[
  {
    "molid": "mol20403",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl",
        "std_free_energy": -4.300771713256836,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1Cl",
        "std_free_energy": -5.684948444366455,
        "relative_population": 0.06696841947807435
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl",
        "std_free_energy": -8.290433883666992,
        "relative_population": 0.9066047669066292
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]