[
  {
    "molid": "mol8345",
    "smiles": "C1=Nc2nn(Cc3ccccc3)nc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=Nc2nn(Cc3ccccc3)nc2CN1",
        "std_free_energy": -7.27302885055542,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=Nc2[nH+]n(Cc3ccccc3)nc2CN1",
        "std_free_energy": 1.7314441204071045,
        "relative_population": 0.2673042098381946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=Nc2nn(Cc3ccccc3)[nH+]c2CN1",
        "std_free_energy": 1.8606910705566406,
        "relative_population": 0.23489542670469132
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C1=[NH+]c2nn(Cc3ccccc3)nc2CN1",
        "std_free_energy": 1.1096323728561401,
        "relative_population": 0.4978003634571141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]