Add batch 30
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 8F8E_XJI/8F8E_XJI_esmfold_fixed_aligned.pdb +0 -0
- 8F8E_XJI/8F8E_XJI_ligand.sdf +66 -0
- 8F8E_XJI/8F8E_XJI_protein_fixed.pdb +0 -0
- 8F8E_XJI/8F8E_input_conf_0.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_1.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_2.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_3.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_4.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_5.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_6.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_7.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_8.sdf +94 -0
- 8F8E_XJI/8F8E_input_conf_9.sdf +94 -0
- 8FAV_4Y5/8FAV_4Y5_esmfold_fixed_aligned.pdb +0 -0
- 8FAV_4Y5/8FAV_4Y5_ligand.sdf +75 -0
- 8FAV_4Y5/8FAV_4Y5_protein_fixed.pdb +0 -0
- 8FAV_4Y5/8FAV_input_conf_0.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_1.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_2.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_3.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_4.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_5.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_6.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_7.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_8.sdf +95 -0
- 8FAV_4Y5/8FAV_input_conf_9.sdf +95 -0
- 8FLV_ZB9/8FLV_ZB9_esmfold_fixed_aligned.pdb +0 -0
- 8FLV_ZB9/8FLV_ZB9_ligand.sdf +67 -0
- 8FLV_ZB9/8FLV_ZB9_protein_fixed.pdb +0 -0
- 8FLV_ZB9/8FLV_input_conf_0.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_1.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_2.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_3.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_4.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_5.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_6.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_7.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_8.sdf +111 -0
- 8FLV_ZB9/8FLV_input_conf_9.sdf +111 -0
- 8FO5_Y4U/8FO5_Y4U_esmfold_fixed_aligned.pdb +0 -0
- 8FO5_Y4U/8FO5_Y4U_ligand.sdf +41 -0
- 8FO5_Y4U/8FO5_Y4U_protein_fixed.pdb +0 -0
- 8FO5_Y4U/8FO5_input_conf_0.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_1.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_2.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_3.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_4.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_5.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_6.sdf +63 -0
- 8FO5_Y4U/8FO5_input_conf_7.sdf +63 -0
8F8E_XJI/8F8E_XJI_esmfold_fixed_aligned.pdb
ADDED
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The diff for this file is too large to render.
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8F8E_XJI/8F8E_XJI_ligand.sdf
ADDED
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| 1 |
+
8F8E_XJI_A_1401
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
29 31 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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-23.8170 -17.1970 2.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 37 |
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| 38 |
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| 39 |
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5 11 2 0
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| 40 |
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| 41 |
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1 12 2 0
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| 43 |
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| 65 |
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M END
|
| 66 |
+
$$$$
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8F8E_XJI/8F8E_XJI_protein_fixed.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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8F8E_XJI/8F8E_input_conf_0.sdf
ADDED
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| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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3.5177 2.8258 -0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 66 |
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| 92 |
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27 43 1 0
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| 93 |
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M END
|
| 94 |
+
$$$$
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8F8E_XJI/8F8E_input_conf_1.sdf
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.3023 -2.4736 -0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.2326 2.1846 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.5057 1.2593 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.9307 -0.5400 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.6966 0.1278 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.0145 -2.2376 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.3312 -1.3070 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.3678 0.8572 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.1693 1.9861 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.9021 -1.3983 -1.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.6058 -0.0727 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7550 -1.2454 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.0592 -2.6621 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.6654 -1.2551 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.1798 0.1748 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.0125 0.4091 -0.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.4331 0.4973 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.0676 -0.5632 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.4339 -0.4413 3.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.1520 0.7306 4.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.5191 0.8212 5.3381 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.5043 1.7854 3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.1395 3.2347 4.2735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.1437 1.6703 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.3889 -0.1992 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.7409 0.9528 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.2582 -3.3009 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.2280 3.5781 -0.9532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.3602 0.6760 -2.3798 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.3397 1.4128 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.1900 -1.5173 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.9157 -0.5967 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.9557 2.6917 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.2484 -2.3390 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-5.4084 -0.6333 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1418 -3.2209 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-4.0229 0.8280 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.8508 0.4469 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-1.6113 1.3941 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-3.2743 -1.5036 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-3.9294 -1.2605 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.6176 2.4944 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.4397 -4.2998 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.3808 0.2664 -3.1075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
4.9435 0.6512 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.0444 1.6824 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.4560 -0.5447 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.0892 1.5207 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.6656 -3.3770 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.6349 -0.1201 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.9379 -0.6988 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.8965 -0.5411 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.6375 -4.4365 1.1289 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.0311 0.3224 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.0333 0.1485 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.1704 -0.1787 -2.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.1276 -3.3161 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.9921 -2.0530 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.3711 -0.8102 0.5225 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.6073 0.4591 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.5373 1.4082 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.7663 2.5936 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.0660 2.8459 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3013 3.9910 3.4013 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1353 1.9284 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2659 2.2368 4.6765 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.9026 0.7426 2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.1113 -0.2897 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.4257 -0.2199 0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.2462 0.0481 -3.7792 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.1180 0.8542 2.4740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.8950 -1.8649 -1.1443 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.0782 2.6116 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-1.7978 -0.7776 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.3865 2.3245 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
5.5898 -1.3490 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.0146 -4.3859 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.6397 -5.2904 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.8059 -0.3572 -3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.6673 -2.1541 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.9693 -1.9968 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-3.3325 -1.0333 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.0912 1.2272 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.4850 3.3230 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.1496 0.0522 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
1.2792 0.0717 -4.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8247 -2.0854 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.1395 2.2115 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.6748 2.1305 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.2744 -0.9501 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.5421 0.9489 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.7961 -0.7709 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.5599 -1.9387 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.3579 -0.0502 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4832 1.1215 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.4389 -0.7531 -1.5079 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.8665 -0.1503 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.7267 -1.3739 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.0400 -3.0270 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.0482 -0.9937 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.6465 -1.5229 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6168 -0.4090 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.5791 0.6552 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.5282 2.0134 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.4350 3.0110 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.3835 2.6608 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.2831 3.6349 3.6772 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.4212 1.3234 3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.3207 0.8821 4.8043 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-1.5165 0.3222 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.1746 -1.5030 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.5518 -1.6503 -2.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.3774 -3.0797 -2.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.2874 3.6721 2.1853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.6893 -1.0805 1.6554 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
4.1970 2.9797 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.2618 -1.1151 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
3.9680 0.8862 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.0647 1.1726 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-5.4054 -0.4833 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.9454 -1.1475 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.5424 -3.7457 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.5093 -2.3300 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5561 -1.9963 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-1.8547 0.0864 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.5553 2.3047 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-1.3982 4.0591 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.5294 -0.7178 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.0501 -3.7524 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2129 -2.8593 -0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.0200 1.6287 -2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.6264 0.3858 -3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.4697 0.1171 1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.5104 -0.7038 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.3319 1.3637 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.9241 -1.7794 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.1910 0.7017 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.3114 1.7914 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-0.7713 3.5709 -1.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.7779 -0.5506 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6306 -1.6875 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.2042 -3.0561 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.5115 2.3746 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.3940 2.4376 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.4770 1.0745 1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.8978 0.5240 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.4510 -0.2051 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.7628 -0.6820 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.5347 -0.4341 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-5.7927 -0.8978 1.8910 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.0093 0.2854 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.9611 0.6031 4.3227 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.6980 0.7635 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.0952 -0.8283 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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0.9343 -0.9006 3.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.9669 -3.6482 0.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.1457 2.9730 -3.7523 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.4762 0.8866 0.8213 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.4044 0.2567 -4.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.4608 -0.0003 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
2.2044 -1.6724 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.6285 2.7501 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.9300 4.4297 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.8439 3.5901 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
1.9119 -3.5745 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.1623 3.1150 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
0.5847 2.8881 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-0.1748 1.2500 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-1.8674 -0.4152 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-4.1859 -1.2464 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.2942 1.3171 3.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.3498 -4.5883 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 1
