[
  {
    "molid": "mol12599",
    "smiles": "NC(CC(=O)O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CC(=O)[O-])c1ccccn1",
        "std_free_energy": -13.197976112365723,
        "relative_population": 0.9953174263354517
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CC(=O)O)c1ccccn1",
        "std_free_energy": -4.628252029418945,
        "relative_population": 0.7873913754430262
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1",
        "std_free_energy": -3.2737226486206055,
        "relative_population": 0.20320108280238977
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@H](CC(=O)O)c1cccc[nH+]1",
        "std_free_energy": 7.114562034606934,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CC(=O)[O-])c1ccccn1",
        "std_free_energy": -6.895983695983887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2200003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.22000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]