[
  {
    "molid": "mol15511",
    "smiles": "NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O",
        "std_free_energy": -6.072221755981445,
        "relative_population": 0.1302634186197684
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -7.970512866973877,
        "relative_population": 0.8694404191695498
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O",
        "std_free_energy": 0.619137704372406,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.366239547729492,
        "relative_population": 0.9946386393675566
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.403904914855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]