[
  {
    "molid": "mol7102",
    "smiles": "CSc1nc(C)c(NC(C)=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(C)c(NC(C)=O)c(N)n1",
        "std_free_energy": -6.81339168548584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)c(NC(C)=O)c([NH3+])n1",
        "std_free_energy": 1.445496916770935,
        "relative_population": 0.2115437089629291
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(N)c(NC(C)=O)c(C)[nH+]1",
        "std_free_energy": 0.7058160305023193,
        "relative_population": 0.44324050578077945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(C)c(NC(C)=O)c(N)[nH+]1",
        "std_free_energy": 0.9557588696479797,
        "relative_population": 0.34521578525629143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]