[
  {
    "molid": "mol14436",
    "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -10.698394775390625,
        "relative_population": 0.7896051262200995
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -9.375364303588867,
        "relative_population": 0.21029314974914426
      },
      {
        "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": -11.614846229553223,
        "relative_population": 0.9996851572958846
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -2.450716972351074,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-]",
        "std_free_energy": 10.82657527923584,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -7.603484630584717,
        "relative_population": 0.9999999658840572
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.64,
        "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"
      },
      {
        "pka_value": 9.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]