[
  {
    "molid": "mol37798",
    "smiles": "O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1",
        "std_free_energy": -5.800128936767578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1",
        "std_free_energy": -6.158077716827393,
        "relative_population": 0.9810862860036448
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]