[
  {
    "molid": "mol1637",
    "smiles": "C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2N1",
        "std_free_energy": -2.361586093902588,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2[NH2+]1",
        "std_free_energy": -8.22709846496582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]