[
  {
    "molid": "mol15819",
    "smiles": "c1ccc(-c2ccc3nccn3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc3nccn3n2)cc1",
        "std_free_energy": -6.653202533721924,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3[nH+]ccn3n2)cc1",
        "std_free_energy": -2.21160626411438,
        "relative_population": 0.6991655173500203
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3nccn3[nH+]2)cc1",
        "std_free_energy": -1.368278980255127,
        "relative_population": 0.30083448264997975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]