[
  {
    "molid": "mol4299",
    "smiles": "Nc1nnnn1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnnn1-c1ccc(Cl)cc1",
        "std_free_energy": -6.899928569793701,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]nnn1-c1ccc(Cl)cc1",
        "std_free_energy": 8.848014831542969,
        "relative_population": 0.0989786913046247
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nnnn1-c1ccc(Cl)cc1",
        "std_free_energy": 6.699469566345215,
        "relative_population": 0.8484828334434371
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.77999997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.779999971389771,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]