[
  {
    "molid": "mol18445",
    "smiles": "Nc1cc(N2CCc3ccccc3C2)nc2c1CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N2CCc3ccccc3C2)nc2c1CCC2",
        "std_free_energy": -3.4772284030914307,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH+]2CCc3ccccc3C2)nc2c1CCC2",
        "std_free_energy": -8.203084945678711,
        "relative_population": 0.26054841683123464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(N2CCc3ccccc3C2)nc2c1CCC2",
        "std_free_energy": -8.168352127075195,
        "relative_population": 0.25165419082623
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N2CCc3ccccc3C2)[nH+]c2c1CCC2",
        "std_free_energy": -8.830196380615234,
        "relative_population": 0.48779739234253533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]