[
  {
    "molid": "mol3192",
    "smiles": "CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -7.589497089385986,
        "relative_population": 0.5234982591343718
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1",
        "std_free_energy": -7.495434761047363,
        "relative_population": 0.47650174086562824
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1",
        "std_free_energy": -10.34671401977539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]