[
  {
    "molid": "mol2624",
    "smiles": "FCCNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FCCNC1=Nc2ncccc2C(c2ccccc2)=N[C@@H]1c1cccs1",
        "std_free_energy": -5.290848731994629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FCCNC1=[NH+]c2ncccc2C(c2ccccc2)=N[C@@H]1c1cccs1",
        "std_free_energy": -3.992466449737549,
        "relative_population": 0.6289646419992838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FCCNC1=Nc2[nH+]cccc2C(c2ccccc2)=N[C@@H]1c1cccs1",
        "std_free_energy": -2.9589340686798096,
        "relative_population": 0.22375297676071812
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FCCNC1=Nc2ncccc2C(c2ccccc2)=[NH+][C@@H]1c1cccs1",
        "std_free_energy": -2.540743112564087,
        "relative_population": 0.14728238123999815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]