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.1120 -0.2889 -3.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.8644 1.1594 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
4.4357 0.0280 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.2898 -0.5932 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.9251 -0.4681 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.8888 -2.6783 1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.0837 -1.0073 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.2901 1.2997 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7912 1.8020 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-2.8577 -3.5238 -0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.8343 0.1603 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.3218 -0.3510 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.1953 -1.3331 -3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.8715 -2.7941 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.5670 -2.1235 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.4923 -0.7546 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.5456 0.3816 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5184 0.5591 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.5678 1.6127 3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.6419 2.4962 3.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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-1.6651 3.5047 4.2297 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.6692 2.3361 2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-3.9970 3.4315 2.3834 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.6246 1.2819 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.0625 -1.3749 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-0.8026 -2.3086 -1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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2.4006 -0.8702 -4.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.4830 1.7582 3.2068 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.2282 1.9072 -0.6412 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
5.2811 -0.4684 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.0705 0.3509 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
4.3858 -1.3399 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
2.3383 2.6834 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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-2.1390 -3.3478 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
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-3.7431 -3.8881 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
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0.5228 -1.8525 -4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-1.5268 -2.0531 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.7427 -2.7855 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
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|
| 44 |
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0.3264 -0.1276 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.2219 1.7495 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-3.4356 1.1622 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.8104 -0.9298 -4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.7693 -2.2671 0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.3035 1.5592 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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5.8025 1.1972 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 8 |
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| 9 |
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5.0926 0.2942 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 10 |
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-3.5770 2.1211 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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1.7727 -1.1475 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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3.4043 0.1221 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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4.1031 1.0273 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
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|
| 15 |
+
3.8781 -0.2471 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.1434 -1.1895 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.6120 -2.2974 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.5202 0.9782 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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-2.4962 -0.0555 -0.8772 C 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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| 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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0.7828 -0.1120 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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1.0957 1.0221 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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2.8251 -2.9155 1.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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6.1759 2.6803 -3.2159 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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2.2589 -0.3922 -2.3778 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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| 35 |
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| 36 |
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| 37 |
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|
| 38 |
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|
| 39 |
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| 40 |
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0.7752 -2.7051 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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|
| 42 |
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| 43 |
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|
| 44 |
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-1.9569 2.5774 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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-3.1910 2.7452 4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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-3.0995 -1.5841 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.0839 -3.7735 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
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13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
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16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.0293 -1.8790 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.0753 1.8594 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
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5.1789 1.9910 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
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-0.4421 -0.6377 0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
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4.5831 1.0417 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.4250 2.0578 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8725 -1.2071 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.7857 -0.1496 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
4.3817 0.7899 -2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-4.0019 0.7127 -2.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.8749 -0.0340 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.2595 -1.0224 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.8583 -2.2814 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.2667 1.0003 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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-2.2828 -0.0792 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.6019 0.2228 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
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-2.5566 0.0696 1.7071 C 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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| 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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0.7386 -0.4403 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 30 |
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0.8266 0.3475 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
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| 31 |
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3.1582 -2.6467 1.6253 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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5.8187 3.0253 -3.2917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
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3.1325 -1.1801 -2.5517 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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5.7195 2.8249 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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|
| 36 |
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4.6700 1.1391 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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4.3005 0.6745 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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|
| 39 |
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|
| 40 |
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1.0613 -2.8161 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
+
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|
| 45 |
+
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|
| 46 |
+
-2.3911 2.1507 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
3.5265 -3.3987 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
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|
|
|
|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.8248 -0.1961 -2.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.8796 0.7365 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.2088 1.6767 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.7092 -0.9776 -0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.8948 1.3784 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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0.2532 -2.4834 1.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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0.5879 -0.4296 -2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 12 |
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2.9452 -0.7813 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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3.2541 -0.4924 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-1.1740 -3.9254 2.5806 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.2595 0.1402 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.8918 -0.1821 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.7974 -0.5576 -3.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8998 -2.8631 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-2.1160 -2.2395 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.8626 -0.9146 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.7697 0.3387 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.1454 0.3660 2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.0579 1.5554 3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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-1.5820 2.7319 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.4784 3.8598 3.4299 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1904 2.7362 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.8266 4.1901 0.7981 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.2820 1.5492 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.7121 -0.4919 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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-1.7408 -0.1541 -2.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.1366 -0.4335 -3.9871 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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3.2322 1.0959 3.7719 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3.2848 -1.9838 -0.2225 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.9201 2.6380 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.1605 -1.2836 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.3665 2.1132 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
3.7688 -1.2353 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.0743 -4.3875 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.3844 -4.4284 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
0.1118 -0.7299 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-2.8985 -2.1071 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.4795 -2.9788 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-2.7544 -0.7794 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-0.6960 -0.5240 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.5708 1.5711 4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-2.7469 1.5644 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
2.6497 -0.4857 -4.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8F8E_XJI/8F8E_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8F8E_XJI_A_1401
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.7781 -1.6629 -1.7889 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
3.0341 1.9191 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.6903 0.6974 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.2313 -1.0039 -0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.5819 -0.2793 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
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|
| 11 |
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1.4931 -1.6057 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
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2.1696 1.1984 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.2789 2.1784 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
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|
| 15 |
+
2.8052 -0.0411 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.6754 -1.0730 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.9705 -2.4727 -2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.8557 -1.7448 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
+
-1.3907 1.6013 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
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0.0833 -1.3534 -1.6566 C 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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3.3243 -2.4654 -2.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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3.1575 3.1123 2.9458 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.4258 1.4682 -1.4910 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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4.2915 0.5009 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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0.4739 -1.0771 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
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4.1071 -1.2260 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
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1.7734 3.1295 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
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|
| 39 |
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|
| 40 |
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1.4588 -3.0863 -3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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-1.3558 1.9777 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
