[
  {
    "molid": "mol20507",
    "smiles": "CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1",
        "std_free_energy": -4.586687088012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)C[C@@H](C[NH+]2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1",
        "std_free_energy": -8.141138076782227,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]