[
  {
    "molid": "mol14296",
    "smiles": "Cc1cccc(C)c1NN=C(C#N)C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1NN=C(C#N)C#N",
        "std_free_energy": -4.965256690979004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1[NH2+]N=C(C#N)C#N",
        "std_free_energy": 13.308445930480957,
        "relative_population": 0.4395739559207224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1N[NH+]=C(C#N)C#N",
        "std_free_energy": 13.06555461883545,
        "relative_population": 0.5604260440792775
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(C)c1[N-]N=C(C#N)C#N",
        "std_free_energy": -4.638657093048096,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.81999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]