[
  {
    "molid": "mol31414",
    "smiles": "N[C@@H](CCC(=O)NO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCC(=O)NO)C(=O)[O-]",
        "std_free_energy": -12.137754440307617,
        "relative_population": 0.9999866663655373
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCC(=O)NO)C(=O)O",
        "std_free_energy": -1.7747689485549927,
        "relative_population": 0.9908360125895033
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCC(=O)NO)C(=O)[O-]",
        "std_free_energy": -7.358129978179932,
        "relative_population": 0.7804361800680157
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-]",
        "std_free_energy": -6.089239597320557,
        "relative_population": 0.21941448963284532
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[O-])C(=O)[O-]",
        "std_free_energy": 1.485209584236145,
        "relative_population": 0.7576097952528119
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)[N-]O)C(=O)[O-]",
        "std_free_energy": 2.8038687705993652,
        "relative_population": 0.20265586308788572
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]