[
  {
    "molid": "mol12851",
    "smiles": "Cn1c(=NN)sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=NN)sc2ccccc21",
        "std_free_energy": -5.078577995300293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=N[NH3+])sc2ccccc21",
        "std_free_energy": -2.6088976860046387,
        "relative_population": 0.24186354757318376
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=[NH+]N)sc2ccccc21",
        "std_free_energy": -3.751387357711792,
        "relative_population": 0.7581364524268163
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]