[
  {
    "molid": "mol14794",
    "smiles": "NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O",
        "std_free_energy": -8.349863052368164,
        "relative_population": 0.9841260259379925
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O",
        "std_free_energy": -8.562531471252441,
        "relative_population": 0.9999886052277142
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O",
        "std_free_energy": 3.1680097579956055,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O",
        "std_free_energy": 9.93301010131836,
        "relative_population": 0.9995650909980003
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]",
        "std_free_energy": 11.153502464294434,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]",
        "std_free_energy": -0.11778613924980164,
        "relative_population": 0.9975646954153294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.89,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.88999998569489,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]