[
  {
    "molid": "mol14545",
    "smiles": "COc1ccc(Nc2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Nc2ccc(N)cc2)cc1",
        "std_free_energy": -4.828880310058594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]c2ccc(N)cc2)cc1",
        "std_free_energy": -1.4624742269515991,
        "relative_population": 0.1070732976675499
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Nc2ccc([NH3+])cc2)cc1",
        "std_free_energy": -3.583465099334717,
        "relative_population": 0.8929267023324501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]