[
  {
    "molid": "mol14599",
    "smiles": "COc1ccc(/N=N/c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/N=N/c2ccncc2)cc1",
        "std_free_energy": -5.898437023162842,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/N=[NH+]/c2ccncc2)cc1",
        "std_free_energy": -0.6121407747268677,
        "relative_population": 0.29183898835832867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/N=N/c2cc[nH+]cc2)cc1",
        "std_free_energy": -1.498610019683838,
        "relative_population": 0.7081610116416713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]