[
  {
    "molid": "mol13676",
    "smiles": "Cn1ncnc1/N=N/O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1ncnc1/N=N/O",
        "std_free_energy": -3.8293583393096924,
        "relative_population": 0.999917800132234
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]cnc1/N=N/O",
        "std_free_energy": 8.248368263244629,
        "relative_population": 0.06859651674135912
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncnc1/N=[NH+]/O",
        "std_free_energy": 6.035733222961426,
        "relative_population": 0.6269562724932803
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nc[nH+]c1/N=N/O",
        "std_free_energy": 6.758152008056641,
        "relative_population": 0.3044351256095233
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]