[
  {
    "molid": "mol507",
    "smiles": "CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1",
        "std_free_energy": -6.790342330932617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1",
        "std_free_energy": 1.6390182971954346,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1",
        "std_free_energy": 2.8948476314544678,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]