[
  {
    "molid": "mol14437",
    "smiles": "NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -11.403116226196289,
        "relative_population": 0.9577716545488095
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -12.305574417114258,
        "relative_population": 0.9996629967505611
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -3.4019038677215576,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+]",
        "std_free_energy": 14.320463180541992,
        "relative_population": 0.14595314817810173
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 12.55421257019043,
        "relative_population": 0.8536628082202167
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -4.727539539337158,
        "relative_population": 0.9999996370803156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6099997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.7633333,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.64000010490417,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.73000001907349,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]