[
  {
    "molid": "mol13012",
    "smiles": "Cn1nnc(N[N+](=O)[O-])n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnc(N[N+](=O)[O-])n1",
        "std_free_energy": -0.8986942768096924,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1nnc([NH2+][N+](=O)[O-])n1",
        "std_free_energy": 3.081973075866699,
        "relative_population": 0.9999640518659981
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nnc([N-][N+](=O)[O-])n1",
        "std_free_energy": -12.780742645263672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.70000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]