[
  {
    "molid": "mol29350",
    "smiles": "Nc1cc(C[C@H](N)C(=O)O)ccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O",
        "std_free_energy": -12.96549129486084,
        "relative_population": 0.9918363861693624
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O",
        "std_free_energy": -7.147351264953613,
        "relative_population": 0.9836057638865563
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1O",
        "std_free_energy": 3.036181688308716,
        "relative_population": 0.9999993082588489
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(C[C@H](N)C(=O)[O-])ccc1[O-]",
        "std_free_energy": 3.7706730365753174,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C[C@H](N)C(=O)[O-])ccc1O",
        "std_free_energy": -5.5261759757995605,
        "relative_population": 0.7083832697086951
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-]",
        "std_free_energy": -4.623039245605469,
        "relative_population": 0.2871051596056381
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]