[
  {
    "molid": "mol26455",
    "smiles": "NC(O)Cc1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](O)Cc1c[n-]c2ccccc12",
        "std_free_energy": 13.357775688171387,
        "relative_population": 0.421095393451698
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H]([O-])Cc1c[nH]c2ccccc12",
        "std_free_energy": 13.039497375488281,
        "relative_population": 0.578904606548302
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H]([O-])Cc1c[n-]c2ccccc12",
        "std_free_energy": 15.046773910522461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 16.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]