[
  {
    "molid": "mol38065",
    "smiles": "N=C(N)N[C@@H]1CCCC[C@H]1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)N[C@@H]1CCCC[C@H]1[NH3+]",
        "std_free_energy": -8.593592643737793,
        "relative_population": 0.06254161217861286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])N[C@@H]1CCCC[C@H]1N",
        "std_free_energy": -11.300932884216309,
        "relative_population": 0.9374583878213871
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])N[C@@H]1CCCC[C@H]1[NH3+]",
        "std_free_energy": -13.265024185180664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]