[
  {
    "molid": "mol20571",
    "smiles": "N=C(N)N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)N[N+](=O)[O-]",
        "std_free_energy": -5.049043655395508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])N[N+](=O)[O-]",
        "std_free_energy": 0.04905089735984802,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[N-]=C(N)N[N+](=O)[O-]",
        "std_free_energy": -2.5982937812805176,
        "relative_population": 0.06505813509824658
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(N)[N-][N+](=O)[O-]",
        "std_free_energy": -5.2634968757629395,
        "relative_population": 0.9349418649017534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]