[
  {
    "molid": "mol25926",
    "smiles": "C(Cc1nnn[nH]1)Cc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(Cc1nnn[nH]1)Cc1nnn[nH]1",
        "std_free_energy": -2.5095090866088867,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C(Cc1nnn[n-]1)Cc1nnn[nH]1",
        "std_free_energy": -6.7924933433532715,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C(Cc1nnn[n-]1)Cc1nnn[n-]1",
        "std_free_energy": -8.699674606323242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.94999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]