[
  {
    "molid": "mol38114",
    "smiles": "C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -7.521115303039551,
        "relative_population": 0.5471358744081551
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -7.332010269165039,
        "relative_population": 0.45286412559184497
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -10.464075088500977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72000026702881,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]