[
  {
    "molid": "mol7067",
    "smiles": "CSc1ncc(NC=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc(NC=O)c(N)n1",
        "std_free_energy": -7.051785945892334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(N)c(NC=O)c[nH+]1",
        "std_free_energy": 1.3634302616119385,
        "relative_population": 0.6045197905847562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ncc(NC=O)c([NH3+])n1",
        "std_free_energy": 2.847334623336792,
        "relative_population": 0.13707525019927166
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ncc(NC=O)c(N)[nH+]1",
        "std_free_energy": 2.213336706161499,
        "relative_population": 0.25840495921597206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]