[
  {
    "molid": "mol14654",
    "smiles": "C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12",
        "std_free_energy": -5.272977352142334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12",
        "std_free_energy": -8.081231117248535,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12",
        "std_free_energy": 1.704314947128296,
        "relative_population": 0.43626839254634103
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12",
        "std_free_energy": 2.5893595218658447,
        "relative_population": 0.18004612326998148
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C=C[C@]1([OH2+])C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12",
        "std_free_energy": 1.8351466655731201,
        "relative_population": 0.38276679551885745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]