[
  {
    "molid": "mol2629",
    "smiles": "CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cccs1",
        "std_free_energy": -4.916367530822754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1=Nc2[nH+]cccc2C(c2ccco2)=N[C@H]1c1cccs1",
        "std_free_energy": -4.192541122436523,
        "relative_population": 0.25933193845641495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1=[NH+]c2ncccc2C(c2ccco2)=N[C@H]1c1cccs1",
        "std_free_energy": -5.133925914764404,
        "relative_population": 0.6648049232476069
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1=Nc2ncccc2C(c2ccco2)=[NH+][C@H]1c1cccs1",
        "std_free_energy": -2.9633631706237793,
        "relative_population": 0.0758631382959782
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]