[
  {
    "molid": "mol31948",
    "smiles": "CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -2.9625768661499023,
        "relative_population": 0.0814715008909689
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -4.3941731452941895,
        "relative_population": 0.3409887739993471
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -4.9210286140441895,
        "relative_population": 0.5774980262658206
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(CC[NH2+]CCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1",
        "std_free_energy": -6.639622688293457,
        "relative_population": 0.9669312674005105
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]