3.3270 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.9863 0.2264 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.5298 -0.3327 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.2297 -0.0696 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.1628 -0.1870 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
4.4067 -0.0619 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
4.8785 0.8304 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.1490 -1.0591 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.4614 -1.7772 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.0864 -2.5237 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.8754 -3.1728 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.5839 -2.1560 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.8925 2.1637 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 6
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.4857 -0.9975 -1.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.2045 -0.9626 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.5334 0.7595 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.9195 0.7262 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.4846 0.1227 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.6640 -0.4472 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7220 0.1846 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.1032 -0.4460 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7434 0.5916 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4490 0.8296 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.6012 1.5290 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.9405 1.4227 0.9953 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.2525 0.1954 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.2513 0.6239 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.9794 -0.8754 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
4.1708 -1.2553 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2741 -0.4217 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.1398 -0.2855 -0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.5556 -0.4279 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.7090 0.7318 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.0337 1.3036 -1.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.6385 1.8835 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.5429 -1.3895 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.0887 1.2303 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-6.5584 1.1715 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-7.5651 0.0968 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.1073 -0.9129 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.2932 -1.3025 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.2046 -0.5216 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.3584 -0.0369 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.9795 2.2952 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.1913 2.0485 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.0994 2.3168 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.8460 0.8721 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.8526 0.8889 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.4331 -1.1728 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.9254 -1.4288 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
4.8520 -1.3914 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.6952 -2.2282 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.5055 0.2880 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.6439 1.1186 2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 6
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.6619 2.0857 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.5570 2.1276 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.8488 -1.5827 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.0389 -1.6413 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.7634 -0.4733 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.2948 0.7552 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.3919 -0.3473 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.5482 1.1900 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.8712 0.4074 0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5989 1.2349 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7926 0.3512 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.3384 -0.1335 -0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.1353 -0.2418 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.2732 -1.1635 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7407 -0.7557 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.1283 -0.2307 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.1034 0.8310 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.0563 -0.3289 1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.7935 1.0317 1.6211 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.4384 -1.2338 1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5511 1.9432 0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1968 0.9594 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.1625 3.0900 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.2812 -2.4912 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.3990 -2.5945 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.6922 -0.5161 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-5.8594 1.6642 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-0.5472 2.1168 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.4133 0.3460 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.1587 1.4597 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1.4378 -0.6804 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.2038 0.6960 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
1.3485 -0.5960 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.0151 -1.3219 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
3.1409 -2.1253 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.3624 -1.6231 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.9652 0.0190 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.4559 0.8138 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.9978 -0.7826 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
3.8210 -1.3150 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.5670 1.5833 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 6
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 1
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8512 1.8708 0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.6645 2.1076 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.5666 -1.7995 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.8413 -2.0709 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.7732 -1.0399 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.4306 0.2633 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.2349 -0.4913 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.3844 1.5490 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3527 0.3081 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.5219 2.0012 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.0001 1.7171 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.7660 -0.0803 0.8136 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.8988 -0.1680 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.2424 -1.3554 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.1851 -1.2321 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.4349 0.0114 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.1574 0.5497 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.1865 0.1858 -1.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6856 1.1598 1.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.0561 -1.0499 1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.0943 2.6201 -0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.7331 -0.2717 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.3723 3.1331 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.8362 -2.5996 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-5.1073 -3.0838 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-6.7677 -1.2472 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-6.1579 1.0652 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.0767 0.7088 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-0.4918 2.3870 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.6361 -0.3908 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.5574 2.4819 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.2630 1.8531 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.4778 0.7306 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
3.6211 -2.2005 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.2596 -1.6082 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
5.2040 -1.2087 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
3.7124 -2.1335 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.2201 -0.0936 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.0624 0.9047 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1.6428 0.9615 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
4.5768 -0.6808 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1 2 2 0
|
| 47 |
+
