[
  {
    "molid": "mol32047",
    "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O",
        "std_free_energy": -1.9018936157226562,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/NC3=NCCN3)CC[C@]12O",
        "std_free_energy": -7.297077655792236,
        "relative_population": 0.2494370743460361
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=[NH+]CCN3)CC[C@]12O",
        "std_free_energy": -8.372950553894043,
        "relative_population": 0.7314870920603108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]