[
  {
    "molid": "mol16222",
    "smiles": "O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O",
        "std_free_energy": -3.4407002925872803,
        "relative_population": 0.08559976552414653
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O",
        "std_free_energy": -5.809286117553711,
        "relative_population": 0.9144002344758535
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cn1cccc(O)c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O",
        "std_free_energy": -7.619747161865234,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O",
        "std_free_energy": -1.039102554321289,
        "relative_population": 0.938393460797176
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O",
        "std_free_energy": 1.6842987537384033,
        "relative_population": 0.06160653920282399
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]