[
  {
    "molid": "mol26647",
    "smiles": "NCCc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1c2ccccc2nc2ccccc12",
        "std_free_energy": -2.137363910675049,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1c2ccccc2nc2ccccc12",
        "std_free_energy": -8.446249961853027,
        "relative_population": 0.9410404995683309
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -5.676114559173584,
        "relative_population": 0.05895950043166907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]