[
  {
    "molid": "mol25735",
    "smiles": "Cn1cnc(N)cc1=S",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(N)cc1=S",
        "std_free_energy": 1.435350775718689,
        "relative_population": 0.6708200651493778
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc([NH3+])cc1=S",
        "std_free_energy": 2.1534504890441895,
        "relative_population": 0.3271442576284693
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cnc([NH3+])cc1=[SH+]",
        "std_free_energy": 13.588053703308105,
        "relative_population": 0.2741995884883805
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c[nH+]c([NH3+])cc1=S",
        "std_free_energy": 15.055303573608398,
        "relative_population": 0.06321909528196827
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c[nH+]c(N)cc1=[SH+]",
        "std_free_energy": 12.705766677856445,
        "relative_population": 0.6625813162296513
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]