[
  {
    "molid": "mol15221",
    "smiles": "O=C(N/N=C/c1ccccc1)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N/N=C/c1ccccc1)c1ccncc1",
        "std_free_energy": -6.853995323181152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N/[NH+]=C/c1ccccc1)c1ccncc1",
        "std_free_energy": 1.5705370903015137,
        "relative_population": 0.3372656009254344
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N/N=C/c1ccccc1)c1cc[nH+]cc1",
        "std_free_energy": 0.8950335383415222,
        "relative_population": 0.6627343990745655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]