[
  {
    "molid": "mol10807",
    "smiles": "O=C(O)CCNC(=S)C(=S)NCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCNC(=S)C(=S)NCCC(=O)O",
        "std_free_energy": -2.3667891025543213,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCNC(=S)C(=S)NCCC(=O)[O-]",
        "std_free_energy": -11.11335563659668,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])CC[N-]C(=S)C(=S)[N-]CCC(=O)[O-]",
        "std_free_energy": 5.070847511291504,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CC[N-]C(=S)C(=S)NCCC(=O)[O-]",
        "std_free_energy": 0.46670570969581604,
        "relative_population": 0.9883929878883986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCNC(=S)C(=S)NCCC(=O)O",
        "std_free_energy": -9.036352157592773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.41,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.32,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.19,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]