[
  {
    "molid": "mol12358",
    "smiles": "CSc1nc(N)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(N)n[nH]1",
        "std_free_energy": -6.91211462020874,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc([NH3+])n[nH]1",
        "std_free_energy": 2.4267771244049072,
        "relative_population": 0.20216618035703515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH]nc(N)[nH+]1",
        "std_free_energy": 1.8436967134475708,
        "relative_population": 0.3621905466064543
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)[nH+][nH]1",
        "std_free_energy": 1.6590434312820435,
        "relative_population": 0.4356432730365106
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]