[
  {
    "molid": "mol18019",
    "smiles": "N#CCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12",
        "std_free_energy": -6.854228973388672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCc1c(C(F)(F)F)[nH+]c2c(OCc3ccccc3)cccn12",
        "std_free_energy": 4.184215068817139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]