[
  {
    "molid": "mol32300",
    "smiles": "C=C(C)C1CNC(C(=O)O)C1CC(=O)OC",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=C(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@H]1CC(=O)OC",
        "std_free_energy": -12.030827522277832,
        "relative_population": 0.999991617686055
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=C(C)[C@H]1C[NH2+][C@@H](C(=O)O)[C@H]1CC(=O)OC",
        "std_free_energy": -1.2317523956298828,
        "relative_population": 0.985446333153153
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C(C)[C@H]1CN[C@@H](C(=O)[O-])[C@H]1CC(=O)OC",
        "std_free_energy": -5.073524475097656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5200005,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]