[
  {
    "molid": "mol59",
    "smiles": "CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O",
        "std_free_energy": -7.197545528411865,
        "relative_population": 0.7474038730811388
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -6.105837821960449,
        "relative_population": 0.2508607470779253
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O",
        "std_free_energy": 1.8892138004302979,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -12.677694320678711,
        "relative_population": 0.9753274120395641
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -8.669820785522461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]