[
  {
    "molid": "mol5177",
    "smiles": "CN1C=CCC1c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CC[C@H]1c1cccnc1",
        "std_free_energy": -5.324405670166016,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1C=CC[C@H]1c1cccnc1",
        "std_free_energy": -7.689704418182373,
        "relative_population": 0.98382773922465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]