[
  {
    "molid": "mol20404",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F",
        "std_free_energy": -4.132500648498535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1F",
        "std_free_energy": -5.550493240356445,
        "relative_population": 0.05796126283257964
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1F",
        "std_free_energy": -8.32103443145752,
        "relative_population": 0.9254833081142175
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]