[
  {
    "molid": "mol2632",
    "smiles": "CNC1=Nc2nc(C)ccc2C(c2cccs2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC1=Nc2nc(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1",
        "std_free_energy": -4.955900192260742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1=[NH+]c2nc(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1",
        "std_free_energy": -4.531922817230225,
        "relative_population": 0.5424894904928054
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1=Nc2nc(C)ccc2C(c2cccs2)=[NH+][C@@H]1c1cccs1",
        "std_free_energy": -3.0296530723571777,
        "relative_population": 0.12077133544619226
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1=Nc2[nH+]c(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1",
        "std_free_energy": -4.055062770843506,
        "relative_population": 0.33673917406100246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]