[
  {
    "molid": "mol16094",
    "smiles": "O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1",
        "std_free_energy": -4.294849872589111,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1sc2cc(CCCF)ccc2n1CC[NH+]1CCCCCC1",
        "std_free_energy": -7.756884574890137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]