[
  {
    "molid": "mol28034",
    "smiles": "N#CCCNC(=N)N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCCNC(=N)N[N+](=O)[O-]",
        "std_free_energy": -5.052022933959961,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CCCNC(=N)[N-][N+](=O)[O-]",
        "std_free_energy": -6.198441505432129,
        "relative_population": 0.8547414968042834
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N#CCCNC(=[N-])N[N+](=O)[O-]",
        "std_free_energy": -4.4131646156311035,
        "relative_population": 0.14338340417944093
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]