[
  {
    "molid": "mol16",
    "smiles": "CN1CC[C@]23c4c5ccc(O[C@H]6OC(C(=O)O)[C@@H](O)[C@@H](O)C6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -11.101825714111328,
        "relative_population": 0.9998187221399591
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -2.1432790756225586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5",
        "std_free_energy": -7.812863349914551,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Settimo"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]