[
  {
    "molid": "mol4810",
    "smiles": "NNc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ncnc2nccnc12",
        "std_free_energy": -6.183292388916016,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1ncnc2ncc[nH+]c12",
        "std_free_energy": -3.9474716186523438,
        "relative_population": 0.2628516047041172
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NNc1[nH+]cnc2nccnc12",
        "std_free_energy": -3.5749592781066895,
        "relative_population": 0.18110505761959167
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NNc1ncnc2[nH+]ccnc12",
        "std_free_energy": -4.149528503417969,
        "relative_population": 0.32170871265023165
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "NNc1nc[nH+]c2nccnc12",
        "std_free_energy": -3.4784696102142334,
        "relative_population": 0.1644468838980744
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]