3 4 2 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
3 7 1 0
|
| 51 |
+
8 10 1 0
|
| 52 |
+
9 11 1 0
|
| 53 |
+
10 11 1 0
|
| 54 |
+
9 12 1 0
|
| 55 |
+
7 13 1 0
|
| 56 |
+
12 14 1 0
|
| 57 |
+
14 15 1 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
1 17 1 0
|
| 60 |
+
7 17 2 0
|
| 61 |
+
6 17 1 0
|
| 62 |
+
16 18 1 0
|
| 63 |
+
9 18 1 0
|
| 64 |
+
8 19 1 0
|
| 65 |
+
2 19 1 0
|
| 66 |
+
13 19 1 0
|
| 67 |
+
13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 1
|
| 81 |
+
14 34 1 0
|
| 82 |
+
14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.4492 -0.3774 2.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.1780 -0.3890 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.6669 0.2255 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-6.0425 0.2274 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-6.5437 0.0314 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-5.6681 -0.1679 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-3.7968 0.0229 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.1324 -0.2928 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.9122 0.5611 0.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4622 1.0988 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.7955 1.3824 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.3085 1.2119 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3305 0.0048 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
4.7997 1.1241 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
4.7355 -0.3173 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.3715 -0.9593 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-4.2878 -0.1760 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9304 -0.8463 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.5821 -0.2395 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.8412 0.1914 -1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-0.0727 1.9516 1.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
5.2485 0.5172 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.4820 -0.5331 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2742 0.3827 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
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| 43 |
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| 44 |
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| 45 |
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5.0248 0.7212 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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1 2 2 0
|
| 47 |
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3 4 2 0
|
| 48 |
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4 5 1 0
|
| 49 |
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5 6 2 0
|
| 50 |
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3 7 1 0
|
| 51 |
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8 10 1 0
|
| 52 |
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9 11 1 0
|
| 53 |
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10 11 1 0
|
| 54 |
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9 12 1 0
|
| 55 |
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7 13 1 0
|
| 56 |
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12 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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15 16 1 0
|
| 59 |
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1 17 1 0
|
| 60 |
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7 17 2 0
|
| 61 |
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6 17 1 0
|
| 62 |
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16 18 1 0
|
| 63 |
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9 18 1 0
|
| 64 |
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8 19 1 0
|
| 65 |
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2 19 1 0
|
| 66 |
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13 19 1 0
|
| 67 |
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13 20 2 0
|
| 68 |
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10 21 2 0
|
| 69 |
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12 22 1 0
|
| 70 |
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2 23 1 0
|
| 71 |
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3 24 1 0
|
| 72 |
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4 25 1 0
|
| 73 |
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5 26 1 0
|
| 74 |
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6 27 1 0
|
| 75 |
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8 28 1 0
|
| 76 |
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8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
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11 31 1 0
|
| 79 |
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11 32 1 0
|
| 80 |
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12 33 1 1
|
| 81 |
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14 34 1 0
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| 82 |
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|
| 83 |
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15 36 1 0
|
| 84 |
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15 37 1 0
|
| 85 |
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|
| 86 |
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16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,90 @@
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VC5_9SF_A_902
|
| 2 |
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RDKit 3D
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| 3 |
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| 4 |
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| 14 |
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0.6449 0.9040 1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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2.1505 1.0373 1.6329 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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| 19 |
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| 35 |
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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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4 5 1 0
|
| 49 |
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5 6 2 0
|
| 50 |
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3 7 1 0
|
| 51 |
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8 10 1 0
|
| 52 |
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9 11 1 0
|
| 53 |
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10 11 1 0
|
| 54 |
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|
| 55 |
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7 13 1 0
|
| 56 |
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12 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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15 16 1 0
|
| 59 |
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1 17 1 0
|
| 60 |
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7 17 2 0
|
| 61 |
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|
| 62 |
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|
| 63 |
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9 18 1 0
|
| 64 |
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|
| 65 |
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|
| 66 |
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13 19 1 0
|
| 67 |
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13 20 2 0
|
| 68 |
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|
| 69 |
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|
| 70 |
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2 23 1 0
|
| 71 |
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3 24 1 0
|
| 72 |
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|
| 73 |
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5 26 1 0
|
| 74 |
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|
| 75 |
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8 28 1 0
|
| 76 |
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8 29 1 0
|
| 77 |
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|
| 78 |
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11 31 1 0
|
| 79 |
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11 32 1 0
|
| 80 |
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12 33 1 1
|
| 81 |
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14 34 1 0
|
| 82 |
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| 83 |
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|
| 84 |
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15 37 1 0
|
| 85 |
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16 38 1 0
|
| 86 |
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16 39 1 0
|
| 87 |
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18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VC5_9SF/7VC5_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
7VC5_9SF_A_902
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
41 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.4524 -1.3162 1.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
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| 8 |
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| 9 |