4.0008 -2.9876 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2 3 2 0
|
| 49 |
+
3 5 1 0
|
| 50 |
+
2 9 1 0
|
| 51 |
+
8 9 2 0
|
| 52 |
+
8 11 1 0
|
| 53 |
+
5 11 2 0
|
| 54 |
+
11 12 1 0
|
| 55 |
+
7 12 1 0
|
| 56 |
+
1 12 2 0
|
| 57 |
+
7 13 2 0
|
| 58 |
+
6 14 2 0
|
| 59 |
+
10 14 1 0
|
| 60 |
+
14 15 1 0
|
| 61 |
+
16 15 1 0
|
| 62 |
+
4 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 18 2 0
|
| 65 |
+
18 19 1 0
|
| 66 |
+
19 20 2 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
20 22 1 0
|
| 69 |
+
22 23 1 0
|
| 70 |
+
17 24 1 0
|
| 71 |
+
22 24 2 0
|
| 72 |
+
4 25 1 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
1 27 1 0
|
| 76 |
+
13 27 1 0
|
| 77 |
+
2 28 1 0
|
| 78 |
+
8 29 1 0
|
| 79 |
+
3 30 1 0
|
| 80 |
+
4 31 1 0
|
| 81 |
+
5 32 1 0
|
| 82 |
+
9 33 1 0
|
| 83 |
+
10 34 1 0
|
| 84 |
+
10 35 1 0
|
| 85 |
+
13 36 1 0
|
| 86 |
+
15 37 1 0
|
| 87 |
+
15 38 1 0
|
| 88 |
+
16 39 1 6
|
| 89 |
+
18 40 1 0
|
| 90 |
+
19 41 1 0
|
| 91 |
+
24 42 1 0
|
| 92 |
+
27 43 1 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
8FAV_4Y5/8FAV_4Y5_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FAV_4Y5/8FAV_4Y5_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
33 36 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.2450 7.8860 -10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.3990 9.1290 -10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.1040 9.8730 -9.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.8230 9.3420 -8.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.4200 8.0640 -8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8910 10.3510 -7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.4020 11.9810 -9.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-2.3250 15.5970 -6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.7670 14.3200 -6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.7080 9.9640 -7.0280 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.0850 10.1310 -5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.8150 10.1340 -4.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
3.1800 10.3290 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
3.9850 10.3350 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.4760 10.4700 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.3150 10.2630 -2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.7540 10.5180 -3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.0050 10.5120 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
1.6730 10.3020 -5.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.3150 7.5710 -7.4700 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.1160 7.3470 -9.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1360 11.3480 -7.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.5200 11.1080 -8.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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-1.9890 11.7270 -10.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-1.7180 13.2500 -8.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.4830 13.1650 -7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-3.0300 11.6210 -6.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-1.5360 15.7080 -8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-1.1940 14.5300 -8.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-0.2780 14.6540 -9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.4010 15.8430 -9.9530 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
0.6470 13.6320 -10.0090 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.0160 14.5880 -11.1180 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1 2 2 0
|
| 39 |
+
2 3 1 0
|
| 40 |
+
3 4 2 0
|
| 41 |
+
4 5 1 0
|
| 42 |
+
4 6 1 0
|
| 43 |
+
8 9 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 2 0
|
| 46 |
+
12 13 1 0
|
| 47 |
+
13 14 1 0
|
| 48 |
+
14 15 1 0
|
| 49 |
+
14 16 2 0
|
| 50 |
+
13 17 2 0
|
| 51 |
+
17 18 1 0
|
| 52 |
+
6 19 1 0
|
| 53 |
+
18 19 2 0
|
| 54 |
+
11 19 1 0
|
| 55 |
+
5 20 1 0
|
| 56 |
+
1 21 1 0
|
| 57 |
+
5 21 2 0
|
| 58 |
+
6 22 2 0
|
| 59 |
+
3 23 1 0
|
| 60 |
+
7 23 1 0
|
| 61 |
+
22 23 1 0
|
| 62 |
+
7 24 2 0
|
| 63 |
+
7 25 1 0
|
| 64 |
+
25 26 2 0
|
| 65 |
+
9 26 1 0
|
| 66 |
+
26 27 1 0
|
| 67 |
+
8 28 1 0
|
| 68 |
+
25 29 1 0
|
| 69 |
+
28 29 2 0
|
| 70 |
+
29 30 1 0
|
| 71 |
+
30 31 1 0
|
| 72 |
+
30 32 1 0
|
| 73 |
+
30 33 1 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
8FAV_4Y5/8FAV_4Y5_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FAV_4Y5/8FAV_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1204 -4.2001 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0567 -3.2260 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5822 -2.0371 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7767 -1.8123 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6914 -2.8121 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8554 -0.5264 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6060 -0.6191 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1785 3.0940 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.5194 3.0346 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2100 0.4286 -2.1381 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1716 0.6641 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.3023 1.3662 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3346 1.6137 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5210 2.3640 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.4453 2.5394 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.6859 2.7951 -2.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2236 1.1519 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.0841 0.4476 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0467 0.1972 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0073 -2.6442 1.2881 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2405 -3.9975 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3582 0.0220 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2256 -0.9025 0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4133 -1.4784 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1420 0.6648 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.0053 1.8214 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.2591 1.8076 2.6514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3305 1.9390 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8125 0.7080 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.0009 -0.5309 -1.7633 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2666 -0.2448 -3.0704 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.9051 -1.3372 -1.7872 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.0393 -1.2980 -1.3398 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4648 -5.1290 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.1185 -3.3952 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5805 4.0409 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.4176 3.9389 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.3666 1.7105 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.1599 3.0389 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.0173 1.3348 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.0137 0.1020 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9610 -4.7593 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8564 2.0034 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 6
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.8486 -3.5532 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.4953 -2.3544 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.7079 -1.2215 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6874 -1.2705 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.3058 -2.4962 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1326 0.0498 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2646 0.6708 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.9652 -1.3861 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.9438 -1.5380 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.9693 -0.3446 2.0670 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.3703 0.3441 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6706 0.8444 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1137 1.5981 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.5026 2.1143 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.8161 2.8185 -1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.3098 1.9437 0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2434 1.8500 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9395 1.3424 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4944 0.5718 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.6412 -2.6030 0.5540 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5381 -3.6284 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.1049 0.8541 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.0101 0.0831 -0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.3460 1.8912 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5291 -0.0663 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.7285 -0.8728 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.5217 -1.0785 -3.0565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.7774 -0.5652 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.5587 0.1070 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.3830 0.9996 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.5578 2.3153 1.1680 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.1556 0.8659 2.0147 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.2717 0.7072 2.4361 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.4396 -4.4402 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.5791 -2.3345 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.9153 -1.8978 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.1084 -2.1673 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3229 0.6463 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.7442 3.0949 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.5650 2.4442 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.2681 1.5551 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.0363 -4.5625 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5944 -0.4465 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 1
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.8455 -3.6085 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.4950 -2.3692 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.7102 -1.1988 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6865 -1.2652 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.3072 -2.5255 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1301 0.0793 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2751 0.8049 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.9957 -1.0195 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.9978 -0.8865 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.0154 -0.9180 -1.7457 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.3933 0.0585 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6949 0.5447 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1150 1.5868 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.5061 2.0777 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.7962 3.0751 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.3335 1.6547 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2207 2.1383 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9157 1.6423 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4934 0.5861 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.6426 -2.6339 0.3554 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5415 -3.6875 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.0991 0.9300 0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.0163 0.1600 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.3550 2.0130 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5461 0.1419 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.7760 -0.2978 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.5998 -0.1329 3.2346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.7777 -0.5610 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.5517 0.0263 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.3433 0.5262 -1.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.2089 -0.0478 -2.6054 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.1030 0.2345 -2.1978 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.5193 1.8641 -1.8484 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.4345 -4.5233 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.5787 -2.3498 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.9511 -1.4692 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.1861 -1.2322 3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.3662 0.1090 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.7288 3.2975 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.5243 2.9576 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.2257 2.0874 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.0416 -4.6500 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.5767 -0.6595 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 1
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1499 -4.2932 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0676 -3.4478 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5824 -2.2655 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7692 -1.9254 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6651 -2.7939 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8625 -0.6810 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5762 -1.0652 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.0839 2.2082 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3555 1.1966 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.1096 2.0172 1.0404 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1265 1.4502 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.2581 2.2242 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3449 1.6619 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5730 2.4377 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.5114 3.7005 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.5546 2.0215 -1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2867 0.3254 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.1469 -0.4447 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0547 0.1147 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9730 -2.5076 1.6121 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2034 -3.9715 2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3350 -0.2747 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2074 -1.2369 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.3947 -1.8699 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0898 0.0741 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8620 0.1243 -2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.0253 -1.1271 -3.1271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3262 2.1493 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8307 1.0844 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.1167 1.0327 1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.1576 0.2145 1.5316 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.4472 2.2525 1.7401 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.0565 0.6069 1.9657 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.5029 -5.2126 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.1239 -3.7058 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.4698 3.0403 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.1834 1.2461 -4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.2728 3.2552 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.3745 4.0883 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.1285 -0.1222 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.1198 -1.4791 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9094 -4.6308 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9055 2.9453 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 1
