[
  {
    "molid": "mol5256",
    "smiles": "CNc1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]c1ccccc1C(=O)[O-]",
        "std_free_energy": -7.4500579833984375,
        "relative_population": 0.8898400637394834
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1ccccc1C(=O)O",
        "std_free_energy": -5.360949516296387,
        "relative_population": 0.11015993626051661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccccc1C(=O)O",
        "std_free_energy": 3.1608328819274902,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ccccc1C(=O)[O-]",
        "std_free_energy": -7.870298385620117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]