[
  {
    "molid": "mol29572",
    "smiles": "c1ccc2c(c1)CCCC2C1=NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)CCC[C@@H]2C1=NCCN1",
        "std_free_energy": 0.04454972594976425,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CCC[C@@H]2C1=[NH+]CCN1",
        "std_free_energy": -9.191235542297363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.645,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]