[
  {
    "molid": "mol7596",
    "smiles": "Cn1nc(-c2ccccc2)sc1=Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(-c2ccccc2)sc1=Nc1ccccc1",
        "std_free_energy": -5.854902267456055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc(-c2ccccc2)sc1=[NH+]c1ccccc1",
        "std_free_energy": -2.518266439437866,
        "relative_population": 0.8723216856556912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]c(-c2ccccc2)sc1=Nc1ccccc1",
        "std_free_energy": -0.596622109413147,
        "relative_population": 0.12767831434430876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]