[
  {
    "molid": "mol5486",
    "smiles": "NC(=O)[C@@H](N)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H](N)Cc1ccc(O)cc1",
        "std_free_energy": -1.9151017665863037,
        "relative_population": 0.7028884741175727
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1",
        "std_free_energy": -1.0540111064910889,
        "relative_population": 0.2971115258824272
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "std_free_energy": -10.57643985748291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@@H](N)Cc1ccc([O-])cc1",
        "std_free_energy": 0.11535201966762543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]