[
  {
    "molid": "mol14317",
    "smiles": "O=C(O)C(CO)NCc1ccccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O",
        "std_free_energy": -12.08121109008789,
        "relative_population": 0.9999272055858727
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H](CO)[NH2+]Cc1ccccc1O",
        "std_free_energy": -1.474399447441101,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-]",
        "std_free_energy": -5.669139862060547,
        "relative_population": 0.1054727086362215
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](CO)NCc1ccccc1O",
        "std_free_energy": -7.806795120239258,
        "relative_population": 0.894359206734929
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](CO)NCc1ccccc1[O-]",
        "std_free_energy": 1.441530704498291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2200003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.22000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]