[
  {
    "molid": "mol28023",
    "smiles": "C#CCNC(=N)N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCNC(=N)N[N+](=O)[O-]",
        "std_free_energy": -5.688249588012695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C#CCNC(=[N-])N[N+](=O)[O-]",
        "std_free_energy": -2.578646183013916,
        "relative_population": 0.0618678946538606
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C#CCNC(=N)[N-][N+](=O)[O-]",
        "std_free_energy": -5.2966227531433105,
        "relative_population": 0.9372761448890259
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]