[
  {
    "molid": "mol22489",
    "smiles": "C/C(=N\\O)C(=O)N[C@H](C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\O)C(=O)N[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -3.725939989089966,
        "relative_population": 0.970541548740918
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\O)C(=O)N[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": 7.412200450897217,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\O)C(=O)N[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -10.915095329284668,
        "relative_population": 0.9998381326354481
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])C(=O)N[C@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -2.534454345703125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]