[
  {
    "molid": "mol27552",
    "smiles": "CNC(=S)NCCCCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC(=S)NCCCCc1c[nH]cn1",
        "std_free_energy": -5.3086042404174805,
        "relative_population": 0.9999999619482649
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=S)NCCCCc1c[nH]c[nH+]1",
        "std_free_energy": -7.237452507019043,
        "relative_population": 0.9989096874424622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]