[
  {
    "molid": "mol13442",
    "smiles": "CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21",
        "std_free_energy": -1.0564820766448975,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21",
        "std_free_energy": -9.283365249633789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]