[
  {
    "molid": "mol51",
    "smiles": "CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1",
        "std_free_energy": -5.080957412719727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1",
        "std_free_energy": -6.510237216949463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]