[
  {
    "molid": "mol21845",
    "smiles": "CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCOCC(=[NH+]c1ccc(Cl)cc1C(F)(F)F)n1ccnc1",
        "std_free_energy": -1.777601957321167,
        "relative_population": 0.22370158088726977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1",
        "std_free_energy": -3.0218260288238525,
        "relative_population": 0.7762984191127302
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCOCC(=[NH+]c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1",
        "std_free_energy": 5.4149675369262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]