[
  {
    "molid": "mol13527",
    "smiles": "CN1C2CCC(C2)N1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1[C@@H]2CC[C@@H](C2)[NH+]1C",
        "std_free_energy": -5.639113426208496,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C",
        "std_free_energy": -3.1022939682006836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8899999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]