[
  {
    "molid": "mol33615",
    "smiles": "Nc1ccc2c(c1)[N]C(Cc1ccccc1)=N2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c(Cc3ccccc3)[nH]c2c1",
        "std_free_energy": -6.4945783615112305,
        "relative_population": 0.8455799181939302
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nc(Cc3ccccc3)[nH]c2c1",
        "std_free_energy": -4.794232368469238,
        "relative_population": 0.1544200818060699
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2[nH+]c(Cc3ccccc3)[nH]c2c1",
        "std_free_energy": 1.8083943128585815,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]