[
  {
    "molid": "mol31398",
    "smiles": "CC(O)C(N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@H](N)C(=O)NO",
        "std_free_energy": -6.37120246887207,
        "relative_population": 0.977976339001118
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](O)[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -6.404686450958252,
        "relative_population": 0.9989430578279694
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](O)[C@H](N)C(=O)N[O-]",
        "std_free_energy": 0.186800017952919,
        "relative_population": 0.5935976499458808
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](O)[C@H](N)C(=O)[N-]O",
        "std_free_energy": 0.566533625125885,
        "relative_population": 0.40604667891353624
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.885,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]