[
  {
    "molid": "mol11084",
    "smiles": "CN(C)Cc1cc(O)c(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1cc(O)c(O)c(O)c1",
        "std_free_energy": -3.910289764404297,
        "relative_population": 0.3235471111075645
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc([O-])c(O)c(O)c1",
        "std_free_energy": -3.7653398513793945,
        "relative_population": 0.2798894824460844
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc(O)c([O-])c(O)c1",
        "std_free_energy": -4.113780975341797,
        "relative_population": 0.3965634064463511
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1cc(O)c(O)c(O)c1",
        "std_free_energy": -9.641744613647461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]