[
  {
    "molid": "mol8007",
    "smiles": "Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12",
        "std_free_energy": -6.474762916564941,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)sc2nc(N)[nH+]c(N)c12",
        "std_free_energy": -1.4413200616836548,
        "relative_population": 0.24899749999784643
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)sc2nc(N)nc([NH3+])c12",
        "std_free_energy": -1.0972578525543213,
        "relative_population": 0.17651054985130402
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)sc2[nH+]c(N)nc(N)c12",
        "std_free_energy": -1.863898754119873,
        "relative_population": 0.37994311672303843
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(Cc2ccccc2)sc2nc([NH3+])nc(N)c12",
        "std_free_energy": -1.1945604085922241,
        "relative_population": 0.1945488334278111
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]