[
  {
    "molid": "mol18005",
    "smiles": "COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1",
        "std_free_energy": -7.266396522521973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2[nH+]1",
        "std_free_energy": -0.1442466676235199,
        "relative_population": 0.3653490068955718
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)[nH+]1",
        "std_free_energy": 0.39653491973876953,
        "relative_population": 0.2127401552620047
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3[nH+]cccc3C(F)(F)F)cc2n1",
        "std_free_energy": -0.02181803435087204,
        "relative_population": 0.3232494922009574
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCc1nc([NH2+]c2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1",
        "std_free_energy": 1.1649131774902344,
        "relative_population": 0.0986613456414661
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]