[
  {
    "molid": "mol8047",
    "smiles": "NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1",
        "std_free_energy": -3.6917974948883057,
        "relative_population": 0.12502813325295337
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1",
        "std_free_energy": -3.216437578201294,
        "relative_population": 0.07772514809506637
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1",
        "std_free_energy": -4.439220428466797,
        "relative_population": 0.26400332864770437
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1",
        "std_free_energy": -4.718774795532227,
        "relative_population": 0.3491550450284838
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1",
        "std_free_energy": -4.071634292602539,
        "relative_population": 0.182796877198804
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1",
        "std_free_energy": -1.8986520767211914,
        "relative_population": 0.26850038985618424
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1",
        "std_free_energy": -2.8889129161834717,
        "relative_population": 0.7227860115487358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]