[
  {
    "molid": "mol13458",
    "smiles": "O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1",
        "std_free_energy": -2.9061262607574463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-c2n[nH+]n[nH]2)c1",
        "std_free_energy": 14.879451751708984,
        "relative_population": 0.26621826960781036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-c2nn[nH+][nH]2)c1",
        "std_free_energy": 16.195154190063477,
        "relative_population": 0.07142258218099772
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-c2[nH]nn[nH+]2)c1",
        "std_free_energy": 13.967960357666016,
        "relative_population": 0.6623591482111919
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1",
        "std_free_energy": -10.862825393676758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]