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.8561 -3.5588 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.5015 -2.3470 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.7137 -1.1952 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6808 -1.2459 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.2963 -2.4773 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1265 0.0856 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2699 0.7390 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.9303 -1.2910 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.8767 -1.3521 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.1895 -1.0650 -1.4939 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4802 -0.0056 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7837 0.4858 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1160 1.6105 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.5122 2.1042 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.7138 3.1836 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.4139 1.6180 -0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.1329 2.2384 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8268 1.7366 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4913 0.5990 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.6264 -2.5661 0.7279 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5287 -3.6258 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.0926 0.9204 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.0165 0.1347 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.3626 1.9667 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5213 0.0096 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.6747 -0.6960 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.4277 -0.7833 -3.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.7880 -0.5705 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.5835 0.0900 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.4566 0.8703 1.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.6382 2.2042 1.4443 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.3728 0.4799 2.5353 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.2467 0.6953 2.2006 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.4471 -4.4598 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.5848 -2.3304 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.8697 -1.7949 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.0055 -1.9030 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.5257 -0.0111 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.6611 3.3974 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.3683 3.1215 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.0680 2.2400 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.0249 -4.5655 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.6294 -0.5218 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 6
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.8302 -3.4970 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.4860 -2.2948 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.7070 -1.1597 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.6895 -1.2273 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.3160 -2.4543 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1256 0.0716 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2823 0.7995 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-5.9569 -0.7207 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-4.9265 -0.3674 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
3.1501 -0.2448 1.9253 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4583 0.3741 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.7608 0.8424 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
5.1091 1.5230 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.4784 2.0424 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.3060 1.7938 0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.8613 2.6338 -1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.1440 1.7342 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8394 1.2603 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.4878 0.5623 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.6495 -2.5757 0.5647 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.5566 -3.5778 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
0.0859 0.8746 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.0209 0.1569 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.3787 1.9089 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.5379 0.2395 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.7198 0.1222 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.5032 0.5756 3.0404 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-5.7864 -0.5831 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-4.5764 -0.1021 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.4190 0.0457 -1.8674 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.1938 -0.3547 -2.3040 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.3100 -0.7227 -2.5585 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.6084 1.3138 -2.3067 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.4145 -4.3840 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.5700 -2.2781 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-6.9002 -1.0915 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.0775 -0.4629 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
5.4818 0.6728 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
8.1584 2.1878 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.4003 2.2726 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.0955 1.4413 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.0611 -4.5148 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-6.6100 -0.8505 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 6
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1035 -4.3667 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0383 -3.4831 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5703 -2.2603 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7804 -1.9156 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6949 -2.8279 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8547 -0.6291 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5821 -1.0294 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1215 2.3279 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3750 1.3570 -2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.5957 0.3499 -2.2625 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.3537 0.6712 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.4748 1.4700 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3008 1.8092 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.4836 2.6610 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.2007 2.9190 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.8108 3.1033 -1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
3.9945 1.3412 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.8662 0.5392 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0352 0.1968 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0040 -2.5441 1.4908 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2502 -4.0451 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3579 -0.1873 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2118 -1.1970 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.3906 -1.8645 0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1081 0.1388 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8723 0.2570 -2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.0165 -0.9436 -3.0506 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3721 2.2010 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8666 1.1076 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.1568 0.9835 1.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-5.1797 0.1304 1.6519 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.0883 0.5496 2.1090 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.5140 2.1722 1.9523 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4426 -5.3191 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.0935 -3.7455 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5145 3.1815 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.1956 1.4593 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.6932 1.8172 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.9384 3.4793 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.6264 1.5943 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.6419 0.1898 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9703 -4.7373 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9653 2.9662 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 6
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1307 -4.0159 2.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0674 -3.0948 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5916 -1.9729 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7688 -1.7639 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6846 -2.7045 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8490 -0.5469 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6121 -0.6037 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1699 2.9900 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.4948 3.0295 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.4838 2.1303 1.1072 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.3067 1.4562 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.4391 2.1138 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3299 1.4375 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5492 2.0868 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.6858 3.3582 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.3662 1.5676 -2.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.0765 0.1047 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
2.9374 -0.5481 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0411 0.1259 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0025 -2.5443 1.4930 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2323 -3.8242 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3674 -0.0404 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2334 -0.8914 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4219 -1.4242 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1433 0.6376 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.9860 1.8553 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.2229 1.9666 2.3791 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3426 1.7750 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8293 0.5812 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.0356 -0.7227 -1.7995 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.3210 -0.5458 -3.1219 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-2.9405 -1.5307 -1.7749 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.0675 -1.4493 -1.2974 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4758 -4.8916 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.1302 -3.2506 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5683 3.9072 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.3764 3.9802 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.6082 3.1451 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.5192 3.6568 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.7649 -0.4313 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.7564 -1.5817 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9537 -4.5414 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8810 1.7630 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 6
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1240 -4.1994 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0591 -3.2240 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5832 -2.0362 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7758 -1.8138 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6893 -2.8149 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8562 -0.5285 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.6048 -0.6141 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1739 3.1049 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.5114 3.0418 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.2206 0.4045 -2.1432 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1791 0.6481 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.3112 1.3469 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3391 1.6020 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5647 2.3406 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
5.5632 2.7121 -2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
6.4966 2.6059 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2218 1.1513 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.0820 0.4502 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0487 0.1922 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.0052 -2.6492 1.2867 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2371 -3.9992 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3565 0.0220 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.2250 -0.9004 0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4134 -1.4724 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.1392 0.6719 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.9981 1.8267 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.2476 1.8082 2.6608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3302 1.9518 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8130 0.7189 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.0059 -0.5178 -1.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.2735 -0.2279 -3.0600 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.0450 -1.2836 -1.3303 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.9118 -1.3262 -1.7823 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4694 -5.1274 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.1210 -3.3912 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5756 4.0533 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.4064 3.9444 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.3726 1.6790 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
6.4175 3.1797 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.0174 1.3446 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.0082 0.1134 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9567 -4.7619 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.8590 2.0191 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 1
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FAV_4Y5/8FAV_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FAV_4Y5_B_602
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
43 46 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.1106 -4.3282 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0371 -3.4786 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.5632 -2.2824 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
0.7859 -1.9324 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
1.6908 -2.8057 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
0.8669 -0.6752 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5703 -1.0791 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.1114 2.2305 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-3.3798 1.2368 -2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.0867 2.0177 1.0526 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.1093 1.4671 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.2335 2.2533 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.3272 1.7094 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.5045 2.5771 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
