[
  {
    "molid": "mol3235",
    "smiles": "CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C",
        "std_free_energy": -3.563898801803589,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)C",
        "std_free_energy": -7.105049133300781,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)C",
        "std_free_energy": -8.099165916442871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]