[
  {
    "molid": "mol4892",
    "smiles": "Cn1c(S)nc2cncnc21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(S)nc2cncnc21",
        "std_free_energy": -5.429354667663574,
        "relative_population": 0.9999014000637474
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([S-])nc2cncnc21",
        "std_free_energy": -4.249824047088623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]