[
  {
    "molid": "mol29336",
    "smiles": "Cn1cnc(C[C@H](N)C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c[nH+]c(C[C@H](N)C(=O)[O-])c1",
        "std_free_energy": -9.858634948730469,
        "relative_population": 0.10113825392571403
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1",
        "std_free_energy": -12.043232917785645,
        "relative_population": 0.898823243549689
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1",
        "std_free_energy": -11.153100967407227,
        "relative_population": 0.9996037821082249
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c[nH+]c(C[C@H]([NH3+])C(=O)O)c1",
        "std_free_energy": 0.0870189368724823,
        "relative_population": 0.999968206663356
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc(C[C@H](N)C(=O)[O-])c1",
        "std_free_energy": -6.064478874206543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]