[
  {
    "molid": "mol14458",
    "smiles": "O=C(O)C(CO)NCc1cc(Cl)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O",
        "std_free_energy": -11.317195892333984,
        "relative_population": 0.9998344010811618
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O",
        "std_free_energy": -0.5358511209487915,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]",
        "std_free_energy": -6.148972034454346,
        "relative_population": 0.15208710886750604
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1O",
        "std_free_energy": -7.867035865783691,
        "relative_population": 0.8476919240561858
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1[O-]",
        "std_free_energy": 1.1171936988830566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.94999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]