[
  {
    "molid": "mol12643",
    "smiles": "O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1",
        "std_free_energy": -6.774747848510742,
        "relative_population": 0.9962077832310874
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CCC[C@H](C(=O)O)[NH2+]1",
        "std_free_energy": 3.2909679412841797,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1",
        "std_free_energy": -14.55827522277832,
        "relative_population": 0.9997652435366349
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])N1",
        "std_free_energy": -5.8739423751831055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]