[
  {
    "molid": "mol5064",
    "smiles": "CSc1nc2cc3c(cc2[nH]1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -6.196110248565674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3",
        "std_free_energy": -2.3028335571289062,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2cc3c(cc2[n-]1)CCCC3",
        "std_free_energy": 9.102143287658691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]