[
  {
    "molid": "mol6425",
    "smiles": "CNc1cc(C(=O)O)nc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]c1cc(C(=O)[O-])nc(C(=O)O)c1",
        "std_free_energy": -4.227733135223389,
        "relative_population": 0.0686045505615292
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1",
        "std_free_energy": -6.83315896987915,
        "relative_population": 0.9286990184776952
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(C(=O)O)[nH+]c(C(=O)O)c1",
        "std_free_energy": 5.011469841003418,
        "relative_population": 0.7286661451192489
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(C(=O)O)nc(C(=O)O)c1",
        "std_free_energy": 6.001830577850342,
        "relative_population": 0.2706577012448512
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -13.396000862121582,
        "relative_population": 0.8413013427745537
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH2+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -11.70009994506836,
        "relative_population": 0.15432318287909233
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CNc1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -7.772199630737305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]