[
  {
    "molid": "mol4937",
    "smiles": "Clc1ccc(CNc2ncnc3[nH]ncc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc(CNc2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -7.564170837402344,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1",
        "std_free_energy": -0.012081339955329895,
        "relative_population": 0.2614414157439856
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1",
        "std_free_energy": -0.26280492544174194,
        "relative_population": 0.3359404164758111
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1",
        "std_free_energy": 0.09940198063850403,
        "relative_population": 0.23386099636929258
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1",
        "std_free_energy": 0.42566806077957153,
        "relative_population": 0.16875717141091076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]