[
  {
    "molid": "mol114",
    "smiles": "Oc1ccc2c3c1O[C@H]1C(O)C=C[C@H]4[C@@H](C2)NCC[C@]314",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341",
        "std_free_energy": -2.7457196712493896,
        "relative_population": 0.23931540486916655
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341",
        "std_free_energy": -3.902156114578247,
        "relative_population": 0.7606845951308335
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341",
        "std_free_energy": 3.8538413047790527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Settimo"
      }
    ]
  }
]