[
  {
    "molid": "mol20223",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1",
        "std_free_energy": -5.619768142700195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc([NH2+]c3c4ccccc4nc4ccccc34)cc2)cc1",
        "std_free_energy": -9.369397163391113,
        "relative_population": 0.37632043419801864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc34)cc2)cc1",
        "std_free_energy": -9.400276184082031,
        "relative_population": 0.3881221151058224
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1",
        "std_free_energy": -8.791242599487305,
        "relative_population": 0.21109039101245103
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]