[
  {
    "molid": "mol7082",
    "smiles": "Cc1cccc(Sc2cnc(N)nc2O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cccc(Sc2cnc(N)nc2O)c1",
        "std_free_energy": -6.995477676391602,
        "relative_population": 0.9999793524266843
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(Sc2cnc([NH3+])nc2O)c1",
        "std_free_energy": 2.6418187618255615,
        "relative_population": 0.4066156946655671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Sc2cnc(N)[nH+]c2O)c1",
        "std_free_energy": 2.8872125148773193,
        "relative_population": 0.31813465837723404
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(Sc2c[nH+]c(N)nc2O)c1",
        "std_free_energy": 3.032388925552368,
        "relative_population": 0.27514502890558334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]