[
  {
    "molid": "mol31855",
    "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -9.172182083129883,
        "relative_population": 0.9970266910992762
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O",
        "std_free_energy": -0.7884597182273865,
        "relative_population": 0.9724637473347991
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -9.788093566894531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.975,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]