[
  {
    "molid": "mol8823",
    "smiles": "NNc1cccc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]Nc1cccc(C(=O)[O-])c1",
        "std_free_energy": -4.94547176361084,
        "relative_population": 0.5758226695279418
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NNc1cccc(C(=O)O)c1",
        "std_free_energy": -3.8160650730133057,
        "relative_population": 0.18612026621111585
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[NH2+]c1cccc(C(=O)[O-])c1",
        "std_free_energy": -4.062182426452637,
        "relative_population": 0.2380570642609424
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1cccc(C(=O)O)c1",
        "std_free_energy": 1.0236546993255615,
        "relative_population": 0.7956762157058255
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1cccc(C(=O)O)c1",
        "std_free_energy": 2.476024866104126,
        "relative_population": 0.18620015031619194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]