[
  {
    "molid": "mol25568",
    "smiles": "O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1",
        "std_free_energy": -2.0557613372802734,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1",
        "std_free_energy": -9.349488258361816,
        "relative_population": 0.959388870485692
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1n[n-]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1",
        "std_free_energy": 1.6694387197494507,
        "relative_population": 0.10186918827454289
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[n-]2)n1",
        "std_free_energy": -0.5071874856948853,
        "relative_population": 0.8981308117254571
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]