[
  {
    "molid": "mol674",
    "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -0.5470103025436401,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.927803993225098,
        "relative_population": 0.9964273116897059
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -7.524964332580566,
        "relative_population": 0.5662004259461018
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -7.255792617797852,
        "relative_population": 0.43258394939503186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.56,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.46000003814697,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.69999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.27999973297119,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]