[
  {
    "molid": "mol12714",
    "smiles": "NC(Cc1c[nH]c(=S)[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]",
        "std_free_energy": -12.622276306152344,
        "relative_population": 0.9999867299350956
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O",
        "std_free_energy": -1.6307522058486938,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]",
        "std_free_energy": -8.508039474487305,
        "relative_population": 0.9999639780719601
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)[O-]",
        "std_free_energy": 5.331259727478027,
        "relative_population": 0.3709848325276593
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)[O-]",
        "std_free_energy": 4.8295698165893555,
        "relative_population": 0.6126850933459677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4700003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.8400000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]