[
  {
    "molid": "mol867",
    "smiles": "CCNCCC(=O)C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCCC(=O)C(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.1358699798583984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]CCC(=O)C(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.019411087036133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]