[
  {
    "molid": "mol25110",
    "smiles": "Nc1ccc(/C=C/c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(/C=C/c2ccncc2)cc1",
        "std_free_energy": -5.065956115722656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(/C=C/c2cc[nH+]cc2)cc1",
        "std_free_energy": -3.970823287963867,
        "relative_population": 0.6854785421415808
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(/C=C/c2ccncc2)cc1",
        "std_free_energy": -3.191758394241333,
        "relative_population": 0.3145214578584193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]