6.4914 1.9460 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5.6127 3.7394 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.2838 0.3767 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3.1504 -0.4061 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
2.0515 0.1352 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.9969 -2.5110 1.5556 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1.2403 -3.9971 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.3354 -0.2711 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-1.1990 -1.2463 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.3807 -1.8990 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-3.0960 0.0722 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-2.8757 0.1524 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-2.0352 -1.0756 -3.1379 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.3462 2.1417 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.8401 1.0642 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.1182 0.9799 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.4553 2.1862 1.8104 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.1515 0.1477 1.5627 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.0513 0.5465 1.9948 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4549 -5.2583 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.0916 -3.7440 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-4.5052 3.0723 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-3.2134 1.3098 -4.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.2447 3.2831 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.1920 2.6268 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
5.1259 -0.0637 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.1331 -1.4374 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.9532 -4.6596 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-4.9279 2.9242 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1 2 2 0
|
| 49 |
+
2 3 1 0
|
| 50 |
+
3 4 2 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 6 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
11 12 2 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
13 14 1 0
|
| 58 |
+
14 15 1 0
|
| 59 |
+
14 16 2 0
|
| 60 |
+
13 17 2 0
|
| 61 |
+
17 18 1 0
|
| 62 |
+
6 19 1 0
|
| 63 |
+
18 19 2 0
|
| 64 |
+
11 19 1 0
|
| 65 |
+
5 20 1 0
|
| 66 |
+
1 21 1 0
|
| 67 |
+
5 21 2 0
|
| 68 |
+
6 22 2 0
|
| 69 |
+
3 23 1 0
|
| 70 |
+
7 23 1 0
|
| 71 |
+
22 23 1 0
|
| 72 |
+
7 24 2 0
|
| 73 |
+
7 25 1 0
|
| 74 |
+
25 26 2 0
|
| 75 |
+
9 26 1 0
|
| 76 |
+
26 27 1 0
|
| 77 |
+
8 28 1 0
|
| 78 |
+
25 29 1 0
|
| 79 |
+
28 29 2 0
|
| 80 |
+
29 30 1 0
|
| 81 |
+
30 31 1 1
|
| 82 |
+
30 32 1 0
|
| 83 |
+
30 33 1 0
|
| 84 |
+
1 34 1 0
|
| 85 |
+
2 35 1 0
|
| 86 |
+
8 36 1 0
|
| 87 |
+
9 37 1 0
|
| 88 |
+
12 38 1 0
|
| 89 |
+
15 39 1 0
|
| 90 |
+
17 40 1 0
|
| 91 |
+
18 41 1 0
|
| 92 |
+
21 42 1 0
|
| 93 |
+
28 43 1 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
8FLV_ZB9/8FLV_ZB9_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FLV_ZB9/8FLV_ZB9_ligand.sdf
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-15.3390 5.5960 -19.7830 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-17.9990 4.9170 -16.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-17.2000 5.0740 -17.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-16.1880 6.0520 -16.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-17.3790 5.5160 -15.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-12.8580 6.6230 -19.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-13.7020 7.6720 -17.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-12.9110 9.9520 -16.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-13.1740 7.8380 -13.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-13.1760 7.6130 -10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-11.6830 5.8520 -10.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-13.8070 7.4820 -9.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-16.4710 4.9150 -20.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-12.0050 9.2710 -15.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-12.7770 7.0570 -16.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-12.9320 8.9000 -12.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-12.0960 6.8000 -11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-12.2900 5.6880 -8.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-13.3560 6.5150 -8.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-15.0900 6.0580 -18.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-16.0430 5.7900 -17.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-13.1690 9.0230 -17.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-17.4410 4.6240 -19.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-13.9280 6.7330 -18.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-12.6340 8.0190 -15.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-13.6060 8.5650 -11.6150 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
-13.8980 6.8720 -13.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-14.1520 6.3410 -7.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-10.3480 4.8150 -10.5430 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2 3 1 0
|
| 35 |
+
2 5 1 0
|
| 36 |
+
4 5 2 0
|
| 37 |
+
10 12 2 0
|
| 38 |
+
1 13 2 0
|
| 39 |
+
8 14 1 0
|
| 40 |
+
7 15 1 0
|
| 41 |
+
9 16 1 0
|
| 42 |
+
10 17 1 0
|
| 43 |
+
11 17 2 0
|
| 44 |
+
11 18 1 0
|
| 45 |
+
12 19 1 0
|
| 46 |
+
18 19 2 0
|
| 47 |
+
1 20 1 0
|
| 48 |
+
20 21 2 0
|
| 49 |
+
3 21 1 0
|
| 50 |
+
4 21 1 0
|
| 51 |
+
7 22 1 0
|
| 52 |
+
8 22 1 0
|
| 53 |
+
13 23 1 0
|
| 54 |
+
3 23 2 0
|
| 55 |
+
6 24 1 0
|
| 56 |
+
20 24 1 0
|
| 57 |
+
7 24 1 6
|
| 58 |
+
15 25 1 0
|
| 59 |
+
14 25 1 0
|
| 60 |
+
9 25 1 0
|
| 61 |
+
16 26 1 0
|
| 62 |
+
10 26 1 0
|
| 63 |
+
9 27 2 0
|
| 64 |
+
19 28 1 0
|
| 65 |
+
11 29 1 0
|
| 66 |
+
M END
|
| 67 |
+
$$$$
|
8FLV_ZB9/8FLV_ZB9_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FLV_ZB9/8FLV_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.8589 1.0242 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.3252 0.4993 3.7225 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.9221 0.7858 2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.6041 -0.8317 3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.5344 -0.4890 4.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-0.9411 -0.2362 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.9925 -0.6662 -1.0519 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.4381 -1.8871 -2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0458 1.4024 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.4432 0.1495 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.2886 -0.6249 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.3297 0.1859 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.9164 1.7374 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.6755 -0.8803 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2564 0.5489 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.5617 1.1889 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.9401 -0.2961 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
7.1682 -0.5437 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
6.6791 -0.1437 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.2572 0.1388 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.8293 -0.0124 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.3428 -2.0168 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.5125 1.6896 1.6533 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.1361 -0.6006 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.1979 0.3658 -1.7796 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.0700 0.3898 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.6282 2.4513 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.7461 -0.0630 -2.5827 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.8632 -1.1449 2.6133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-6.1043 0.9517 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-2.8454 -1.5968 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.7064 -0.8664 5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.0293 -0.5338 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.0562 -0.7549 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7450 0.8415 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.9956 -0.6940 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.0033 -2.8598 -2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.0316 -1.5671 -3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.9898 0.4710 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.3382 2.4396 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.4127 -1.3222 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.1868 -0.6389 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.6086 0.6862 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.4965 1.4761 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.7662 0.7160 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.0352 2.1786 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
4.2688 -0.3903 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.2161 -0.8000 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.7591 -2.4291 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.1309 -2.7531 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.6694 0.7099 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 6
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3100 -0.6639 0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.9503 -0.3199 3.9706 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.4593 -0.5521 2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.6211 1.3832 3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-4.4534 0.8606 4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.5023 2.8216 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.5777 1.2319 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.8276 1.1262 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.3600 -0.3546 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.7073 -0.5083 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
7.1095 -0.2007 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5835 -0.4098 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.1306 -1.6160 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8977 -0.0854 -3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.6399 0.0070 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.2634 -0.4559 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.9949 -0.4353 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.9699 -0.0611 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
5.7028 -0.1745 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.0452 0.4554 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.6356 0.5076 2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.5715 1.2488 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-4.7581 -1.6381 1.9922 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.2123 1.4361 0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.0125 -0.0811 -2.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.6349 -0.8057 -1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.8419 -0.4754 -3.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
5.5098 -0.0343 3.1978 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
8.6723 -0.0853 -1.1533 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-5.5866 -0.9441 4.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.0716 2.3081 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.7304 1.2258 5.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.1072 3.5273 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.0146 3.0743 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-3.5802 3.0130 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.9088 2.0922 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.2387 2.0372 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-2.5486 1.0534 -4.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.6153 -0.5273 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.3040 -2.4681 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.3458 -0.1023 -4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
-1.4813 -1.0121 -3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.0963 0.0831 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.1651 -0.9430 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.2453 0.5199 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
1.8735 -1.2366 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
6.1313 -0.5581 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.8366 0.1198 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-3.1535 2.1787 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-3.2930 0.4284 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.7900 -0.5907 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 6
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.0105 -0.1858 -0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-6.4679 0.8768 2.7075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.7409 0.5180 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.3557 0.7288 3.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.6374 1.0087 3.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.4782 1.0431 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.3527 -0.6059 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.7496 -1.8883 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.2350 1.4362 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.7011 0.0271 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.8442 -0.1131 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.2705 -0.7017 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.3372 -0.0675 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.8360 -0.9191 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0262 0.4606 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.7370 1.2925 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.5035 0.2876 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
7.4062 -0.8056 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
6.6091 -1.1016 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.4823 0.0730 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.4021 0.4318 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.0889 -1.3504 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.2775 0.2876 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.0938 -0.0563 1.1347 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.3846 0.4144 -1.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.3387 0.3223 -0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8228 2.4308 -0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.2741 -1.9743 1.8282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.8095 0.2514 -3.0415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-7.4696 1.0026 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.4808 0.7289 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.0260 1.2778 4.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.4781 0.8132 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.4318 1.1960 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.9904 1.9984 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.9564 -1.3901 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
0.3308 -2.8391 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
1.7563 -2.1216 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.6636 -0.9636 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.6866 -0.2907 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
