[
  {
    "molid": "mol25505",
    "smiles": "O=C(O)Cn1nnc(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnc(-c2ccccc2)n1",
        "std_free_energy": -2.562291145324707,
        "relative_population": 0.9997517824095661
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)Cn1nnc(-c2ccccc2)[nH+]1",
        "std_free_energy": 12.212831497192383,
        "relative_population": 0.06397514601128766
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)Cn1nc(-c2ccccc2)n[nH+]1",
        "std_free_energy": 11.367040634155273,
        "relative_population": 0.14905055257024036
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]c(-c2ccccc2)n1",
        "std_free_energy": 9.707548141479492,
        "relative_population": 0.7835054518297518
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnc(-c2ccccc2)n1",
        "std_free_energy": -12.688663482666016,
        "relative_population": 0.9999301800833107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]