[
  {
    "molid": "mol4204",
    "smiles": "Cc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(S)n1",
        "std_free_energy": -6.6219024658203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc(S)[nH+]1",
        "std_free_energy": 5.031736373901367,
        "relative_population": 0.45752676930095004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(S)n1",
        "std_free_energy": 4.861433029174805,
        "relative_population": 0.54247323069905
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc([S-])n1",
        "std_free_energy": -3.699517250061035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]