[
  {
    "molid": "mol31782",
    "smiles": "CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCOC/C(=[NH+]\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1",
        "std_free_energy": -2.479379177093506,
        "relative_population": 0.34584952408518654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1",
        "std_free_energy": -3.116712808609009,
        "relative_population": 0.6541504759148135
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCOC/C(=[NH+]\\c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1",
        "std_free_energy": 5.669014930725098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]