[
  {
    "molid": "mol12757",
    "smiles": "Clc1cccc(-c2nnn[nH]2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cccc(-c2nnn[nH]2)c1",
        "std_free_energy": -3.2015180587768555,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc(-c2[nH]nn[nH+]2)c1",
        "std_free_energy": 10.208562850952148,
        "relative_population": 0.7637414680452799
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1cccc(-c2n[nH+]n[nH]2)c1",
        "std_free_energy": 11.416681289672852,
        "relative_population": 0.22817454870778245
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1cccc(-c2nnn[n-]2)c1",
        "std_free_energy": -10.026689529418945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6099999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]