[
  {
    "molid": "mol8001",
    "smiles": "Nc1cc(N)c2cccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N)c2cccnc2n1",
        "std_free_energy": -5.10957670211792,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])nc2ncccc12",
        "std_free_energy": -6.970419883728027,
        "relative_population": 0.13702935036811156
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(N)c2cccnc2[nH+]1",
        "std_free_energy": -7.368875026702881,
        "relative_population": 0.2041082074965637
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)c2ccc[nH+]c2n1",
        "std_free_energy": -7.741614818572998,
        "relative_population": 0.2963052206777246
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c2cccnc2n1",
        "std_free_energy": -7.94340705871582,
        "relative_population": 0.3625572214576002
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]