[
  {
    "molid": "mol18200",
    "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1",
        "std_free_energy": -4.727936267852783,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ccncc2)CC1",
        "std_free_energy": -8.026479721069336,
        "relative_population": 0.397137161547216
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2cc[nH+]cc2)CC1",
        "std_free_energy": -8.443887710571289,
        "relative_population": 0.602862838452784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]