[
  {
    "molid": "mol19312",
    "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
        "std_free_energy": -6.89685583114624,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12",
        "std_free_energy": -0.5308551788330078,
        "relative_population": 0.09354353860126347
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12",
        "std_free_energy": -2.801971197128296,
        "relative_population": 0.9064564613987365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]