[
  {
    "molid": "mol9918",
    "smiles": "OCCNC(=S)C(=S)NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNC(=S)C(=S)NCCO",
        "std_free_energy": -7.212891101837158,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]CCNC(=S)C(=S)[N-]CCO",
        "std_free_energy": 8.19870376586914,
        "relative_population": 0.1516346033049878
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]CC[N-]C(=S)C(=S)NCCO",
        "std_free_energy": 7.907517433166504,
        "relative_population": 0.20288920337440097
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "OCC[N-]C(=S)C(=S)[N-]CCO",
        "std_free_energy": 7.05961799621582,
        "relative_population": 0.4736930181286948
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "[O-]CCNC(=S)C(=S)NCC[O-]",
        "std_free_energy": 8.284405708312988,
        "relative_population": 0.1391805148684721
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "[O-]CC[N-]C(=S)C(=S)[N-]CC[O-]",
        "std_free_energy": 9.637476921081543,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[O-]CC[N-]C(=S)C(=S)[N-]CCO",
        "std_free_energy": 9.22760009765625,
        "relative_population": 0.2578398918456179
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "[O-]CC[N-]C(=S)C(=S)NCC[O-]",
        "std_free_energy": 8.170373916625977,
        "relative_population": 0.742160108154382
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "OCC[N-]C(=S)C(=S)NCCO",
        "std_free_energy": 2.3323278427124023,
        "relative_population": 0.9927289266359255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.92,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]