[
  {
    "molid": "mol8160",
    "smiles": "CSC1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSC1=Nc2nccnc2CN1",
        "std_free_energy": -6.916501998901367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSC1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": -0.2542787790298462,
        "relative_population": 0.21681546174688807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSC1=[NH+]c2nccnc2CN1",
        "std_free_energy": -1.049507975578308,
        "relative_population": 0.4802351028486723
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSC1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": -0.5887981057167053,
        "relative_population": 0.3029494354044397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]