[
  {
    "molid": "mol16899",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -0.4773254990577698,
        "relative_population": 0.05837367831455312
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -2.317906618118286,
        "relative_population": 0.36776575254795324
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.760728359222412,
        "relative_population": 0.5726461201726495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.687251091003418,
        "relative_population": 0.2782724824215606
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -8.682848930358887,
        "relative_population": 0.27705017462255904
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O",
        "std_free_energy": -9.118476867675781,
        "relative_population": 0.4283011471179865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]