[
  {
    "molid": "mol11798",
    "smiles": "CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O",
        "std_free_energy": -6.730535507202148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O",
        "std_free_energy": -5.065491199493408,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC1(C2=CCCCC2)C(=O)[N-]C(=S)[N-]C1=O",
        "std_free_energy": 7.322382926940918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]