[
  {
    "molid": "mol7298",
    "smiles": "Nc1ncnc(S)c1N",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1ncnc(S)c1N",
        "std_free_energy": -7.127843379974365,
        "relative_population": 0.9994860036620437
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc(S)c1N",
        "std_free_energy": 3.935396671295166,
        "relative_population": 0.4371653907278617
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c(S)c1N",
        "std_free_energy": 4.839170455932617,
        "relative_population": 0.17706870256393734
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1c([NH3+])ncnc1S",
        "std_free_energy": 4.538780212402344,
        "relative_population": 0.23911104103402328
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1ncnc(S)c1[NH3+]",
        "std_free_energy": 5.059940814971924,
        "relative_population": 0.14199153573185444
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc([S-])c1N",
        "std_free_energy": -1.0497276782989502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3400002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]