[
  {
    "molid": "mol18145",
    "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CCC(c1ccccc1)O3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@@H](c1ccccc1)O3",
        "std_free_energy": -6.493165016174316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@@H](c1ccccc1)O3",
        "std_free_energy": 0.8051791191101074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]