[
  {
    "molid": "mol2749",
    "smiles": "CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=N/OCC)C(=O)C2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C",
        "std_free_energy": -5.705791473388672,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCC(=O)c1c(C)cc(C)c(C2CC(=O)[C-](/C(CC)=N/OCC)C(=O)C2)c1C",
        "std_free_energy": -3.920818328857422,
        "relative_population": 0.99938173395359
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]