[
  {
    "molid": "mol16020",
    "smiles": "C[C@]1(N)C[C@]1(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(N)C[C@]1(C)N",
        "std_free_energy": -2.3049938678741455,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(N)C[C@]1(C)[NH3+]",
        "std_free_energy": -7.970465660095215,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@]1([NH3+])C[C@]1(C)[NH3+]",
        "std_free_energy": -6.8332414627075195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]