[
  {
    "molid": "mol34078",
    "smiles": "COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1",
        "std_free_energy": -3.6815052032470703,
        "relative_population": 0.4407627260362514
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([O-])c(NC=O)c2)cc1",
        "std_free_energy": -3.919572353363037,
        "relative_population": 0.5592372739637487
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(NC=O)c2)cc1",
        "std_free_energy": -8.747358322143555,
        "relative_population": 0.998081682928148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]