[
  {
    "molid": "mol4094",
    "smiles": "COc1nccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nccc(N)n1",
        "std_free_energy": -6.752120018005371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nccc(N)[nH+]1",
        "std_free_energy": -1.5969136953353882,
        "relative_population": 0.36593887116778007
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(N)cc[nH+]1",
        "std_free_energy": -1.4484601020812988,
        "relative_population": 0.3154539484221482
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nccc([NH3+])n1",
        "std_free_energy": -1.4584063291549683,
        "relative_population": 0.3186071804100718
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]