[
  {
    "molid": "mol3231",
    "smiles": "CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC",
        "std_free_energy": -3.9534969329833984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNCC(F)(F)C(F)(F)C(F)(F)C[NH2+]CCCC",
        "std_free_energy": -7.4282073974609375,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCC[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]CCCC",
        "std_free_energy": -7.639517307281494,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]