[
  {
    "molid": "mol18138",
    "smiles": "CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3",
        "std_free_energy": -6.261571407318115,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3",
        "std_free_energy": 0.10676068067550659,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]