[
  {
    "molid": "mol32046",
    "smiles": "C/N=C(\\C[N+](=O)[O-])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/[NH+]=C(\\C[N+](=O)[O-])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -3.2790122032165527,
        "relative_population": 0.9044725362406659
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/N=C(\\C[N+](=O)[O-])N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -1.031074047088623,
        "relative_population": 0.095527463759334
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C/[NH+]=C(\\C[N+](=O)[O-])N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": 9.497170448303223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]