[
  {
    "molid": "mol12758",
    "smiles": "Ic1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Ic1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -3.384402275085449,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Ic1ccc(-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 8.566112518310547,
        "relative_population": 0.8831701974949583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Ic1ccc(-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 10.618764877319336,
        "relative_population": 0.11339367028762565
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Ic1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -9.873769760131836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]