[
  {
    "molid": "mol15264",
    "smiles": "Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1",
        "std_free_energy": -4.556702136993408,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N[NH+]=C(C#N)C#N)c([N+](=O)[O-])c1",
        "std_free_energy": 13.286600112915039,
        "relative_population": 0.5521058218822794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]N=C(C#N)C#N)c([N+](=O)[O-])c1",
        "std_free_energy": 13.495782852172852,
        "relative_population": 0.4478941781177205
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([N-]N=C(C#N)C#N)c([N+](=O)[O-])c1",
        "std_free_energy": -5.500890731811523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.77999997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]