[
  {
    "molid": "mol24648",
    "smiles": "NC1(c2ccccc2)CC1(F)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1",
        "std_free_energy": -4.703313827514648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1",
        "std_free_energy": -5.027091026306152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]