[
  {
    "molid": "mol257",
    "smiles": "OC(CNCc1ccccc1)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H](CNCc1ccccc1)C(F)(F)F",
        "std_free_energy": -4.757169723510742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H](C[NH2+]Cc1ccccc1)C(F)(F)F",
        "std_free_energy": -7.503683090209961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]