[
  {
    "molid": "mol4105",
    "smiles": "c1ccc(CC2=NCCCN2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CC2=NCCCN2)cc1",
        "std_free_energy": 0.49713313579559326,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc([CH-]C2=NCCCN2)cc1",
        "std_free_energy": 9.933815002441406,
        "relative_population": 0.8937616587652829
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "c1ccc(CC2=NCCC[N-]2)cc1",
        "std_free_energy": 12.063569068908691,
        "relative_population": 0.1062383412347171
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]