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|
| 10 |
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| 11 |
+
-3.7316 0.3891 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.1912 0.2947 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.5316 1.1782 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.6083 -0.5276 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
1.5962 0.1888 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.6912 1.6140 -0.7828 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.3001 0.7165 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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4.7405 0.5172 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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4.7375 -0.5425 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
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4.3091 0.0247 1.4531 C 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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2.9900 0.6661 1.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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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| 32 |
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| 33 |
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| 37 |
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| 40 |
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| 43 |
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| 44 |
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|
| 45 |
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4.6256 2.5425 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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1 2 2 0
|
| 47 |
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3 4 2 0
|
| 48 |
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4 5 1 0
|
| 49 |
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5 6 2 0
|
| 50 |
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3 7 1 0
|
| 51 |
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|
| 52 |
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|
| 53 |
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10 11 1 0
|
| 54 |
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|
| 55 |
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|
| 56 |
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12 14 1 0
|
| 57 |
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14 15 1 0
|
| 58 |
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15 16 1 0
|
| 59 |
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1 17 1 0
|
| 60 |
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7 17 2 0
|
| 61 |
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6 17 1 0
|
| 62 |
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16 18 1 0
|
| 63 |
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9 18 1 0
|
| 64 |
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8 19 1 0
|
| 65 |
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2 19 1 0
|
| 66 |
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13 19 1 0
|
| 67 |
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13 20 2 0
|
| 68 |
+
10 21 2 0
|
| 69 |
+
12 22 1 0
|
| 70 |
+
2 23 1 0
|
| 71 |
+
3 24 1 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
5 26 1 0
|
| 74 |
+
6 27 1 0
|
| 75 |
+
8 28 1 0
|
| 76 |
+
8 29 1 0
|
| 77 |
+
9 30 1 1
|
| 78 |
+
11 31 1 0
|
| 79 |
+
11 32 1 0
|
| 80 |
+
12 33 1 6
|
| 81 |
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14 34 1 0
|
| 82 |
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14 35 1 0
|
| 83 |
+
15 36 1 0
|
| 84 |
+
15 37 1 0
|
| 85 |
+
16 38 1 0
|
| 86 |
+
16 39 1 0
|
| 87 |
+
18 40 1 0
|
| 88 |
+
22 41 1 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
7VKZ_NOJ/7VKZ_NOJ_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VKZ_NOJ/7VKZ_NOJ_ligand.sdf
ADDED
|
@@ -0,0 +1,28 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
11 11 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.0430 2.8460 34.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
13.2630 1.9970 35.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
12.0700 1.5400 35.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
12.9620 2.7860 36.9630 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
12.3400 1.9270 37.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
14.2550 3.2880 37.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
13.9730 4.0670 38.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
15.1010 4.0850 36.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
15.2720 3.3690 35.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
16.5170 4.3620 37.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
17.1810 3.1440 37.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1 2 1 0
|
| 17 |
+
2 3 1 6
|
| 18 |
+
2 4 1 0
|
| 19 |
+
4 5 1 1
|
| 20 |
+
4 6 1 0
|
| 21 |
+
6 7 1 1
|
| 22 |
+
6 8 1 0
|
| 23 |
+
1 9 1 0
|
| 24 |
+
8 9 1 0
|
| 25 |
+
8 10 1 1
|
| 26 |
+
10 11 1 0
|
| 27 |
+
M END
|
| 28 |
+
$$$$
|
7VKZ_NOJ/7VKZ_NOJ_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
7VKZ_NOJ/7VKZ_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.4572 -1.6127 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6574 -0.6598 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.3852 -0.9960 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.2269 0.8128 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.2234 1.6403 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1369 1.0349 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4616 2.4297 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2003 0.1622 -0.2264 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.7257 -1.1717 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4340 -0.0218 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.3821 -0.8639 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.7292 -2.6171 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.1857 -1.7013 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.3444 -0.8168 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1676 -0.4122 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1875 1.1399 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.7749 2.4816 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.0689 0.7966 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.6405 2.6524 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.5537 0.6807 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.4364 -1.1046 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.1677 -0.4933 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.9168 0.9376 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.8377 -1.5745 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6892 -1.5867 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6733 -0.4243 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.2247 -0.0241 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.9819 0.7634 0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.7254 0.4573 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.3103 1.1416 -0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.0639 1.6849 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2377 -0.0797 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.5243 -1.1861 -1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.9808 -0.5420 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.6959 0.5497 1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.1849 -2.3667 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.4105 -2.0456 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.5044 -0.7865 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.6010 0.6280 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6680 1.6195 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.3434 1.2553 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8392 1.9315 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.7546 2.0340 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.0136 0.2504 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.2075 -0.8410 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.3109 -0.9489 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.7072 -1.3209 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.2059 0.1795 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5587 -1.5263 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.5470 -0.7376 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8793 -0.8367 -0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1468 0.7378 -0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.0221 1.4791 0.