[
  {
    "molid": "mol19444",
    "smiles": "O=C(O)[C@@H]1CCNC[C@H]1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CC[NH2+]C[C@H]1O",
        "std_free_energy": -11.623900413513184,
        "relative_population": 0.9999677552409652
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CC[NH2+]C[C@H]1O",
        "std_free_energy": -4.544442176818848,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCNC[C@H]1O",
        "std_free_energy": -4.363556861877441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]