[
  {
    "molid": "mol25",
    "smiles": "NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]",
        "std_free_energy": -11.525501251220703,
        "relative_population": 0.9998011805136927
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O",
        "std_free_energy": -3.294379234313965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]