[
  {
    "molid": "mol30154",
    "smiles": "CCC1=C(C)C(/C=C2\\NC(=O)C(C)=C2CC)=N/C1=C\\c1[nH]c(/C=C2\\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=[NH+]/C(=C\\c2[nH]c(/C=C3\\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CC)=C1C",
        "std_free_energy": -5.02543830871582,
        "relative_population": 0.46487998225809396
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC1=C(C)C(/C=C2\\NC(=O)C(C)=C2CC)=N/C1=C\\c1[nH]c(/C=C2\\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O",
        "std_free_energy": -5.166150093078613,
        "relative_population": 0.5351200177419062
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=[NH+]/C(=C\\c2[nH]c(/C=C3\\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CC)=C1C",
        "std_free_energy": 1.2466944456100464,
        "relative_population": 0.8198483948868494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC1=C(C)C(/C=C2\\NC(=O)C(C)=C2CC)=N/C1=C\\c1[nH]c(/C=C2\\NC(=[OH+])C(C)=C2CC)c(C)c1CCC(=O)O",
        "std_free_energy": 3.4547057151794434,
        "relative_population": 0.09011694081563287
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCC1=C(C)C(/C=C2\\NC(=[OH+])C(C)=C2CC)=N/C1=C\\c1[nH]c(/C=C2\\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O",
        "std_free_energy": 3.712812900543213,
        "relative_population": 0.06961645654108582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]