[
  {
    "molid": "mol4657",
    "smiles": "COc1ccc2c[n+]([O-])cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c[n+]([O-])cnc2c1",
        "std_free_energy": -6.882576942443848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c[n+](O)cnc2c1",
        "std_free_energy": 3.3004302978515625,
        "relative_population": 0.8957177901101803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c[n+]([O-])c[nH+]c2c1",
        "std_free_energy": 5.450954914093018,
        "relative_population": 0.10428220988981977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]