0.1738 -1.2622 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.8443 -0.9134 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.3083 1.4701 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.6163 0.2482 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.2006 2.2778 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.8625 1.0073 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.1045 0.8131 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.4462 -1.1160 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
0.5439 -0.6871 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-0.3691 -2.1772 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.0179 0.4663 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 6
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.2357 1.1813 0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-6.6273 -0.6081 2.7976 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.9387 0.0446 1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4696 -0.8651 3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.7454 -1.1694 3.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.9282 1.5748 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.5560 0.4033 0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.0704 -1.0622 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0044 0.8919 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.2781 0.4210 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.6859 -1.5359 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
6.0209 1.0717 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-5.5778 1.2296 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.4267 -0.9548 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.0218 0.5006 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.9628 0.4411 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.6456 -0.8829 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
7.3944 -0.8975 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.0588 0.4110 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.6961 0.5213 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.5839 -0.0887 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
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-1.8650 -0.9326 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-6.5072 0.6935 0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.2904 0.4583 1.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.7671 0.2517 -0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.2691 1.1247 -2.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.3280 1.8153 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.9405 1.2296 1.5153 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
7.1017 -3.1470 -1.5049 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
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-7.6349 -0.6570 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
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-3.5480 -1.1672 3.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.0992 -1.7353 4.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.9847 2.5383 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-0.9086 1.4403 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.5648 1.6194 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.8469 1.2419 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
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-1.2956 -2.0210 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
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-1.3823 -0.2720 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.7848 2.0986 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-5.9537 1.7724 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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0.9403 -0.9680 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.7877 -1.8118 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
0.3101 -0.2303 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
0.2268 1.4922 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.0610 -0.6472 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.5199 0.7472 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.1433 -1.3896 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
8.2046 -1.4068 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.6269 -1.7731 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.9310 -1.0175 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
4.0966 2.0248 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 6
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.5018 1.6517 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.6303 0.9134 3.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-4.9651 1.2958 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-4.4501 -0.8414 3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.3268 -0.3870 4.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.5605 -1.7181 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.6408 -0.1351 -0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.9470 0.6250 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.8716 -1.3422 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.0990 -0.6155 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
6.1759 1.5479 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.8422 -1.0906 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.2554 2.6118 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2119 -0.3657 -2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.4572 -1.1314 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
3.0049 -1.0482 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
5.3111 0.7079 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.8695 1.0813 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
6.7048 -0.2458 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.4796 0.4055 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.2319 0.2150 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1138 0.1214 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-5.0324 2.5206 2.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7179 -0.6145 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.6235 -0.7576 -1.4601 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.3018 -1.5225 -1.6933 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.0749 -2.0768 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.5873 -0.8590 2.1706 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.4025 3.1750 -1.1951 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-6.2427 1.5212 4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.0051 -1.8262 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-5.7467 -0.8696 4.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.0052 -2.2664 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.3671 -1.3621 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.9737 -2.4534 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-1.2252 0.8024 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.2808 0.8016 -3.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.6040 1.5885 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.7466 -2.1316 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.2331 3.5805 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
-0.0691 -1.2830 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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1.0493 0.0751 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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-0.7844 -2.1363 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.0561 -1.2166 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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3.0132 0.0142 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.7909 -1.6214 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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4.8335 1.0966 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.5443 1.7344 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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-2.9239 0.8572 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.5095 -0.7964 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
4.1138 -2.3481 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 1
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.6595 0.6715 1.8670 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-6.4012 0.7019 3.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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|
| 8 |
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| 9 |
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|
| 10 |
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-3.7214 -1.7896 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
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-2.1047 0.0780 -0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.9079 0.6022 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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1.5537 -0.6657 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
5.2714 -0.2485 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
7.5036 0.2498 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.6857 0.1942 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-2.9193 1.1467 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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0.2738 -0.2560 -2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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|
| 20 |
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2.8686 -0.4101 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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6.2143 -0.2464 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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7.8920 0.7263 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 23 |
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6.9781 0.6873 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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-4.0993 1.2078 3.7331 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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|
| 29 |
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0.3554 -0.3979 -0.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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4.0171 -0.8044 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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1.5815 -1.0547 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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7.4437 1.2472 -3.5181 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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8.6239 0.2686 1.6407 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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5.0100 0.1510 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
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|
| 45 |
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1.1899 0.1870 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
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0.1910 -1.2659 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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| 48 |
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|
| 49 |
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2.8763 -1.0073 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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2.9056 0.6606 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 51 |
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5.9402 -0.6292 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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8.8945 1.1104 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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-3.0332 0.7813 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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|
| 55 |
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3.7506 -0.8573 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
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4 21 1 0
|
| 73 |
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7 22 1 0
|
| 74 |
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8 22 1 0
|
| 75 |
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13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
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15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 1
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.7519 0.0976 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
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|
| 7 |
+
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|
| 8 |
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|
| 9 |
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|
| 10 |
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-2.7318 2.0505 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
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|
| 12 |
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|
| 13 |
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1.6627 -0.0176 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.2940 -0.4868 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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7.6845 -0.8773 -0.4175 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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| 19 |
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|
| 20 |
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2.8739 0.0964 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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6.3785 -0.9473 0.0734 C 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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6.8657 0.0619 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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| 25 |
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|
| 26 |
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|
| 27 |
+
-5.6526 -1.3481 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.7931 1.5162 1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.4363 0.4325 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.0094 -0.6549 -0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.8026 -0.4653 1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.1515 0.6680 -4.0479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
8.9909 -1.4326 0.5527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-7.2887 -1.9495 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.7578 0.7876 4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.9067 -0.8171 4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-3.6868 2.4959 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.0019 2.8642 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.4355 1.2791 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.8784 2.3097 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-1.2315 2.0187 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-1.7964 0.5438 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.7461 0.3111 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-4.5972 -1.1126 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
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0.9088 1.9071 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.5862 0.3149 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.4986 -0.0416 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
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-1.3444 -0.5281 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
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3.1224 1.1593 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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2.6117 -0.3183 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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6.2039 -1.3670 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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8.9524 -0.3188 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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-1.3226 3.2513 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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-2.8548 2.4416 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.9454 -0.7386 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 1
