[
  {
    "molid": "mol20106",
    "smiles": "CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1",
        "std_free_energy": -4.6243085861206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2[nH]c(=O)c3ccccc3[nH+]2)=N1",
        "std_free_energy": -5.355666160583496,
        "relative_population": 0.055801882750041325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=[NH+]1",
        "std_free_energy": -8.184194564819336,
        "relative_population": 0.9441981172499587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]