[
  {
    "molid": "mol5260",
    "smiles": "CNc1cccc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cccc(C(=O)O)c1",
        "std_free_energy": -4.4545745849609375,
        "relative_population": 0.33990871104231474
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]c1cccc(C(=O)[O-])c1",
        "std_free_energy": -5.1182756423950195,
        "relative_population": 0.6600912889576853
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cccc(C(=O)O)c1",
        "std_free_energy": 2.4393043518066406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cccc(C(=O)[O-])c1",
        "std_free_energy": -8.99191665649414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]