[
  {
    "molid": "mol2747",
    "smiles": "C=CCO/N=C(\\CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCO/N=C(\\CCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O",
        "std_free_energy": -5.62149715423584,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C=CCO/N=C(\\CCC)[C-]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O",
        "std_free_energy": -7.155493259429932,
        "relative_population": 0.9999926741527935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]