[
  {
    "molid": "mol5762",
    "smiles": "CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1",
        "std_free_energy": -4.972782611846924,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2cc3ccc([NH+](CC)CC)cc3[o+]c2c1",
        "std_free_energy": 4.859584331512451,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]