[
  {
    "molid": "mol20875",
    "smiles": "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1",
        "std_free_energy": -4.887206077575684,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1",
        "std_free_energy": -7.934286117553711,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[n-]c3ccccc3c2=O)CC1",
        "std_free_energy": 2.8902783393859863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]