[
  {
    "molid": "mol8211",
    "smiles": "CSc1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cnc2ncncc2n1",
        "std_free_energy": -6.9586029052734375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cnc2nc[nH+]cc2n1",
        "std_free_energy": 3.4931554794311523,
        "relative_population": 0.28245352428577686
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cnc2ncncc2[nH+]1",
        "std_free_energy": 4.016863822937012,
        "relative_population": 0.16730285579373097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1c[nH+]c2ncncc2n1",
        "std_free_energy": 4.272853374481201,
        "relative_population": 0.12951751541969136
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1cnc2[nH+]cncc2n1",
        "std_free_energy": 3.0946874618530273,
        "relative_population": 0.4207261045008008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]