[
  {
    "molid": "mol2971",
    "smiles": "Nc1ncnc2ccc(-c3cccc(F)c3)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2ccc(-c3cccc(F)c3)nc12",
        "std_free_energy": -6.972806930541992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2ccc(-c3cccc(F)c3)nc12",
        "std_free_energy": -0.5347735285758972,
        "relative_population": 0.2091614306461696
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2ccc(-c3cccc(F)c3)nc12",
        "std_free_energy": -0.8573189973831177,
        "relative_population": 0.28877614929492473
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2ccc(-c3cccc(F)c3)[nH+]c12",
        "std_free_energy": -0.7180254459381104,
        "relative_population": 0.25122734009248154
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2ccc(-c3cccc(F)c3)nc12",
        "std_free_energy": -0.7164628505706787,
        "relative_population": 0.250835079966424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]