[
  {
    "molid": "mol20346",
    "smiles": "CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)N[O-])cc1",
        "std_free_energy": -3.381160259246826,
        "relative_population": 0.18314092546840086
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1",
        "std_free_energy": -4.876370906829834,
        "relative_population": 0.8168590745315991
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1",
        "std_free_energy": -8.895936965942383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]