[
  {
    "molid": "mol3978",
    "smiles": "COC(=O)c1nccnc1C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1nccnc1C(=O)OC",
        "std_free_energy": -6.7342071533203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1ncc[nH+]c1C(=O)OC",
        "std_free_energy": 10.690719604492188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]