[
  {
    "molid": "mol16233",
    "smiles": "CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1[C@@H]2C[C@@H](OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@H]12",
        "std_free_energy": -5.216154098510742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@@H]2C[C@@H](OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@H]12",
        "std_free_energy": -7.235459804534912,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]