[
  {
    "molid": "mol6408",
    "smiles": "Nc1cnc(Cl)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(Cl)cc1N",
        "std_free_energy": -6.260100364685059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc(Cl)cc1[NH3+]",
        "std_free_energy": -1.1271071434020996,
        "relative_population": 0.22561941106305408
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(Cl)cc1N",
        "std_free_energy": -1.2580128908157349,
        "relative_population": 0.257174618935138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(Cl)ncc1[NH3+]",
        "std_free_energy": -1.9566987752914429,
        "relative_population": 0.517205970001808
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1cc(Cl)[nH+]cc1[NH3+]",
        "std_free_energy": 10.156225204467773,
        "relative_population": 0.5890604998776278
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1c[nH+]c(Cl)cc1[NH3+]",
        "std_free_energy": 11.555728912353516,
        "relative_population": 0.14533264039594068
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1cnc(Cl)cc1[NH3+]",
        "std_free_energy": 10.952736854553223,
        "relative_population": 0.2656068597264316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.800000011920929,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]