[
  {
    "molid": "mol19711",
    "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1",
        "std_free_energy": -4.406721115112305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)cc[nH+]1)c1ccc2ccccc2c1",
        "std_free_energy": -6.10902214050293,
        "relative_population": 0.059133745624815146
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCC[NH2+]C2)CNC3=O)ccn1)c1ccc2ccccc2c1",
        "std_free_energy": -8.876021385192871,
        "relative_population": 0.9408662543751849
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]