[
  {
    "molid": "mol6108",
    "smiles": "COc1cc(C(O)CN)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@H](O)CN)ccc1O",
        "std_free_energy": -3.7883353233337402,
        "relative_population": 0.6453680628564817
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc([C@H](O)C[NH3+])ccc1[O-]",
        "std_free_energy": -3.1895949840545654,
        "relative_population": 0.35463193714351837
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([C@H](O)CN)ccc1[O-]",
        "std_free_energy": 3.579002857208252,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]