[
  {
    "molid": "mol19313",
    "smiles": "CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
        "std_free_energy": -6.864500999450684,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12",
        "std_free_energy": -2.957611322402954,
        "relative_population": 0.9087144417937589
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
        "std_free_energy": -0.6595730185508728,
        "relative_population": 0.091285558206241
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]