[
  {
    "molid": "mol8824",
    "smiles": "NNc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc(C(=O)O)cc1",
        "std_free_energy": -4.080231666564941,
        "relative_population": 0.19445252356320977
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[NH2+]c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -4.352949142456055,
        "relative_population": 0.2554190460833844
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]Nc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -5.120195388793945,
        "relative_population": 0.5501284303534059
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc(C(=O)O)cc1",
        "std_free_energy": 1.1337167024612427,
        "relative_population": 0.8312402660430644
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc(C(=O)O)cc1",
        "std_free_energy": 2.8060102462768555,
        "relative_population": 0.15612006178451673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]