[
  {
    "molid": "mol26760",
    "smiles": "CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12",
        "std_free_energy": -2.5338594913482666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -9.892557144165039,
        "relative_population": 0.6734010316532281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCCCCCCC[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -9.168949127197266,
        "relative_population": 0.32659896834677193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]