[
  {
    "molid": "mol16137",
    "smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1",
        "std_free_energy": -4.415910243988037,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC[NH+]1CCN(C)CC1",
        "std_free_energy": -7.678624629974365,
        "relative_population": 0.43431962403053237
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CC[NH+](C)CC1",
        "std_free_energy": -7.797344207763672,
        "relative_population": 0.48906739483915995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]