[
  {
    "molid": "mol21",
    "smiles": "NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -10.830548286437988,
        "relative_population": 0.9997984056277599
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.6424431800842285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.005861282348633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Settimo"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]