[
  {
    "molid": "mol3083",
    "smiles": "CC(N)=S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(N)=S",
        "std_free_energy": -8.283479690551758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(N)=[SH+]",
        "std_free_energy": 12.18239974975586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC([NH-])=S",
        "std_free_energy": 6.723181247711182,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.3999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -2.135,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]