[
  {
    "molid": "mol8820",
    "smiles": "N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": -5.315732002258301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": -6.913839340209961,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 2.3316900730133057,
        "relative_population": 0.3696016386450094
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 3.358863353729248,
        "relative_population": 0.13232387191579625
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 2.0333662033081055,
        "relative_population": 0.4980744894391944
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[N-][N-]C(=O)CNC(=O)OCc1ccccc1",
        "std_free_energy": 8.448079109191895,
        "relative_population": 0.46426408176136114
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)C[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 9.465604782104492,
        "relative_population": 0.1678260219426006
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)C[N-]C(=O)OCc1ccccc1",
        "std_free_energy": 8.680694580078125,
        "relative_population": 0.3679098962960382
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]