[
  {
    "molid": "mol21268",
    "smiles": "NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1",
        "std_free_energy": -4.761709213256836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1(Cc2[nH]cc(-c3ccc(OC(F)(F)F)cc3)[nH+]2)COC1",
        "std_free_energy": -6.550835609436035,
        "relative_population": 0.3544638359814543
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]C1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1",
        "std_free_energy": -7.150310516357422,
        "relative_population": 0.6455361640185457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]