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.3004 0.9062 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.6472 2.2950 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2513 0.0334 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8154 -1.3824 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7032 0.1414 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.8272 -0.3558 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6422 -1.2159 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.8365 -2.5866 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.5739 -1.1332 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1387 -1.7734 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.2763 1.1850 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.9216 1.1860 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.3763 0.6550 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.0823 2.7692 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.2627 0.4256 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.4548 -1.9209 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.3788 -0.4358 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.0389 1.1838 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.7463 -0.2017 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.7353 -1.6877 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7083 -0.6484 -0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.9191 -0.6428 -0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.0822 0.7461 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.9638 1.6821 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2923 0.7570 0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.8655 2.0681 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2063 -0.3417 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.5689 -1.6673 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5724 -0.3594 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.2939 0.8481 0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.6062 -1.5350 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.1775 -2.6853 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.9811 -0.9060 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.4227 0.1270 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.9990 1.0892 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.4163 2.4626 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.1687 0.6056 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.0211 2.2152 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.4031 -0.0890 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.1759 -2.3673 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.1919 -1.1796 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.4577 -0.4967 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.7521 1.5730 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.4919 -1.5666 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6101 -0.6842 -0.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8123 -0.8640 -0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1971 0.7900 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.2214 1.5834 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.1395 0.9937 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.5345 2.3626 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2061 0.0576 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8002 -1.3722 -0.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5558 0.2060 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4873 -0.7522 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.7831 -2.6204 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.3786 -1.3833 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.8353 -0.9803 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.4325 -0.1886 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.1386 1.1321 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.1189 2.4858 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.0232 0.7923 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.0267 2.8726 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.3839 0.3285 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.7149 -1.6765 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.9816 1.2032 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.4475 0.0291 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.9398 -1.5090 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.8385 -1.6428 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.7385 -0.3866 -0.4458 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.7538 0.1282 -1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.2314 0.7156 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.2897 0.2606 1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.2120 1.1135 0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.1498 2.1289 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.0245 -0.0919 -0.4605 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.5495 -1.3868 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5230 0.0867 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.7837 -0.1713 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.8074 -2.1544 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.2765 -2.3472 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.7659 -0.6627 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.1212 -0.5737 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.8883 1.5899 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.0243 1.0129 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.7146 1.5520 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.4457 1.7788 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
0.9463 -0.1107 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5103 -1.2775 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.8585 1.1029 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3.1291 -0.6100 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.6122 -1.1249 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.6160 -1.0569 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.3510 -0.6754 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.7659 -0.8215 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.0182 0.7720 0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.2729 0.9423 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.4343 1.1703 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.4205 1.9824 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.3691 -0.0473 -0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.8388 -1.0634 -1.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.8119 -0.6902 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.5400 0.2419 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.8982 -0.3709 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.9482 -2.0454 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-1.0738 -1.3698 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1554 -0.8322 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.7070 1.4549 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.2211 1.1425 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.8491 1.8050 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.0849 2.8580 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.2784 0.3457 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.1770 -1.9934 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.4734 -1.5425 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.9592 -1.0449 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.7870 -0.2131 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 6
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|
7VKZ_NOJ/7VKZ_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
7VKZ_NOJ_A_801
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.4281 -1.5038 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.6133 -0.5293 -0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.1289 -0.2568 -1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1953 0.7776 0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.0346 0.5599 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.0881 1.3542 -0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.2206 1.8663 -1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2197 0.3120 -0.2487 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.7588 -0.9096 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.9289 -0.0064 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.0159 -0.9099 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-0.7331 -2.3597 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.1631 -1.8964 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.4098 -1.0230 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.9252 0.2918 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.0070 1.5054 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.0220 1.4348 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
0.4441 2.2003 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.4161 1.0702 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.9799 0.7378 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.5142 -1.5995 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
1.2653 -0.4737 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
2.3363 0.9056 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.6087 -0.4961 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1 2 1 0
|
| 30 |
+
2 3 1 0
|
| 31 |
+
2 4 1 0
|
| 32 |
+
4 5 1 0
|
| 33 |
+
4 6 1 0
|
| 34 |
+
6 7 1 0
|
| 35 |
+
6 8 1 0
|
| 36 |
+
1 9 1 0
|
| 37 |
+
8 9 1 0
|
| 38 |
+
8 10 1 0
|
| 39 |
+
10 11 1 0
|
| 40 |
+
1 12 1 0
|
| 41 |
+
1 13 1 0
|
| 42 |
+
2 14 1 1
|
| 43 |
+
3 15 1 0
|
| 44 |
+
4 16 1 1
|
| 45 |
+
5 17 1 0
|
| 46 |
+
6 18 1 1
|
| 47 |
+
7 19 1 0
|
| 48 |
+
8 20 1 6
|
| 49 |
+
9 21 1 0
|
| 50 |
+
10 22 1 0
|
| 51 |
+
10 23 1 0
|
| 52 |
+
11 24 1 0
|
| 53 |
+
M END
|
| 54 |
+
$$$$
|