[
  {
    "molid": "mol14915",
    "smiles": "C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1",
        "std_free_energy": -2.9696173667907715,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1",
        "std_free_energy": -6.003711223602295,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0500002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.05000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]