[
  {
    "molid": "mol9453",
    "smiles": "S=C(S)N1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C([S-])N1CC[NH2+]CC1",
        "std_free_energy": -12.46969985961914,
        "relative_population": 0.9999666286855597
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=C([S-])N1CCNCC1",
        "std_free_energy": -8.484169960021973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]