[
  {
    "molid": "mol6107",
    "smiles": "NCC(O)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C[C@H](O)c1ccccc1[O-]",
        "std_free_energy": -3.4180617332458496,
        "relative_population": 0.32977333732170144
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC[C@H](O)c1ccccc1O",
        "std_free_energy": -4.127272129058838,
        "relative_population": 0.6702266626782986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@H](O)c1ccccc1[O-]",
        "std_free_energy": 4.41383171081543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]