[
  {
    "molid": "mol10809",
    "smiles": "OCCCNC(=S)C(=S)NCCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCNC(=S)C(=S)NCCCO",
        "std_free_energy": -7.094001293182373,
        "relative_population": 1.0
      },
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        "id": "-3_1",
        "charge": -3,
        "smiles": "[O-]CCC[N-]C(=S)C(=S)NCCC[O-]",
        "std_free_energy": 7.771565914154053,
        "relative_population": 0.780829256627728
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        "id": "-3_2",
        "charge": -3,
        "smiles": "[O-]CCC[N-]C(=S)C(=S)[N-]CCCO",
        "std_free_energy": 9.042071342468262,
        "relative_population": 0.21917074337227208
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "OCCC[N-]C(=S)C(=S)NCCCO",
        "std_free_energy": 2.897933006286621,
        "relative_population": 0.9835002396070859
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-]CCCNC(=S)C(=S)NCCC[O-]",
        "std_free_energy": 8.320597648620605,
        "relative_population": 0.12263315771441144
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-]CCC[N-]C(=S)C(=S)NCCCO",
        "std_free_energy": 7.284492492675781,
        "relative_population": 0.34560710574430753
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-]CCCNC(=S)C(=S)[N-]CCCO",
        "std_free_energy": 7.881284236907959,
        "relative_population": 0.19028269847971455
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "OCCC[N-]C(=S)C(=S)[N-]CCCO",
        "std_free_energy": 7.393162727355957,
        "relative_population": 0.31001862075941544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.29,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]