[
  {
    "molid": "mol18197",
    "smiles": "O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1",
        "std_free_energy": -4.7309136390686035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CC[NH+](c2ccncc2)CC1",
        "std_free_energy": -8.078147888183594,
        "relative_population": 0.4273479378636497
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2cc[nH+]cc2)CC1",
        "std_free_energy": -8.370827674865723,
        "relative_population": 0.5726520621363502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]