[
  {
    "molid": "mol15571",
    "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -9.547454833984375,
        "relative_population": 0.2895390616200269
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -10.444782257080078,
        "relative_population": 0.7102504390399297
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -11.15989875793457,
        "relative_population": 0.9994707045073317
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -2.3884363174438477,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -8.229754447937012,
        "relative_population": 0.9999999707304148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.75999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]