simonduerr
commited on
Upload 3 files
Browse files- input_ligand_test.sdf +76 -0
- input_protein_test.cif +0 -0
- input_protein_test.pdb +0 -0
input_ligand_test.sdf
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35 36 0 0 0 0 0 0 0 1 V2000
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-90.5920 50.9670 16.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
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-89.6380 50.4350 17.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
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-88.4570 50.2310 16.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
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-90.2160 50.2100 18.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
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-89.4740 50.1610 19.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-90.3860 50.7570 20.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
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-90.7120 52.0920 20.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
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-91.8650 52.6560 21.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
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-91.5010 53.8240 22.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-90.8100 53.3420 23.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
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-92.7380 54.6080 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
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-92.4070 56.0380 22.6160 N 0 0 0 0 0 0 0 0 0 0 0 0
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-93.2740 56.9190 23.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
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-93.4830 56.6660 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
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-93.8230 57.8400 22.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
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-93.9600 54.3810 21.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
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-93.5500 54.3160 20.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
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-92.8010 53.1300 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
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-93.7640 52.0180 19.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
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-93.1180 51.0190 18.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
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-89.7000 50.7930 22.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
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-89.5010 49.4740 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
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-88.9070 49.5870 23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
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-87.5240 49.2420 24.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
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-88.5810 48.6720 21.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
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-88.5650 47.2950 22.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
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-89.0090 48.7460 20.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
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-87.8630 48.3210 19.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-91.1580 50.5990 18.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-91.1430 53.8690 23.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
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-91.8120 56.4160 21.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-93.4990 51.0950 17.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
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-87.4660 48.2780 23.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
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-87.7020 47.1520 22.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-87.1460 48.9740 19.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 3 2 0 0 0 0
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2 4 1 0 0 0 0
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4 5 1 0 0 0 0
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5 6 1 0 0 0 0
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6 7 1 0 0 0 0
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7 8 1 0 0 0 0
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8 9 1 0 0 0 0
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9 10 1 0 0 0 0
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9 11 1 0 0 0 0
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11 12 1 0 0 0 0
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12 13 1 0 0 0 0
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6 21 1 0 0 0 0
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22 25 1 0 0 0 0
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25 26 1 0 0 0 0
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25 27 1 0 0 0 0
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27 28 1 0 0 0 0
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5 27 1 0 0 0 0
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8 18 1 0 0 0 0
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4 29 1 0 0 0 0
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10 30 1 0 0 0 0
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12 31 1 0 0 0 0
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20 32 1 0 0 0 0
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24 33 1 0 0 0 0
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26 34 1 0 0 0 0
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28 35 1 0 0 0 0
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M END
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input_protein_test.cif
ADDED
The diff for this file is too large to render.
See raw diff
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input_protein_test.pdb
ADDED
The diff for this file is too large to render.
See raw diff
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