[
  {
    "molid": "mol6548",
    "smiles": "C(=C/c1ccncc1)\\c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=C/c1ccncc1)\\c1ccncc1",
        "std_free_energy": -5.013876914978027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=C/c1cc[nH+]cc1)\\c1ccncc1",
        "std_free_energy": -3.6903324127197266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]