[
  {
    "molid": "mol2808",
    "smiles": "CCN(CC)c1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ncnc2c1cnn2C",
        "std_free_energy": -7.42687463760376,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.682928204536438,
        "relative_population": 0.3132186756785246
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ncnc2c1c[nH+]n2C",
        "std_free_energy": 0.31356900930404663,
        "relative_population": 0.11563103361665542
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc[nH+]c2c1cnn2C",
        "std_free_energy": -0.43612349033355713,
        "relative_population": 0.24471563836900798
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ncnc2c1cnn2C",
        "std_free_energy": -0.7242563962936401,
        "relative_population": 0.326434652335812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]