[
  {
    "molid": "mol1677",
    "smiles": "CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1",
        "std_free_energy": -8.188969612121582,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC(CC)C[NH+](CC[N+]1(C)CCCCC1)c1ccccc1",
        "std_free_energy": -0.050432413816452026,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]