[
  {
    "molid": "mol32894",
    "smiles": "N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]",
        "std_free_energy": -12.468335151672363,
        "relative_population": 0.9951595556065915
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc([NH+](CCCl)CCCl)cc1)C(=O)[O-]",
        "std_free_energy": -6.222214698791504,
        "relative_population": 0.9388152431670648
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O",
        "std_free_energy": -3.4660520553588867,
        "relative_population": 0.05964772789911354
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]",
        "std_free_energy": -5.863905906677246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]