[
  {
    "molid": "mol17415",
    "smiles": "Oc1n[nH]c(SCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1n[nH]c(SCc2ccccc2)n1",
        "std_free_energy": -6.247499465942383,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Oc1n[n-]c(SCc2ccccc2)n1",
        "std_free_energy": -3.0861854553222656,
        "relative_population": 0.45098787585805217
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1n[nH]c(SCc2ccccc2)n1",
        "std_free_energy": -3.282865524291992,
        "relative_population": 0.5490121241419479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]