[
  {
    "molid": "mol30179",
    "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=N/C(=C\\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=N/C(=C\\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C",
        "std_free_energy": -3.8484463691711426,
        "relative_population": 0.7610909160073579
      },
      {
        "id": "0_2",
        "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(CCC(=O)[O-])=C1C",
        "std_free_energy": -1.715393304824829,
        "relative_population": 0.09017026852638366
      },
      {
        "id": "0_3",
        "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(CCC(=O)O)=C1C",
        "std_free_energy": -2.2158854007720947,
        "relative_population": 0.14873881546625844
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=N/C(=C\\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C",
        "std_free_energy": -9.003287315368652,
        "relative_population": 0.48762622181320764
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCC1=C(C)C(=O)N/C1=C\\C1=N/C(=C\\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C",
        "std_free_energy": -9.000065803527832,
        "relative_population": 0.4860578557770132
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]