[
  {
    "molid": "mol4968",
    "smiles": "Cc1nc(N)c2ncsc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2ncsc2n1",
        "std_free_energy": -6.754440784454346,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2scnc2c(N)[nH+]1",
        "std_free_energy": -0.8225642442703247,
        "relative_population": 0.3317922393367475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c2ncsc2n1",
        "std_free_energy": -0.5547019243240356,
        "relative_population": 0.25382540986866475
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c2ncsc2[nH+]1",
        "std_free_energy": -0.5501447916030884,
        "relative_population": 0.25267132544317616
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)c2[nH+]csc2n1",
        "std_free_energy": -0.10386620461940765,
        "relative_population": 0.16171102535141166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]