[
  {
    "molid": "mol17628",
    "smiles": "C[C@]12N[C@H](Cc3ccccc31)c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]12N[C@H](Cc3ccccc31)c1ccccc12",
        "std_free_energy": -3.6582088470458984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12",
        "std_free_energy": -7.178095817565918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]