[
  {
    "molid": "mol8338",
    "smiles": "Nc1ncnc2[nH]nnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2[nH]nnc12",
        "std_free_energy": -5.885181427001953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH][nH+]nc12",
        "std_free_energy": 2.4954826831817627,
        "relative_population": 0.6471334367286999
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH]n[nH+]c12",
        "std_free_energy": 4.276655673980713,
        "relative_population": 0.10900344874439995
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2[nH]nnc12",
        "std_free_energy": 4.297846794128418,
        "relative_population": 0.1067178463342765
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2[nH]nnc12",
        "std_free_energy": 4.3663506507873535,
        "relative_population": 0.09965204265859824
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc2[n-]nnc12",
        "std_free_energy": -6.561866760253906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]