[
  {
    "molid": "mol6031",
    "smiles": "c1ccc(N(c2ccccc2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(N(c2ccccc2)c2ccccc2)cc1",
        "std_free_energy": -6.849143981933594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc([NH+](c2ccccc2)c2ccccc2)cc1",
        "std_free_energy": 5.7921905517578125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]