[
  {
    "molid": "mol143",
    "smiles": "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1",
        "std_free_energy": -2.1487350463867188,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1",
        "std_free_energy": -9.066509246826172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]