[
  {
    "molid": "mol2794",
    "smiles": "CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1",
        "std_free_energy": -6.530491828918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2[nH+]1",
        "std_free_energy": -2.3622467517852783,
        "relative_population": 0.2668721001960399
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Nc1nc([NH2+]c2ccc(C(N)=O)cc2)c2sccc2n1",
        "std_free_energy": -1.7159343957901,
        "relative_population": 0.13983416183620107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1",
        "std_free_energy": -2.9560892581939697,
        "relative_population": 0.4832876497672918
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Nc1nc2ccsc2c(Nc2ccc(C(N)=O)cc2)[nH+]1",
        "std_free_energy": -1.476012945175171,
        "relative_population": 0.11000608820046708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]