[
  {
    "molid": "mol5046",
    "smiles": "c1ccc2c(c1)cnc1ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)cnc1ncccc12",
        "std_free_energy": -6.892049789428711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)c[nH+]c1ncccc12",
        "std_free_energy": -0.5346790552139282,
        "relative_population": 0.4755717103522036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)cnc1[nH+]cccc12",
        "std_free_energy": -0.6324700713157654,
        "relative_population": 0.5244282896477964
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]