[
  {
    "molid": "mol30178",
    "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O",
        "std_free_energy": -3.5878634452819824,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O",
        "std_free_energy": -8.360249519348145,
        "relative_population": 0.4301248947029021
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O",
        "std_free_energy": -8.641401290893555,
        "relative_population": 0.5697669347779013
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O",
        "std_free_energy": -8.504281997680664,
        "relative_population": 0.9999369395925515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]