[
  {
    "molid": "mol18571",
    "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2",
        "std_free_energy": -8.437409400939941,
        "relative_population": 0.9953078927628131
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2",
        "std_free_energy": -9.385629653930664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]