[
  {
    "molid": "mol14177",
    "smiles": "COc1ccc(CN)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN)cc1N",
        "std_free_energy": -1.5814763307571411,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[NH3+])cc1N",
        "std_free_energy": -9.275466918945312,
        "relative_population": 0.9740546962244111
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C[NH3+])cc1[NH3+]",
        "std_free_energy": -3.9023561477661133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.7700005,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]