[
  {
    "molid": "mol32708",
    "smiles": "CC(CCCNCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CCCNCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C",
        "std_free_energy": -2.349421977996826,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](CCC[NH2+]Cc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C",
        "std_free_energy": -8.43867301940918,
        "relative_population": 0.9676945942513943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0600004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]