[
  {
    "molid": "mol4750",
    "smiles": "CCN1CCNc2c(C)nc(Cl)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCNc2c(C)nc(Cl)nc21",
        "std_free_energy": -7.455689430236816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1CCNc2c(C)nc(Cl)[nH+]c21",
        "std_free_energy": 2.5719680786132812,
        "relative_population": 0.12552855160107565
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+]1CCNc2c(C)nc(Cl)nc21",
        "std_free_energy": 1.2903417348861694,
        "relative_population": 0.45221583603986
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN1CC[NH2+]c2c(C)nc(Cl)nc21",
        "std_free_energy": 1.9734305143356323,
        "relative_population": 0.22839367843004874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN1CCNc2c1nc(Cl)[nH+]c2C",
        "std_free_energy": 2.137355089187622,
        "relative_population": 0.19386193392901563
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]