[
  {
    "molid": "mol13459",
    "smiles": "O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -2.736659526824951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 15.346990585327148,
        "relative_population": 0.29610064871616504
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-c2nn[nH+][nH]2)cc1",
        "std_free_energy": 16.45309066772461,
        "relative_population": 0.09796392940058492
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 14.630916595458984,
        "relative_population": 0.60593542188325
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-c2[nH]n[nH+][nH+]2)cc1",
        "std_free_energy": 20.97274398803711,
        "relative_population": 0.3159989811527274
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-c2n[nH+][nH+][nH]2)cc1",
        "std_free_energy": 20.77703857421875,
        "relative_population": 0.38430803411722114
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-c2[nH][nH+]n[nH+]2)cc1",
        "std_free_energy": 21.025724411010742,
        "relative_population": 0.29969298473005146
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -10.87231731414795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.07999992370605,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]