[
  {
    "molid": "mol17459",
    "smiles": "Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": -5.963404655456543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH+]c2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": 0.9005295038223267,
        "relative_population": 0.3184155877850199
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]nc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": 0.7677899599075317,
        "relative_population": 0.36361548641542757
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=[NH+]C2",
        "std_free_energy": 0.9019332528114319,
        "relative_population": 0.3179689257995526
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]