[
  {
    "molid": "mol14299",
    "smiles": "NCC(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -9.45173454284668,
        "relative_population": 0.19931230852400278
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -10.842208862304688,
        "relative_population": 0.800588677183876
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -11.78175163269043,
        "relative_population": 0.9997948629269418
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -2.6918230056762695,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -7.614568710327148,
        "relative_population": 0.9999999409248229
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4549999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6099999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]