[
  {
    "molid": "mol7624",
    "smiles": "Nc1nc(N)nc(S)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(S)n1",
        "std_free_energy": -5.271261692047119,
        "relative_population": 0.9939614391981015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(S)n1",
        "std_free_energy": 3.8174662590026855,
        "relative_population": 0.4307670232581068
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(S)nc(N)[nH+]1",
        "std_free_energy": 4.007203102111816,
        "relative_population": 0.35632048033785246
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(S)n1",
        "std_free_energy": 4.627013683319092,
        "relative_population": 0.1917169317494325
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)nc([S-])n1",
        "std_free_energy": -2.8929452896118164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]