[
  {
    "molid": "mol13217",
    "smiles": "Cc1ccc(NN=C(C#N)C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NN=C(C#N)C#N)cc1",
        "std_free_energy": -5.050866603851318,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N[NH+]=C(C#N)C#N)cc1",
        "std_free_energy": 12.717933654785156,
        "relative_population": 0.5932687402413331
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]N=C(C#N)C#N)cc1",
        "std_free_energy": 13.095428466796875,
        "relative_population": 0.4067312597586668
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([N-]N=C(C#N)C#N)cc1",
        "std_free_energy": -4.510073661804199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.82999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]