[
  {
    "molid": "mol2954",
    "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F",
        "std_free_energy": -5.416701316833496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cc(CN2CCC([NH2+]c3ncnc4sc(Cl)cc34)CC2)ccc1F",
        "std_free_energy": -4.84199333190918,
        "relative_population": 0.056591340246748015
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1cc(C[NH+]2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F",
        "std_free_energy": -7.630172252655029,
        "relative_population": 0.9196883798172273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]