[
  {
    "molid": "mol9512",
    "smiles": "CSCCC(N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@H](N)C(=O)NO",
        "std_free_energy": -5.504020690917969,
        "relative_population": 0.9718478994691255
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -6.277071952819824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSCC[C@H](N)C(=O)N[O-]",
        "std_free_energy": 0.8505813479423523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]