[
  {
    "molid": "mol26645",
    "smiles": "c1ccc2c(c1)c1ccccc1c1[nH]cnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)c1ccccc1c1[nH]cnc21",
        "std_free_energy": -6.081831932067871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)c1ccccc1c1[nH+]c[nH]c21",
        "std_free_energy": -3.5473830699920654,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc2c(c1)c1ccccc1c1[n-]cnc21",
        "std_free_energy": 7.156294345855713,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]