[
  {
    "molid": "mol31852",
    "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -10.823324203491211,
        "relative_population": 0.9997215157826588
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.598972797393799,
        "relative_population": 0.9975967249279944
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.010807037353516,
        "relative_population": 0.9999845058195528
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]