[
  {
    "molid": "mol8041",
    "smiles": "Nc1ncnc2nc(Cl)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2nc(Cl)cnc12",
        "std_free_energy": -7.049120903015137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2nc(Cl)cnc12",
        "std_free_energy": 1.5868791341781616,
        "relative_population": 0.1643498291309671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2nc(Cl)c[nH+]c12",
        "std_free_energy": 1.840745210647583,
        "relative_population": 0.1275018894844707
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2nc(Cl)cnc12",
        "std_free_energy": 1.2261160612106323,
        "relative_population": 0.2357472681208062
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2nc(Cl)cnc12",
        "std_free_energy": 0.8831989765167236,
        "relative_population": 0.3321801419852972
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH+]c(Cl)cnc12",
        "std_free_energy": 1.7456575632095337,
        "relative_population": 0.14022087127845878
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]