[
  {
    "molid": "mol4360",
    "smiles": "COc1cc(N)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c2ncccc2c1",
        "std_free_energy": -6.753630638122559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH3+])c2ncccc2c1",
        "std_free_energy": -0.7670523524284363,
        "relative_population": 0.49325079488926427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)c2[nH+]cccc2c1",
        "std_free_energy": -0.7940508127212524,
        "relative_population": 0.5067492051107358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]