[
  {
    "molid": "mol6407",
    "smiles": "Nc1ccc(Cl)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Cl)nc1N",
        "std_free_energy": -7.455686092376709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(Cl)[nH+]c1N",
        "std_free_energy": 1.057275652885437,
        "relative_population": 0.19675074859701036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(Cl)ccc1[NH3+]",
        "std_free_energy": 0.30233731865882874,
        "relative_population": 0.4185833468820831
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(Cl)nc1[NH3+]",
        "std_free_energy": 0.3868381679058075,
        "relative_population": 0.38466590452090654
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(Cl)nc1[NH3+]",
        "std_free_energy": 11.90112018585205,
        "relative_population": 0.37890173764406676
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1[nH+]c(Cl)ccc1[NH3+]",
        "std_free_energy": 12.202070236206055,
        "relative_population": 0.28043076115289733
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc(Cl)[nH+]c1[NH3+]",
        "std_free_energy": 12.007490158081055,
        "relative_population": 0.34066750120303585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.910000026226044,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]