[
  {
    "molid": "mol15302",
    "smiles": "CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1",
        "std_free_energy": -3.5807881355285645,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1",
        "std_free_energy": -5.841156959533691,
        "relative_population": 0.053576957220137195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1",
        "std_free_energy": -8.712727546691895,
        "relative_population": 0.9464230427798628
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1",
        "std_free_energy": -2.321213483810425,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]