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.4786 0.5515 1.3927 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
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-4.3902 0.4858 4.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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|
| 8 |
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|
| 9 |
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-5.5250 0.2309 3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7800 -1.2760 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.9041 0.2646 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-1.3238 0.9086 -3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.5198 -1.0055 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.3053 -0.6513 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.9334 0.8167 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.4638 -0.2460 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.2165 0.8296 2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
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-0.2804 -0.2048 -3.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
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|
| 20 |
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2.0249 -1.3938 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 21 |
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4.0729 -0.1346 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 22 |
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6.0560 1.2492 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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6.3200 0.7041 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
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-2.7510 0.2387 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
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|
| 26 |
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|
| 27 |
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-2.0666 0.8261 3.7179 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
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|
| 29 |
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0.2083 -0.5491 -2.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
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3.4842 -1.6390 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
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2.2738 -1.0891 -3.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
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7.7143 1.2130 -1.2895 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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| 33 |
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4.6040 1.4547 3.0968 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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|
| 43 |
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5.6953 -0.6638 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 44 |
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|
| 45 |
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|
| 46 |
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0.5493 0.1093 -4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
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| 48 |
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|
| 49 |
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1.5340 -2.3298 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
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1.7458 -0.6047 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
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3.2297 -0.4877 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
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6.7213 1.9902 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
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-3.1626 1.4125 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
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|
| 55 |
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3.7443 -1.7964 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
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18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
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4 21 1 0
|
| 73 |
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7 22 1 0
|
| 74 |
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8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
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6 24 1 0
|
| 78 |
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20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
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15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 1
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_8.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.4798 1.7950 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 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 |
+
-0.3626 1.7987 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
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1.6773 -0.2030 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
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5.2362 -0.0318 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 15 |
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7.3166 -1.2942 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 16 |
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5.9309 0.9667 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 17 |
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|
| 18 |
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0.9090 1.1262 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 19 |
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| 20 |
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2.9612 0.6601 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
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5.9591 -1.1481 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
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7.9895 -0.3171 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
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7.2904 0.8166 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
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| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
+
-6.5929 1.2168 1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-2.6507 0.2823 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.6641 0.1835 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.8875 0.0991 -1.6852 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.5764 -1.2072 -1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
8.1093 2.0494 0.5412 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
8.1624 -2.7035 -1.9907 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-7.6801 -1.0340 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-3.9505 -2.5121 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.3283 -3.1641 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-1.2445 0.8991 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-2.0143 2.2312 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-2.8922 1.3235 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.2125 -1.0815 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.7230 2.5100 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.1308 2.3924 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
5.4229 1.8817 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-6.0880 3.0692 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.3911 0.5652 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
1.6103 1.9047 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-0.6269 -1.3288 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-0.0074 -1.5337 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.6962 1.6815 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.4065 0.6582 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
5.4571 -1.9216 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
9.0443 -0.4342 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-1.1216 0.2233 3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.3626 1.3178 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
3.4862 -0.7728 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 1
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FLV_ZB9/8FLV_input_conf_9.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FLV_ZB9_A_701
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.7392 0.3377 1.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-4.5093 0.7032 3.9106 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-3.4734 0.6284 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-5.4053 0.3167 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-5.6988 0.5260 3.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-4.1822 1.1230 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.4127 -0.6312 -1.5135 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6742 -2.4870 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.0964 0.6825 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.2366 0.1966 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
5.8972 0.5016 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
5.2134 -0.4575 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.3808 0.5732 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.3839 -1.4345 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2577 0.3362 -1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
2.5728 0.2902 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.5912 0.6412 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.8712 -0.1120 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
6.5172 -0.5983 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-3.0642 0.2705 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.9912 0.3991 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.0097 -2.0159 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.1813 0.7439 3.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-3.4436 0.0039 -0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.1012 -0.2223 -2.0136 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
2.8987 0.3211 -0.7586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
0.8156 1.7951 -2.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
7.7056 -1.3925 -1.6174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
6.2930 1.0823 2.9906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-4.3885 0.8690 4.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-6.1275 0.1099 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-6.6346 0.5308 3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-5.1668 1.2355 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-3.6269 2.0679 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-4.3687 0.9425 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-2.9264 -0.8642 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.7594 -2.6683 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-0.3964 -3.4343 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
4.9779 -0.8845 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
-0.3159 0.6268 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
1.3554 -1.8492 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.4231 -1.1597 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
-1.2191 1.2267 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
-1.4950 0.7569 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
2.7508 -0.6918 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
3.1827 1.0420 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
3.8373 1.0861 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
7.8855 -0.2239 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-2.7864 -2.7422 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-1.9584 -2.0311 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
2.4901 1.1528 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
2 3 1 0
|
| 57 |
+
2 5 1 0
|
| 58 |
+
4 5 2 0
|
| 59 |
+
10 12 2 0
|
| 60 |
+
1 13 2 0
|
| 61 |
+
8 14 1 0
|
| 62 |
+
7 15 1 0
|
| 63 |
+
9 16 1 0
|
| 64 |
+
10 17 1 0
|
| 65 |
+
11 17 2 0
|
| 66 |
+
11 18 1 0
|
| 67 |
+
12 19 1 0
|
| 68 |
+
18 19 2 0
|
| 69 |
+
1 20 1 0
|
| 70 |
+
20 21 2 0
|
| 71 |
+
3 21 1 0
|
| 72 |
+
4 21 1 0
|
| 73 |
+
7 22 1 0
|
| 74 |
+
8 22 1 0
|
| 75 |
+
13 23 1 0
|
| 76 |
+
3 23 2 0
|
| 77 |
+
6 24 1 0
|
| 78 |
+
20 24 1 0
|
| 79 |
+
7 24 1 0
|
| 80 |
+
15 25 1 0
|
| 81 |
+
14 25 1 0
|
| 82 |
+
9 25 1 0
|
| 83 |
+
16 26 1 0
|
| 84 |
+
10 26 1 0
|
| 85 |
+
9 27 2 0
|
| 86 |
+
19 28 1 0
|
| 87 |
+
11 29 1 0
|
| 88 |
+
2 30 1 0
|
| 89 |
+
4 31 1 0
|
| 90 |
+
5 32 1 0
|
| 91 |
+
6 33 1 0
|
| 92 |
+
6 34 1 0
|
| 93 |
+
6 35 1 0
|
| 94 |
+
7 36 1 6
|
| 95 |
+
8 37 1 0
|
| 96 |
+
8 38 1 0
|
| 97 |
+
12 39 1 0
|
| 98 |
+
13 40 1 0
|
| 99 |
+
14 41 1 0
|
| 100 |
+
14 42 1 0
|
| 101 |
+
15 43 1 0
|
| 102 |
+
15 44 1 0
|
| 103 |
+
16 45 1 0
|
| 104 |
+
16 46 1 0
|
| 105 |
+
17 47 1 0
|
| 106 |
+
18 48 1 0
|
| 107 |
+
22 49 1 0
|
| 108 |
+
22 50 1 0
|
| 109 |
+
26 51 1 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
8FO5_Y4U/8FO5_Y4U_esmfold_fixed_aligned.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FO5_Y4U/8FO5_Y4U_ligand.sdf
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
17 18 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
24.9410 -7.8730 -24.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
23.8210 -2.6260 -25.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
21.3650 -1.9650 -22.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
20.0410 -2.1750 -22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
19.2190 -2.9090 -23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
19.7110 -3.4360 -24.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
21.0350 -3.2550 -24.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
24.6290 -3.8010 -22.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
24.9660 -5.0800 -21.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
24.7500 -5.8910 -22.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
24.9930 -7.3300 -23.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
25.4300 -8.1130 -21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
24.3100 -5.0380 -23.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
23.5750 -2.4240 -24.1310 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
24.0910 -1.2730 -23.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
24.2190 -3.7660 -23.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
21.8570 -2.5260 -23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
3 4 2 0
|
| 23 |
+
4 5 1 0
|
| 24 |
+
5 6 2 0
|
| 25 |
+
6 7 1 0
|
| 26 |
+
8 9 2 0
|
| 27 |
+
9 10 1 0
|
| 28 |
+
1 11 2 0
|
| 29 |
+
10 11 1 0
|
| 30 |
+
11 12 1 0
|
| 31 |
+
10 13 2 0
|
| 32 |
+
2 14 2 0
|
| 33 |
+
14 15 2 0
|
| 34 |
+
14 16 1 0
|
| 35 |
+
13 16 1 0
|
| 36 |
+
8 16 1 0
|
| 37 |
+
7 17 2 0
|
| 38 |
+
14 17 1 0
|
| 39 |
+
3 17 1 0
|
| 40 |
+
M END
|
| 41 |
+
$$$$
|
8FO5_Y4U/8FO5_Y4U_protein_fixed.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
