[
  {
    "molid": "mol20348",
    "smiles": "O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO",
        "std_free_energy": -5.871574401855469,
        "relative_population": 0.9558277221362399
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=C/c1ccc(C[NH+](CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO",
        "std_free_energy": -7.688658714294434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]