[
  {
    "molid": "mol13461",
    "smiles": "O=[N+]([O-])c1ccccc1-c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccccc1-c1nnn[nH]1",
        "std_free_energy": -2.6945178508758545,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1-c1[nH]nn[nH+]1",
        "std_free_energy": 15.2269287109375,
        "relative_population": 0.4426926246201024
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1-c1nn[nH+][nH]1",
        "std_free_energy": 16.486175537109375,
        "relative_population": 0.12566615830233258
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1-c1n[nH+]n[nH]1",
        "std_free_energy": 15.252209663391113,
        "relative_population": 0.43164121707756514
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccccc1-c1nnn[n-]1",
        "std_free_energy": -11.252996444702148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.98000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]