[
  {
    "molid": "mol36022",
    "smiles": "Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O",
        "std_free_energy": -7.532942295074463,
        "relative_population": 0.587076567438407
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2ccncc2)c1O",
        "std_free_energy": -7.0206379890441895,
        "relative_population": 0.35172546554156847
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O",
        "std_free_energy": -1.3477352857589722,
        "relative_population": 0.9393968778131556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]