[
  {
    "molid": "mol18887",
    "smiles": "O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3",
        "std_free_energy": -4.435590744018555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)[NH2+]CC3",
        "std_free_energy": -6.474407196044922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]