[
  {
    "molid": "mol19442",
    "smiles": "O=C(O)[C@H]1CNCC[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1C[NH2+]CC[C@H]1O",
        "std_free_energy": -12.289031982421875,
        "relative_population": 0.9999876269568453
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1C[NH2+]CC[C@H]1O",
        "std_free_energy": -4.396489143371582,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CNCC[C@H]1O",
        "std_free_energy": -4.015203952789307,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]