[
  {
    "molid": "mol15769",
    "smiles": "O=C(/C=C1/C=CC=CN1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C1/C=CC=CN1)c1ccccc1",
        "std_free_energy": -6.059020519256592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=C1/C=CC=C[NH2+]1)c1ccccc1",
        "std_free_energy": 0.45374566316604614,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]