[
  {
    "molid": "mol18459",
    "smiles": "Cc1cc(NCCO)cc(N2CCc3ccccc3C2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(NCCO)cc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -3.4703097343444824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]CCO)cc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -8.101224899291992,
        "relative_population": 0.18864448508453036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(NCCO)cc([NH+]2CCc3ccccc3C2)n1",
        "std_free_energy": -8.555039405822754,
        "relative_population": 0.29698413472174395
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(NCCO)cc(N2CCc3ccccc3C2)[nH+]1",
        "std_free_energy": -9.1043062210083,
        "relative_population": 0.5143713801937256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]