[
  {
    "molid": "mol18204",
    "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(Cc2ccncc2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](Cc2ccncc2)CC1",
        "std_free_energy": -8.634058952331543,
        "relative_population": 0.9123362171020682
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(Cc2cc[nH+]cc2)CC1",
        "std_free_energy": -6.291559219360352,
        "relative_population": 0.0876637828979318
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](Cc2cc[nH+]cc2)CC1",
        "std_free_energy": -0.24261552095413208,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]