[
  {
    "molid": "mol11591",
    "smiles": "S=c1[nH]c2cc3c(cc2[nH]1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=c1[nH]c2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -6.269383430480957,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=c1[n-]c2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": 2.6147539615631104,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]