[
  {
    "molid": "mol13823",
    "smiles": "Cn1ccc(=NN)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(=NN)c2ccccc21",
        "std_free_energy": -0.4795261025428772,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc(=N[NH3+])c2ccccc21",
        "std_free_energy": -8.660453796386719,
        "relative_population": 0.2711964646991456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(=[NH+]N)c2ccccc21",
        "std_free_energy": -9.649014472961426,
        "relative_population": 0.7288035353008544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]