[
  {
    "molid": "mol15526",
    "smiles": "Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1",
        "std_free_energy": -5.7261762619018555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nc(/C=C/c3ccccc3)ccc2c1",
        "std_free_energy": -2.528386354446411,
        "relative_population": 0.4119125004240255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c(/C=C/c3ccccc3)ccc2c1",
        "std_free_energy": -2.884451150894165,
        "relative_population": 0.5880874995759745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]