[
  {
    "molid": "mol29959",
    "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1",
        "std_free_energy": -6.403483867645264,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc3[nH+]c(-c4cccn4C)[nH]c3c2)cc1",
        "std_free_energy": -1.2867695093154907,
        "relative_population": 0.7775765843471478
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)[NH2+]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1",
        "std_free_energy": -0.035170212388038635,
        "relative_population": 0.2224234156528521
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1",
        "std_free_energy": -1.6717621088027954,
        "relative_population": 0.9759787227118423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]