[
  {
    "molid": "mol2739",
    "smiles": "CC#Cc1cc(C)c(C2C(=O)CC(Cc3ccccn3)C2=O)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1cc(C)c([C@@H]2C(=O)C[C@H](Cc3ccccn3)C2=O)c(C)c1",
        "std_free_energy": -5.022732257843018,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1cc(C)c([C@@H]2C(=O)C[C@H](Cc3cccc[nH+]3)C2=O)c(C)c1",
        "std_free_energy": -1.1159954071044922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      }
    ]
  }
]