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RoseTTAFold-All-Atom/examples/small_molecule/ARD_ideal.sdf
Rohith Krishna 097ad85d4e add in protein multimer inference
2024-03-05 16:45:27 -08:00

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ARD
-OEChem-02232415173D
150154 0 1 0 0 0 0 0999 V2000
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M END
> <OPENEYE_ISO_SMILES>
Cc1ccc(s1)[C@@H]\2C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C2\C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O)C
> <OPENEYE_INCHI>
InChI=1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,40+,41+,42-,43+,44-,46+,47-,50-,51+,55-/m1/s1
> <OPENEYE_INCHIKEY>
SDSGJAIFUCCAOV-MSLSVLDMSA-N
> <FORMULA>
C55H81NO12S
$$$$
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