[
  {
    "molid": "mol13218",
    "smiles": "Cc1ccccc1NN=C(C#N)C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1NN=C(C#N)C#N",
        "std_free_energy": -4.911688327789307,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1N[NH+]=C(C#N)C#N",
        "std_free_energy": 12.92960262298584,
        "relative_population": 0.6001618128444567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH2+]N=C(C#N)C#N",
        "std_free_energy": 13.335741996765137,
        "relative_population": 0.39983818715554337
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1[N-]N=C(C#N)C#N",
        "std_free_energy": -4.599180221557617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.83999997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]