[
  {
    "molid": "mol20399",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC",
        "std_free_energy": -3.855281352996826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC",
        "std_free_energy": -8.53920841217041,
        "relative_population": 0.928305828479583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1OC",
        "std_free_energy": -5.686901569366455,
        "relative_population": 0.05357349193223117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]