[
  {
    "molid": "mol18032",
    "smiles": "FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)no1",
        "std_free_energy": -6.498684406280518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccccc1-c1nc(-c2ccc3[nH+]c[nH]c3c2)no1",
        "std_free_energy": -1.461342215538025,
        "relative_population": 0.8103639231516097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccccc1-c1[nH+]c(-c2ccc3nc[nH]c3c2)no1",
        "std_free_energy": 0.621042013168335,
        "relative_population": 0.10099784761807523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)[nH+]o1",
        "std_free_energy": 0.7515779733657837,
        "relative_population": 0.08863822923031507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]