[
  {
    "molid": "mol26011",
    "smiles": "O=C(O)Cn1nnnc1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnnc1-c1ccc(Cl)cc1",
        "std_free_energy": -1.8450663089752197,
        "relative_population": 0.9999689751048595
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1ccc(Cl)cc1",
        "std_free_energy": 14.663912773132324,
        "relative_population": 0.13258332492412078
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1ccc(Cl)cc1",
        "std_free_energy": 14.240527153015137,
        "relative_population": 0.20247105442959187
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1ccc(Cl)cc1",
        "std_free_energy": 13.061019897460938,
        "relative_population": 0.6585919788626594
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Cl)cc1",
        "std_free_energy": 14.439990997314453,
        "relative_population": 0.9883641568720897
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnnc1-c1ccc(Cl)cc1",
        "std_free_energy": -12.412882804870605,
        "relative_population": 0.9999952535084031
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]