[
  {
    "molid": "mol7190",
    "smiles": "CCCCNc1nccc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nccc(C)n1",
        "std_free_energy": -6.945574760437012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1nccc(C)[nH+]1",
        "std_free_energy": -2.4477343559265137,
        "relative_population": 0.385494171188052
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)cc[nH+]1",
        "std_free_energy": -2.2158472537994385,
        "relative_population": 0.3057106207314903
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nccc(C)n1",
        "std_free_energy": -2.225886583328247,
        "relative_population": 0.3087952080804577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]