[
  {
    "molid": "mol18201",
    "smiles": "Nc1ccc(N2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([NH+]2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1",
        "std_free_energy": -4.300289630889893,
        "relative_population": 0.731900946975182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(N2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1",
        "std_free_energy": -3.2960009574890137,
        "relative_population": 0.268099053024818
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc([NH+]2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1",
        "std_free_energy": 3.562502384185791,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]