[
  {
    "molid": "mol16204",
    "smiles": "C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1",
        "std_free_energy": -3.394322156906128,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](C1=C(CC[NH+](C)C)Cc2ccccc21)c1cnccn1",
        "std_free_energy": -11.254195213317871,
        "relative_population": 0.9837937866915352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]