Datasets:

posebusters_docking / 6ZAE_ACV /6ZAE_input_conf_8.sdf
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Add batch 4
7b4e46e verified
6ZAE_ACV_A_403
RDKit 3D
49 48 0 0 0 0 0 0 0 0999 V2000
5.7107 -1.3059 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -0.2454 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7515 0.9733 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 2.1082 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 1.6963 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 1.2239 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4197 0.1810 -1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2825 0.0922 2.6575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 1.3734 -1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1710 2.5729 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 2.8895 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 2.5683 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 0.9227 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 0.6551 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 1.0025 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 0.2655 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8580 0.9532 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -1.1519 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -1.9907 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -0.3830 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 -2.7369 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 -0.7177 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 -0.8744 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 0.4979 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8253 0.2679 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 1.0483 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7513 -0.6939 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8804 1.8817 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2562 2.6326 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 2.1536 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 -3.0411 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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18 41 1 6
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22 46 1 0
22 47 1 0
22 48 1 0
24 49 1 0
M END
$$$$