[
  {
    "molid": "mol62",
    "smiles": "CC(=O)Oc1ccc2c3c1O[C@@H]1C(OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314",
        "std_free_energy": -3.62491512298584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314",
        "std_free_energy": -7.2627458572387695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]