[
  {
    "molid": "mol2591",
    "smiles": "C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1",
        "std_free_energy": -4.180108547210693,
        "relative_population": 0.7039870691582636
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -3.313751697540283,
        "relative_population": 0.2960129308417365
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -8.6456937789917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      }
    ]
  }
]