[
  {
    "molid": "mol3454",
    "smiles": "Oc1ccc(C(O)CNc2ccccc2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc([C@@H](O)CNc2ccccc2)cc1O",
        "std_free_energy": -6.79531717300415,
        "relative_population": 0.9999195455474484
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc([C@@H](O)CNc2ccccc2)ccc1O",
        "std_free_energy": -0.15973538160324097,
        "relative_population": 0.45966283738558267
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1O",
        "std_free_energy": -0.32138878107070923,
        "relative_population": 0.5403119500267858
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1[O-]",
        "std_free_energy": 11.242287635803223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]