[
  {
    "molid": "mol29391",
    "smiles": "NC(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F",
        "std_free_energy": -10.644645690917969,
        "relative_population": 0.9998519089843151
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F",
        "std_free_energy": 1.6769286394119263,
        "relative_population": 0.9990460883128995
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F",
        "std_free_energy": -10.31612777709961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]