[
  {
    "molid": "mol13679",
    "smiles": "Nc1ncc([N+](=O)[O-])s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc([N+](=O)[O-])s1",
        "std_free_energy": -7.2922821044921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc([N+](=O)[O-])s1",
        "std_free_energy": 7.141430854797363,
        "relative_population": 0.5166890591019087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc([N+](=O)[O-])s1",
        "std_free_energy": 7.208211898803711,
        "relative_population": 0.4833109408980914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.61000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.610000014305115,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]