8FO5_Y4U/8FO5_input_conf_0.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.3864 -0.6227 2.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.0531 -1.7055 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.2762 -0.4705 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.1487 0.4799 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7315 1.4354 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.4496 1.4423 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5778 0.4961 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2509 -0.0714 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.4010 0.3782 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4769 -0.2275 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.4924 -0.0618 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6754 0.8255 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3576 -1.0390 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8792 -1.6556 -0.9656 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.9151 -2.8453 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.6538 -0.9580 -0.7134 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9868 -0.4502 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.8362 -1.2188 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.3804 0.4735 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4147 2.1726 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.9156 2.1829 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.3727 0.5028 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.8241 0.1519 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.1034 1.0798 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.2209 0.4458 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.3523 0.8299 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.3382 1.8493 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.0276 -1.6693 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 1
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_1.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.3228 0.0565 1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4146 -0.6066 -2.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.0927 1.0818 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.0041 1.8734 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7653 1.3195 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.6242 -0.0287 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.7156 -0.8280 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8174 -2.0534 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.9646 -1.6094 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4369 -0.4536 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.6239 0.3390 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.9721 1.5148 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5431 -0.2339 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.7905 -1.2768 -1.3775 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2503 -2.6517 -1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.5986 -1.2286 -0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9455 -0.2643 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.5130 1.5201 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.1278 2.9218 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4779 1.9390 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.2285 -0.4563 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.6221 -1.8808 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.1607 -2.8859 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4262 -2.0557 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.8869 1.9881 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.1468 1.1781 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.1657 2.2526 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.5066 0.5286 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 6
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_2.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8052 1.4520 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4752 -0.6950 -2.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8535 -0.8652 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.7525 -0.0466 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7544 1.3311 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.8626 1.8961 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.9604 1.0853 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8536 -2.0316 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0071 -1.5589 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4396 -0.4065 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.5962 0.4598 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5263 0.1074 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5227 -0.2267 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8092 -1.3238 -1.3490 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2518 -2.7027 -1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.5992 -1.2328 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9538 -0.2921 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8671 -1.9390 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.4575 -0.4813 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4593 1.9663 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.8759 2.9689 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2773 1.5334 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.2121 -2.8683 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4783 -1.9933 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.9476 -0.8891 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.3480 0.8288 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.9880 0.1455 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.4741 0.5284 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 6
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_3.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.4282 -0.3489 2.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.9224 -2.8441 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.5922 0.3711 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.4520 1.3765 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7133 1.5243 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.1217 0.6650 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.2610 -0.3435 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.2228 -0.2636 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3846 0.2498 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4820 -0.2012 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.5162 0.0806 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.6957 0.9223 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3632 -0.9889 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8997 -1.7576 -0.7870 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.1005 -1.9720 -2.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.6390 -1.0419 -0.6446 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9923 -0.4781 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.4034 0.2569 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.9249 2.0428 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.3872 2.3073 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.3372 0.7790 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.8140 -1.0160 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.7794 -0.1531 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.0808 0.8931 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
5.3874 1.0247 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.2254 0.4413 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.3576 1.9192 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.0463 -1.5180 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 6
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_4.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8112 1.4308 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-0.4469 -0.5871 -2.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9465 1.1226 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.8530 1.9092 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7572 1.3121 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7633 -0.0735 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8600 -0.8682 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8391 -2.0605 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.9877 -1.6171 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4331 -0.4384 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.5903 0.4124 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5061 0.0108 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5285 -0.2137 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.7978 -1.2644 -1.3977 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2469 -2.6437 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.6001 -1.2180 -0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9480 -0.2633 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.2535 1.5960 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8601 2.9884 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4655 1.9286 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.4778 -0.5329 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.8798 -1.9479 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.1915 -2.9036 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4472 -2.0882 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.9252 -0.9804 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.9572 0.0132 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.3303 0.7265 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.4917 0.5721 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 6
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_5.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8055 1.4508 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.2506 -2.6950 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.8541 -0.8669 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.7538 -0.0520 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7552 1.3269 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-2.8621 1.8969 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-1.9593 1.0900 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8524 -2.0355 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.0052 -1.5665 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4389 -0.4100 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.5953 0.4546 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5239 0.0955 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5234 -0.2242 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8076 -1.3157 -1.3559 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.4717 -0.6797 -2.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.5996 -1.2305 -0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9531 -0.2888 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.8680 -1.9416 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.4597 -0.4907 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4607 1.9591 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.8751 2.9708 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.2751 1.5420 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.2104 -2.8735 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4751 -2.0061 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
4.9452 -0.9001 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.3457 0.8166 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.9843 0.1282 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.4760 0.5355 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 1
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_6.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.5605 0.8589 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.2176 -2.5413 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.4113 0.1993 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-3.2216 1.3303 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.6228 1.8003 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.2216 1.1391 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.4110 0.0074 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
1.1835 -0.8176 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.3772 -0.2170 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.5004 -0.2391 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.6121 0.2991 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.5696 0.1566 2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.3575 -0.8605 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.9710 -1.8860 -0.2782 S 0 0 1 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0047 -2.5980 0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.5978 -1.2311 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.0006 -0.4504 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.1145 -0.1671 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-3.5470 1.8441 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.2581 2.6807 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-3.5476 1.5044 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1137 -0.5076 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.7212 -0.9943 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
3.0961 0.2055 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.7014 0.6857 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
4.4737 0.5939 2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.5308 -0.9008 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.0293 -1.0823 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 1
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
8FO5_Y4U/8FO5_input_conf_7.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
8FO5_Y4U_A_301
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8124 1.4281 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-1.2481 -2.6437 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.9453 1.1236 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-2.8516 1.9113 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-3.7565 1.3154 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.7636 -0.0700 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.8605 -0.8658 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
0.8377 -2.0609 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
1.9863 -1.6179 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.4328 -0.4399 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
3.5905 0.4102 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
4.5057 0.0086 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
1.5288 -0.2151 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.7980 -1.2647 -1.3974 S 0 0 2 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.4461 -0.5884 -2.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.5996 -1.2187 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9478 -0.2622 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-1.2518 1.5960 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.8579 2.9904 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.4646 1.9328 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-4.4786 -0.5285 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.8810 -1.9455 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.1894 -2.9034 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.4452 -2.0889 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
3.9565 0.0118 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
5.3303 0.7238 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.9242 -0.9830 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.4928 0.5704 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
6 7 1 0
|
| 37 |
+
8 9 2 0
|
| 38 |
+
9 10 1 0
|
| 39 |
+
1 11 2 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
11 12 1 0
|
| 42 |
+
10 13 2 0
|
| 43 |
+
2 14 2 0
|
| 44 |
+
14 15 2 0
|
| 45 |
+
14 16 1 1
|
| 46 |
+
13 16 1 0
|
| 47 |
+
8 16 1 0
|
| 48 |
+
7 17 2 0
|
| 49 |
+
14 17 1 0
|
| 50 |
+
3 17 1 0
|
| 51 |
+
3 18 1 0
|
| 52 |
+
4 19 1 0
|
| 53 |
+
5 20 1 0
|
| 54 |
+
6 21 1 0
|
| 55 |
+
7 22 1 0
|
| 56 |
+
8 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
12 25 1 0
|
| 59 |
+
12 26 1 0
|
| 60 |
+
12 27 1 0
|
| 61 |
+
13 28 1 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|