[
  {
    "molid": "mol18695",
    "smiles": "O=S(=O)(O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -11.703753471374512,
        "relative_population": 0.778583485900088
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.44609260559082,
        "relative_population": 0.22136553931484756
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -7.908015251159668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]