[
  {
    "molid": "mol31401",
    "smiles": "O=C(Cc1c[nH]cn1)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1c[nH]cn1)NO",
        "std_free_energy": -6.00274133682251,
        "relative_population": 0.9573687415243687
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1c[nH]c[nH+]1)NO",
        "std_free_energy": -6.401607513427734,
        "relative_population": 0.9953194632910394
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Cc1c[nH]cn1)N[O-]",
        "std_free_energy": 0.4640573263168335,
        "relative_population": 0.760040241564699
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(Cc1c[nH]cn1)[N-]O",
        "std_free_energy": 1.6653389930725098,
        "relative_population": 0.2286265107222135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]