[
  {
    "molid": "mol503",
    "smiles": "CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O",
        "std_free_energy": -6.112131118774414,
        "relative_population": 0.9953672253657305
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2ccc[nH+]c2c1O",
        "std_free_energy": 0.4897357225418091,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1[O-]",
        "std_free_energy": -1.5046491622924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]