[
  {
    "molid": "mol1955",
    "smiles": "Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-]",
        "std_free_energy": -10.750703811645508,
        "relative_population": 0.9998253555314447
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O",
        "std_free_energy": -2.730550527572632,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-]",
        "std_free_energy": -8.2474946975708,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]