[
  {
    "molid": "mol24276",
    "smiles": "NC(CO)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.5567100048065186,
        "relative_population": 0.2717840328558476
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.7024917602539062,
        "relative_population": 0.31443881474639807
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@@H](CO)c1ccc(O)c(O)c1",
        "std_free_energy": -3.977029800415039,
        "relative_population": 0.4137771523977543
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CO)c1ccc(O)c(O)c1",
        "std_free_energy": -9.424752235412598,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CO)c1ccc(O)c([O-])c1",
        "std_free_energy": 3.3424556255340576,
        "relative_population": 0.44794802267251926
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](CO)c1ccc([O-])c(O)c1",
        "std_free_energy": 3.13954758644104,
        "relative_population": 0.5487183268267231
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]