[
  {
    "molid": "mol18570",
    "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]",
        "std_free_energy": -9.311464309692383,
        "relative_population": 0.9960886657369051
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]",
        "std_free_energy": -10.258310317993164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]