[
  {
    "molid": "mol1964",
    "smiles": "Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C[NH+]2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-]",
        "std_free_energy": -10.073049545288086,
        "relative_population": 0.9991079778948759
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C[NH+]2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O",
        "std_free_energy": -1.9023698568344116,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-]",
        "std_free_energy": -10.320114135742188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]