[
  {
    "molid": "mol13382",
    "smiles": "Cc1nc(-c2ccccc2S)[nH]c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C",
        "std_free_energy": -7.062075614929199,
        "relative_population": 0.9694137019752758
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c(-c2ccccc2S)[nH+]c1C",
        "std_free_energy": -2.428926944732666,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(-c2ccccc2[S-])[nH]c1C",
        "std_free_energy": -1.4250491857528687,
        "relative_population": 0.9999961471966536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]