[
  {
    "molid": "mol31436",
    "smiles": "O=C(NO)c1cccc(C(=O)NO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NO)c1cccc(C(=O)NO)n1",
        "std_free_energy": -6.633286952972412,
        "relative_population": 0.9999995624385992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NO)c1cccc(C(=O)NO)[nH+]1",
        "std_free_energy": 6.565384387969971,
        "relative_population": 0.9909466225634819
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]O)c1cccc(C(=O)NO)n1",
        "std_free_energy": -2.864488363265991,
        "relative_population": 0.3301821921305652
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(N[O-])c1cccc(C(=O)NO)n1",
        "std_free_energy": -3.5718421936035156,
        "relative_population": 0.6698129068043857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]