[
  {
    "molid": "mol28190",
    "smiles": "CN1CCC(S)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CCC([S-])CC1",
        "std_free_energy": -4.239541053771973,
        "relative_population": 0.6712554187636114
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CCC(S)CC1",
        "std_free_energy": -3.525672435760498,
        "relative_population": 0.32874458123638867
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC(S)CC1",
        "std_free_energy": -8.71427059173584,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCC([S-])CC1",
        "std_free_energy": 5.520104885101318,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]