[
  {
    "molid": "mol14676",
    "smiles": "S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1",
        "std_free_energy": -6.6740007400512695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1",
        "std_free_energy": 15.695148468017578,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1",
        "std_free_energy": 0.1083022803068161,
        "relative_population": 0.5701888064266589
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1",
        "std_free_energy": 0.39092379808425903,
        "relative_population": 0.42981119357334113
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -3.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -3.3099999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]