[
  {
    "molid": "mol32316",
    "smiles": "CC(C)CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -10.642868995666504,
        "relative_population": 0.7441802149585961
      },
      {
        "id": "0_3",
        "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": -9.574335098266602,
        "relative_population": 0.2556346642676177
      },
      {
        "id": "1_2",
        "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": -11.223073959350586,
        "relative_population": 0.9995006008699152
      },
      {
        "id": "2_2",
        "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": -2.391181230545044,
        "relative_population": 0.9990601333792265
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -8.346240997314453,
        "relative_population": 0.999992777388519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2350001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]