[
  {
    "molid": "mol17471",
    "smiles": "Nc1nc2ccc(OC(F)(F)F)cc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccc(OC(F)(F)F)cc2s1",
        "std_free_energy": -6.332180976867676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2ccc(OC(F)(F)F)cc2s1",
        "std_free_energy": 0.7265472412109375,
        "relative_population": 0.4645603868585566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c2ccc(OC(F)(F)F)cc2s1",
        "std_free_energy": 0.584550678730011,
        "relative_population": 0.5354396131414433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]