[
  {
    "molid": "mol17497",
    "smiles": "CC(C)NC[C@H](O)COc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc([O-])cc1",
        "std_free_energy": -3.0734670162200928,
        "relative_population": 0.5685398640621288
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)COc1ccc(O)cc1",
        "std_free_energy": -2.7975707054138184,
        "relative_population": 0.4314601359378712
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1",
        "std_free_energy": -9.616783142089844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]