[
  {
    "molid": "mol1777",
    "smiles": "CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C",
        "std_free_energy": -4.192992210388184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C",
        "std_free_energy": -7.948988914489746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]