[
  {
    "molid": "mol8046",
    "smiles": "NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1",
        "std_free_energy": -4.3483662605285645,
        "relative_population": 0.21821504513862425
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1",
        "std_free_energy": -4.505188941955566,
        "relative_population": 0.2552653783934993
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1",
        "std_free_energy": -5.228043556213379,
        "relative_population": 0.5259248426569925
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1",
        "std_free_energy": -0.7671918869018555,
        "relative_population": 0.9968577633630485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]