[
  {
    "molid": "mol4930",
    "smiles": "c1ccc(Nc2ncnc3[nH]ncc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Nc2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -7.768331527709961,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1",
        "std_free_energy": -0.0683903843164444,
        "relative_population": 0.18031622559638869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1",
        "std_free_energy": 0.5975013375282288,
        "relative_population": 0.09264920727139721
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1",
        "std_free_energy": -0.8888664841651917,
        "relative_population": 0.4096029263971617
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1",
        "std_free_energy": -0.6339407563209534,
        "relative_population": 0.3174316407350525
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]