[
  {
    "molid": "mol2849",
    "smiles": "COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3n2)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3n2)cc1OC",
        "std_free_energy": -6.285371780395508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc([NH2+]c3ccc(F)cc3F)c3ccccc3n2)cc1OC",
        "std_free_energy": -0.4465600252151489,
        "relative_population": 0.2587764511062851
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc3ccccc3c(Nc3ccc(F)cc3F)[nH+]2)cc1OC",
        "std_free_energy": -0.6547304391860962,
        "relative_population": 0.3186632746183249
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3[nH+]2)cc1OC",
        "std_free_energy": -0.9369275569915771,
        "relative_population": 0.42256027427538995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]