[
  {
    "molid": "mol32470",
    "smiles": "CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -10.812553405761719,
        "relative_population": 0.8059661233589878
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -9.387999534606934,
        "relative_population": 0.19392817138222448
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -11.6830415725708,
        "relative_population": 0.9996501578440588
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -2.496060848236084,
        "relative_population": 0.9983520619230947
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -7.619140625,
        "relative_population": 0.9999891494787261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4200001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.73000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]