[
  {
    "molid": "mol19879",
    "smiles": "CC(C)NCC(O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1ccc(-c2[nH]cc(C(C)C)[nH+]2)cc1",
        "std_free_energy": -7.369610786437988,
        "relative_population": 0.18740744959496294
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1",
        "std_free_energy": -8.836555480957031,
        "relative_population": 0.8125925504050371
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc(C(C)C)[nH+]2)cc1",
        "std_free_energy": -8.492650032043457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]