[
  {
    "molid": "mol2626",
    "smiles": "OC1CN(C2=Nc3ncccc3C(c3ccccc3)=NC2c2cccs2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1CN(C2=Nc3ncccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1",
        "std_free_energy": -5.552781105041504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1CN(C2=Nc3[nH+]cccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1",
        "std_free_energy": -2.6135356426239014,
        "relative_population": 0.419326387944281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC1CN(C2=Nc3ncccc3C(c3ccccc3)=[NH+][C@@H]2c2cccs2)C1",
        "std_free_energy": -2.3191819190979004,
        "relative_population": 0.3124035751362443
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC1CN(C2=[NH+]c3ncccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1",
        "std_free_energy": -2.1668801307678223,
        "relative_population": 0.26827003691947465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]