[
  {
    "molid": "mol7116",
    "smiles": "COc1ncc(-c2ccc(N)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc(-c2ccc(N)cc2)cn1",
        "std_free_energy": -7.553994178771973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncc(-c2ccc(N)cc2)c[nH+]1",
        "std_free_energy": 0.9133245348930359,
        "relative_population": 0.23472109191810991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc(-c2ccc([NH3+])cc2)cn1",
        "std_free_energy": -0.2685178518295288,
        "relative_population": 0.7652789080818901
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]