[
  {
    "molid": "mol31404",
    "smiles": "CC(C)CC(N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](N)C(=O)NO",
        "std_free_energy": -5.559475898742676,
        "relative_population": 0.9558980019347274
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -7.31298828125,
        "relative_population": 0.9995589887732675
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H](N)C(=O)[N-]O",
        "std_free_energy": 1.6994929313659668,
        "relative_population": 0.45576633195567506
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)C[C@H](N)C(=O)N[O-]",
        "std_free_energy": 1.522094488143921,
        "relative_population": 0.5442336680443248
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]