[
  {
    "molid": "mol6206",
    "smiles": "CNCC(O)c1ccc(O)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C[C@H](O)c1ccc([O-])cc1OC",
        "std_free_energy": -3.347325325012207,
        "relative_population": 0.4884852864159337
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC[C@H](O)c1ccc(O)cc1OC",
        "std_free_energy": -3.393392324447632,
        "relative_population": 0.5115147135840663
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC[C@H](O)c1ccc([O-])cc1OC",
        "std_free_energy": 3.796708106994629,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]