[
  {
    "molid": "mol8431",
    "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
        "std_free_energy": -5.196054935455322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12",
        "std_free_energy": -7.469882965087891,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]