[
  {
    "molid": "mol383",
    "smiles": "Nc1c2c(nc3ccccc13)-c1ccccc1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2c(nc3ccccc13)-c1ccccc1CC2",
        "std_free_energy": -4.153675556182861,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2c(nc3ccccc13)-c1ccccc1CC2",
        "std_free_energy": -8.208807945251465,
        "relative_population": 0.4858583983218167
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2c([nH+]c3ccccc13)-c1ccccc1CC2",
        "std_free_energy": -8.265389442443848,
        "relative_population": 0.5141416016781832
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]