[
  {
    "molid": "mol21831",
    "smiles": "CC1C(c2ccccc2)OC(O)(c2ccccc2)CN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1[C@H](c2ccccc2)O[C@](O)(c2ccccc2)CN1C",
        "std_free_energy": -5.242641925811768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1[C@H](c2ccccc2)O[C@](O)(c2ccccc2)C[NH+]1C",
        "std_free_energy": -6.810317039489746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]