[
  {
    "molid": "mol31659",
    "smiles": "CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@@]3([O-])[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -9.674639701843262,
        "relative_population": 0.9871006972804669
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -6.50419807434082,
        "relative_population": 0.9834751735683644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]