[
  {
    "molid": "mol31423",
    "smiles": "NC(Cc1ccccc1)C(=O)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)NO",
        "std_free_energy": -6.035505771636963,
        "relative_population": 0.9791944852012782
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NO",
        "std_free_energy": -6.401474475860596,
        "relative_population": 0.9999542651183388
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)N[O-]",
        "std_free_energy": -0.08343271911144257,
        "relative_population": 0.7185439448255299
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[N-]O",
        "std_free_energy": 0.8538178205490112,
        "relative_population": 0.2814560551744702
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]