[
  {
    "molid": "mol2619",
    "smiles": "OCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNC1=Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1",
        "std_free_energy": -5.240169048309326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCNC1=Nc2ccccc2C(c2ccccc2)=[NH+][C@H]1c1cccs1",
        "std_free_energy": -3.4852781295776367,
        "relative_population": 0.10098008959113197
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCNC1=[NH+]c2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1",
        "std_free_energy": -5.67165994644165,
        "relative_population": 0.899019910408868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]