[
  {
    "molid": "mol16214",
    "smiles": "Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1",
        "std_free_energy": -7.338564872741699,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)c2nnn(C[C@H]3C[NH+](Cc4nccs4)CCO3)c2n1",
        "std_free_energy": -5.797682762145996,
        "relative_population": 0.9547054185939292
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]